lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC(c1cccnc1)N1CCN(CCNC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: HBGGHIHCBLBGLS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 439.56, ALogP 3.21, HBA 5, HBD 1, PSA 72.26, QED 0.58
Compound (SMILES): N#CC(=C1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1)c1cccnc1
InChIKey: JSIZGZYXULERFB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.52, ALogP 5.2, HBA 3, HBD 0, PSA 56.99, QED 0.55
Compound (SMILES): N#CC1(Nc2cccnc2)CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: SEWTWYZZRLOTOF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.52, ALogP 4.6, HBA 4, HBD 1, PSA 69.02, QED 0.64
Compound (SMILES): COc1ccc(CN2C(=O)c3cccn3C3(CC(=O)NC3=O)C2=O)c(OC)c1
InChIKey: ZIXFWQDAUXZZQK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 383.36, ALogP 0.43, HBA 7, HBD 1, PSA 106.94, QED 0.61
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCCO3)c2ccccc2N(C)C1=O
InChIKey: OMFRRAXMRSWCKR-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 505.52, ALogP 3.87, HBA 5, HBD 1, PSA 80.23, QED 0.57
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1cccn12
InChIKey: AHYQNEKGAJTQAW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.31, ALogP 0.32, HBA 7, HBD 1, PSA 131.62, QED 0.36
Compound (SMILES): CCCc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: GRQJNHIADXGQDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 483.64, ALogP 4.02, HBA 5, HBD 2, PSA 98.4, QED 0.5
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21)C1Cc2ccccc2C1
InChIKey: NJIWDPIEEUPLLQ-GRVYSENZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 925.19, ALogP 0.15, HBA 10, HBD 11, PSA 349.06, QED 0.03
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: GYJZZAJJENTSTP-NHFPKVKZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 in human testicular microsomes using 17alpha-hydroxypregnenolone as substrate assessed as decrease in DHEA levels at 1 nM after 90 mins by ELISA relative to control
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 347.5, ALogP 5.61, HBA 2, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): C[C@H]1Oc2c3c(c(/C(=C\C(=O)O)c4ccccc4)c(O)c2C(=O)[C@@H]1C)OC(C)(C)C=C3
InChIKey: SSJOJPHKKKSPGS-BZDXGLJRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.46, ALogP 4.69, HBA 5, HBD 2, PSA 93.06, QED 0.7
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(Cl)n12
InChIKey: LOBYUDBWSYAVFI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.64, ALogP 1.97, HBA 5, HBD 1, PSA 88.48, QED 0.56
Compound (SMILES): Nc1c2c(nc3c1CCCO3)CCCC2
InChIKey: ZPEZHGZYZCQFAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 204.27, ALogP 1.87, HBA 3, HBD 1, PSA 48.14, QED 0.7
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)CC(C)(C)C)C(=O)C(F)(F)F
InChIKey: RYPQAUZMNUNAKO-AXDSSHIGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 381.4, ALogP 1.02, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: VDLILMGMLIFWHR-KVQFHVITSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 334.38, ALogP -0.24, HBA 9, HBD 4, PSA 131.34, QED 0.6
Compound (SMILES): CC1(O)c2ccccc2C2=NCCN21
InChIKey: COJAKJVITQGBKZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 188.23, ALogP 0.93, HBA 3, HBD 1, PSA 35.83, QED 0.66
Compound (SMILES): OC1(c2ccco2)c2ccccc2C2=NCCN21
InChIKey: JLKGCKPNKMIGRY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 240.26, ALogP 1.55, HBA 4, HBD 1, PSA 48.97, QED 0.82
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCCC3=O)c2ccccc2N(C)C1=O
InChIKey: KDLJOGLRFSSOAE-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.56, ALogP 4.62, HBA 4, HBD 1, PSA 78.84, QED 0.54
Compound (SMILES): CC(c1cccnc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: RDPIGJJMCNJXDP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.51, ALogP 4.12, HBA 3, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C
InChIKey: BHODULYNBCEZDW-CKPDMFRUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 646.66, ALogP -0.74, HBA 9, HBD 8, PSA 229.05, QED 0.08
Compound (SMILES): CCCN(c1ncccc1CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: OSTKGEORQXGWEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.64, ALogP 4.02, HBA 5, HBD 2, PSA 98.4, QED 0.5
Compound (SMILES): CCC(C1=C(O)OC2CCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1
InChIKey: GEJAIAYRQKUFAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.56, ALogP 4.78, HBA 6, HBD 2, PSA 116.49, QED 0.63
Compound (SMILES): C[C@@H]1[C@H](O)c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)O[C@@H]2[C@H]3C2(C)C)O[C@@H]1C
InChIKey: NDJILOHYAHLIPO-CTKLGVQLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.46, ALogP 4.79, HBA 5, HBD 1, PSA 68.9, QED 0.59
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cccc(-c3ccccc3)c2C2=NCCN21
InChIKey: JRNGIVHBMLVCBM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine Transporter of guinea pig striatal membrane
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.84, ALogP 4.28, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): Nc1nc(N)c2nc(COC(=O)CCc3ccc(C(=O)c4ccccc4)cc3)cnc2n1
InChIKey: QBAJUWQMJJFHIK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 428.45, ALogP 2.49, HBA 9, HBD 2, PSA 146.97, QED 0.33
Compound (SMILES): CC(=O)c1cc2n(c1)C1(CC(=O)NC1=O)C(=O)N(Cc1ccc(Br)cc1F)C2=O
InChIKey: BALNXAFGIVAPKK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.23, ALogP 1.52, HBA 6, HBD 1, PSA 105.55, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Nc2cc(C)c(C(=O)OCC)cc2C1/C=C/c1ccccc1
InChIKey: RCFQSGRWOQDLJK-WUKNDPDISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1 receptors from rat cerebral cortex membranes using [3H]-(R(-PIA
Measurement: IC50 = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.57, ALogP 6.37, HBA 5, HBD 1, PSA 64.63, QED 0.41
Compound (SMILES): Nc1c2c(nc3cccc(F)c13)OCCC2
InChIKey: BXLXHYPSRHQACO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 218.23, ALogP 2.28, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): N#CC(c1cccnc1)N1CCN(CC(=O)NCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: YBLKPNCSLOPTKL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.59, ALogP 3.6, HBA 5, HBD 1, PSA 72.26, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: KDGMRQJYYKGVCJ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 373.42, ALogP 3.32, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: CIEFWAZHWHSMGL-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#CC[Si](C)(C)C)cc2C1=O
InChIKey: QLWLWJVOROKYAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 423.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: HGJUDXDUSGEVOX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 311.34, ALogP 2.28, HBA 5, HBD 0, PSA 64.43, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)NC(=O)[C@@H](N)CCCCC[N+](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OVWABJJHOAGNSE-FKBNJGARSA-O
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 846.11, ALogP 0.9, HBA 10, HBD 10, PSA 282.16, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCNC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UTFVODGFXAOPNQ-VDXNIVNJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 803.02, ALogP -0.19, HBA 11, HBD 10, PSA 296.69, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)O
InChIKey: DOSXOGUJJBDRGQ-VUBDHFCFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1140.35
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCC(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: YCJVSBPCAZZFFP-YEQRNYPQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 869.08, ALogP -0.96, HBA 10, HBD 10, PSA 340.27, QED 0.03
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CC[N+]([O-])(Cc2cccnc2)CC1
InChIKey: RTLDGXJSLFCQSJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 387.48, ALogP 3.57, HBA 3, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2ncccc2o1
InChIKey: VNUAFTKUUHDVCJ-XLHBHFNASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 544.65, ALogP 1.84, HBA 8, HBD 3, PSA 163.6, QED 0.38
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1)C(=O)c1cccn12
InChIKey: WHPXDPMKXKWUSR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 402.2, ALogP 1.18, HBA 5, HBD 1, PSA 88.48, QED 0.6
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2ccccc2s1
InChIKey: PEBVROFXLQAOHG-ZYTBWDKESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 559.73, ALogP 2.91, HBA 7, HBD 3, PSA 137.57, QED 0.38
Compound (SMILES): CCC(C1=C(O)OC2CCCCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1
InChIKey: NEYMAXZOVOFCAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 0.175 nM (pChEMBL 9.760000228881836)
Descriptors: MW 494.61, ALogP 5.56, HBA 6, HBD 2, PSA 116.49, QED 0.54
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(C(=O)N[C@@H](CO)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)CCCCCCC1
InChIKey: FEUXPIABBJMKQK-YEQRNYPQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 881.09, ALogP -0.82, HBA 10, HBD 10, PSA 340.27, QED 0.05
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(F)cc1F)C(=O)c1cccn12
InChIKey: UKMRUVJONDHJRJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 359.29, ALogP 0.69, HBA 5, HBD 1, PSA 88.48, QED 0.63
Compound (SMILES): COc1ccc(CN2C(=O)c3cccn3C3(CC(=O)NC3=O)C2=O)cc1OC
InChIKey: PVMRMOAKXPWFPL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.36, ALogP 0.43, HBA 7, HBD 1, PSA 106.94, QED 0.61
Compound (SMILES): COC(=O)c1cc(C(=CCCCC(=O)N2CCCCC2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: CTRJFCORFMPXEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 578.49, ALogP 6.2, HBA 7, HBD 0, PSA 91.37, QED 0.25
Compound (SMILES): Nc1c2c(nc3ccc(Cl)cc13)OCCC2
InChIKey: JRBPMDZHWBDEGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 234.69, ALogP 2.8, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-CYBMUJFWSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1
InChIKey: SBBCWLUBBJWDTN-UAXMPPCMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 626.75, ALogP 4.5, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): OC1(c2cccc(F)c2)c2ccccc2C2=NCCCN21
InChIKey: RPQJLSMUWJSEBE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 282.32, ALogP 2.49, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): N=C(N)N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
InChIKey: KBXJTSXSIAEOJJ-QYYRPYCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 308.3, ALogP -2.49, HBA 9, HBD 6, PSA 181.21, QED 0.26
Compound (SMILES): OC(CCN1CCN(c2ccc3ncccc3c2)CC1)c1csc2ccccc12
InChIKey: SMGADQUWFYVSES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): OC(CCN1CCN(c2cccc3ncccc23)CC1)c1csc2ccccc12
InChIKey: KCVLVGLIYSFJBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): OC(CCN1CCN(c2ccnc3ccccc23)CC1)c1csc2ccccc12
InChIKey: PBPHATQMCCALEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): Nc1c2c(nc3c1CCCC3)CCCC2
InChIKey: BMRFESVZYWRROS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 202.3, ALogP 2.42, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): Nc1c2c(nc3c1CCCO3)CCC2
InChIKey: AUOBGKPJAJDIMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 190.25, ALogP 1.48, HBA 3, HBD 1, PSA 48.14, QED 0.67
Compound (SMILES): O=C(O)CC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cccn21
InChIKey: XOCCSXZPWVAFGY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 367.19, ALogP 2.99, HBA 4, HBD 1, PSA 79.61, QED 0.84
Compound (SMILES): O=C(O)CCC1C(=O)NC(=O)c2cccn21
InChIKey: FWCGFZPCMXIJLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.2, ALogP 0.16, HBA 4, HBD 2, PSA 88.4, QED 0.71
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2C
InChIKey: JBSRPCWYMOJXAM-JQRITLKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding activity against Opioid receptor mu 1 using [3H]DAMGO as radioligand in rat brain membranes.
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: YRRJUHCZUVWGHX-VOPJJNMMSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 573.74, ALogP 1.87, HBA 6, HBD 4, PSA 153.78, QED 0.28
Compound (SMILES): CCC(C1=C(O)OC2CCCC2C1=O)c1ccccc1
InChIKey: NJHLJPYFVBVEMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 272.34, ALogP 3.72, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCC2
InChIKey: PAKVCZYVTVITSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 464.54, ALogP 4.44, HBA 6, HBD 2, PSA 120.4, QED 0.56
Compound (SMILES): COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O
InChIKey: BMLIIPOXVWESJG-LMBCONBSSA-N
Target: Monocarboxylate transporter 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P36021
Assay: Affinity On-target Cellular interaction: (Inhibition of radiolabelled [125I]T3 uptake by target expressed in MDCK1 cells) EUB0002712a SLC16A2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.44, ALogP 2.4, HBA 10, HBD 6, PSA 166.14, QED 0.33
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: QILUXHQIIPSEJB-FTXSGDFPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 523.55, ALogP -0.11, HBA 6, HBD 4, PSA 153.78, QED 0.28
Compound (SMILES): COC(=O)C1C(c2ccc(OC)c(OC)c2)CC2CCC1N2C
InChIKey: KXYMHOPZXNZJHG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human DAT
Measurement: Ki = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 319.4, ALogP 2.44, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Br)cn12
InChIKey: RIKSNPNOESCMBD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 499.09, ALogP 2.08, HBA 5, HBD 1, PSA 88.48, QED 0.51
Compound (SMILES): CNC(=O)C(=O)C(C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C
InChIKey: CDMOBPYZFKSUOJ-VVPPIPSKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.61, ALogP -0.26, HBA 6, HBD 4, PSA 153.78, QED 0.31
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: KBKMKYDYLPDZRC-UZOIYXJQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 529.68, ALogP 4.74, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: SELHXCMRUOOPIS-KOGYHZLWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1011.32
Compound (SMILES): N#CC(c1ccncc1)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1
InChIKey: KQBOPEOVYVGIOG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 439.56, ALogP 3.56, HBA 5, HBD 1, PSA 72.26, QED 0.58
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)CN(Cc2ccccc2)c2ccccc2)CC1
InChIKey: YKMHEHAOJMCWKJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 425.54, ALogP 3.5, HBA 5, HBD 0, PSA 63.47, QED 0.58
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(N4CCCCC4)oc23)C(O)C1
InChIKey: IKWXINBZQLDJSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.44, ALogP 1.97, HBA 7, HBD 3, PSA 97.38, QED 0.74
Compound (SMILES): Nc1c2c(nc3c1CCC3)CCCC2
InChIKey: YLUSMKAJIQOXPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 188.27, ALogP 2.03, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCC/N=C(/N)NC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CFEQRHAHQABPPS-VGPFALITSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 831.03, ALogP -1.26, HBA 11, HBD 11, PSA 335.07, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MPEPKWMFQGIXEZ-VGPFALITSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 788.99, ALogP -0.45, HBA 11, HBD 10, PSA 310.68, QED 0.04
Compound (SMILES): CN(C)C(=O)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)N[C@H]1CN(OCc2ccccc2)C1=O
InChIKey: IDLZKNROBHQPED-SXWKCWPCSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 545.68, ALogP 1.38, HBA 6, HBD 3, PSA 137.15, QED 0.36
Compound (SMILES): N#CC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: OBCCSMILRDHITL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.53, ALogP 5.64, HBA 3, HBD 0, PSA 47.34, QED 0.46
Compound (SMILES): N#CC(c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: QPJUHAUBTBEASL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 454.53, ALogP 4.53, HBA 5, HBD 0, PSA 90.48, QED 0.39
Compound (SMILES): CC(C#N)(c1cccnc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: FIVIVGVDQOVQOF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.52, ALogP 3.8, HBA 4, HBD 0, PSA 60.23, QED 0.64
Compound (SMILES): CC(C)C[C@H](N[C@@H](CCc1ccccc1)C1OO1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C1OO1
InChIKey: NOMIXJFPXCFDNP-HJOGWXRNSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 479.58, ALogP 3.78, HBA 6, HBD 3, PSA 107.04, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)NNC(=O)OCc1ccccc1)C(N)=O
InChIKey: OFFLVIOSLSTARL-LBPRGKRZSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.03, HBA 4, HBD 4, PSA 122.55, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(N)=O
InChIKey: YNCAXHGPWXYIPH-ZDUSSCGKSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 0.93, HBA 4, HBD 3, PSA 110.52, QED 0.66
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c2ccccc12
InChIKey: XNZUKUJONMYGIN-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35912 nM (pChEMBL 4.445000171661377)
Descriptors: MW 504.51, ALogP 1.42, HBA 10, HBD 5, PSA 210.54, QED 0.22
Compound (SMILES): COc1ccc2c(c1)N(C(=O)OC(C)C)C(CSC)C(S)=N2
InChIKey: GWKIPRVERALPRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 340.47, ALogP 3.75, HBA 5, HBD 1, PSA 51.13, QED 0.85
Compound (SMILES): CCC(=O)Nc1ccc(OCCCNC(C)C)c(Cc2ccccc2)c1
InChIKey: HWLIVMUCSVPXMX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 354.49, ALogP 4.39, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): CC(C)NCCCOc1ccc(-c2ccccc2)cc1
InChIKey: VBWUVUUOIZUSTQ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 269.39, ALogP 4.12, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): C=CCc1ccccc1OCCCNC(C)C
InChIKey: DFULLGARRYNIBF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 233.35, ALogP 3.18, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1c(O)cc(O)cc1O
InChIKey: SHTJJLRPHGCOGK-ZZXKWVIFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 274.25, ALogP 2.84, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): O=C(CBr)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FBDRYZFAXBPZEB-RHROMQPHSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.11, ALogP -2.7, HBA 6, HBD 5, PSA 119.25, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1c(O)cc(O)cc1O
InChIKey: HYJYMZIVFPTMAO-ZZXKWVIFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 335.15, ALogP 3.46, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): CCOc1ccc(Cl)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1F
InChIKey: XPCJVVJMITVUDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 374.8, ALogP 3.82, HBA 4, HBD 2, PSA 87.04, QED 0.83
Compound (SMILES): COc1ccccc1OC(CCN)c1ccccc1
InChIKey: YMASWMGBWHSISX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 257.33, ALogP 3.16, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc34)C2)c1
InChIKey: WXTUSDAECZMEAT-HDTQCMHSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 674.84, ALogP 4.22, HBA 7, HBD 5, PSA 175.72, QED 0.13
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: GUBUZCSPGKGTHR-IGGDTHMGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 675.83, ALogP 3.92, HBA 8, HBD 4, PSA 165.08, QED 0.16
Compound (SMILES): CSc1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
InChIKey: HUHDCGBRWLGVOF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 326.39, ALogP 5.11, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C
InChIKey: AGTVEWMUFIDICN-DALSCRRLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.45, ALogP 0.14, HBA 5, HBD 3, PSA 124.68, QED 0.5
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(C)C
InChIKey: QUMWDXYOLLDABT-BWEXNZAJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 615.69, ALogP 1.45, HBA 6, HBD 4, PSA 153.78, QED 0.26
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: KGDZOIVZUWZIME-XYJFARLGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.71, ALogP 1.31, HBA 6, HBD 4, PSA 153.78, QED 0.28
Compound (SMILES): COC(=O)CC[C@@H]1C2CCC(C[C@@H]1c1ccccc1)N2C
InChIKey: AEJZQZKFMMDIMX-VUROTCPHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 287.4, ALogP 3.21, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)CC1=C(Cc2ccccc2)CC2C(Cc3ccccc3)CC1N2C
InChIKey: UPUHZXXATZMRQT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 375.51, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CC(=O)[C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1C2=CCC2C(C)(C)[C@@H](O)CC[C@]12C
InChIKey: DZMAIPFWPZZKSY-MBDGPJGJSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64654
Assay: Inhibition rat liver microsome cytochrome P450DM
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 456.76, ALogP 7.98, HBA 2, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C(C)O)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: BOQKRCLAJMWJDG-ZHLGQSRNSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64654
Assay: Inhibition rat liver microsome cytochrome P450DM
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.77, ALogP 7.78, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(C#N)nc3cc2N1
InChIKey: LHQICPSUYGARIS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 305.3, ALogP 4.26, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)ccnc3cc2N1
InChIKey: LSHHHGKAQDRCEB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 280.29, ALogP 4.39, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): CCCCC(=O)N1CCN(C(C#N)c2cccnc2)CC1
InChIKey: QRZWCXHAYDPIRQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 286.38, ALogP 1.98, HBA 4, HBD 0, PSA 60.23, QED 0.83
Compound (SMILES): O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccccc1
InChIKey: BGVDGKWXUSRINR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 427.41, ALogP 5.28, HBA 4, HBD 3, PSA 112.93, QED 0.39
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccn12
InChIKey: ZPRMXUBHWPVFPA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.31, ALogP 1.43, HBA 5, HBD 1, PSA 88.48, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: BFBVBPGZHZLSEB-DUSBTPNUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 617.8, ALogP -0.85, HBA 7, HBD 8, PSA 249.91, QED 0.05
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(N)=O
InChIKey: QPTWPQOEPKLDFR-LYGRJHNNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activity of Radio-ligand Peptides upon the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1147.88
Compound (SMILES): COC(=O)/C=C/[C@@H]1C2CCC(C[C@@H]1c1ccccc1)N2C
InChIKey: OMLSVYSQLRWXNO-IDKYYLPKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 285.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cc(C([N+]#N)C(F)(F)F)cs3)ccc2[nH]1
InChIKey: DMTIRBVAOBIQJU-UHFFFAOYSA-O
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.36, ALogP 4.49, HBA 6, HBD 2, PSA 112.23, QED 0.49
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cc(CO)cs3)ccc2[nH]1
InChIKey: PRMSXBKAEWYKDJ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 331.35, ALogP 2.53, HBA 6, HBD 3, PSA 104.31, QED 0.64
Compound (SMILES): Cc1ccc2oc(C(=O)C(C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)nc2c1
InChIKey: POJOXLQXDUIPER-IGWDXCHXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 557.69, ALogP 2.75, HBA 7, HBD 3, PSA 150.71, QED 0.38
Compound (SMILES): CC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1O
InChIKey: XAPZYJFLCOBOIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 408.23, ALogP 3.57, HBA 4, HBD 3, PSA 91.32, QED 0.68