lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)NC(=O)[C@@H](N)CCCCCN)C(C)(C)C)C(=O)O
InChIKey: KDAYPBODTWHIKT-LWKXKDDLSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 826.06, ALogP 0.72, HBA 10, HBD 10, PSA 306.24, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[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)CCCCCN)C(C)(C)C)C(=O)O
InChIKey: NWHUBNGSOHGYBR-MWCICDNOSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 803.02, ALogP -0.06, HBA 11, HBD 10, PSA 310.68, QED 0.04
Compound (SMILES): COC(=O)C1=C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: QZZUDVMQVVGVGN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.33, ALogP 1.89, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12
InChIKey: QCVNMNYRNIMDKV-KRWDZBQOSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.19, ALogP 1.31, HBA 5, HBD 1, PSA 88.48, QED 0.59
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of GST-tagged human CDK1 expressed in baculovirus expression system using histone H1 as substrate incubated for 45 mins in presence of [gamma-33P]ATP by liquid scintillation counter method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12
InChIKey: QCVNMNYRNIMDKV-QGZVFWFLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.19, ALogP 1.31, HBA 5, HBD 1, PSA 88.48, QED 0.59
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: QCVHVATWUZWEJD-APIMTOQCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 628.77, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.17
Compound (SMILES): CC(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)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-JBLMJUIZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): CC(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)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-YAKNLAQTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): Cc1cccc2nc(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)oc12
InChIKey: GDYKIVNZCLFOJY-IGWDXCHXSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Activity against serine protease porcine pancreatic elastase (PPE)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 557.69, ALogP 2.75, HBA 7, HBD 3, PSA 150.71, QED 0.38
Compound (SMILES): CNC(=O)C12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
InChIKey: AGCJNWSEWOWGRS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity for human Adenosine A3 receptor expressed in CHO cell
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: HDPXLHTWJXNUCC-CTWCOEIASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against T88D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.28, ALogP 0.62, HBA 9, HBD 4, PSA 131.34, QED 0.39
Compound (SMILES): CC1=CC(C)(C)Nc2cc3nc(Cl)cc(C(F)(F)F)c3cc21
InChIKey: MOTAVLVEOHIACI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 326.75, ALogP 5.51, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CC1=CC(C)(C)Nc2cc3nc(F)cc(C(F)(F)F)c3cc21
InChIKey: UWXIYYHMMMRWDB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 310.29, ALogP 5, HBA 2, HBD 1, PSA 24.92, QED 0.55
Compound (SMILES): OC(CCN1CCN(c2cccc3[nH]ccc23)CC1)c1csc2ccccc12
InChIKey: YGFDAPGDLKIWDD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 391.54, ALogP 4.63, HBA 4, HBD 2, PSA 42.5, QED 0.52
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(Cl)nc3cc2N1
InChIKey: BFKQZVDFWSTZEH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 314.74, ALogP 5.04, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)cc(Cl)nc13)C(C)CC(C)(C)N2
InChIKey: JHNZWHOSOLPGTO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.79, ALogP 5.91, HBA 2, HBD 1, PSA 24.92, QED 0.6
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)CCC[N+](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LVYZUBJXPNPGQM-GCNYMACQSA-O
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 818.05, ALogP 0.12, HBA 10, HBD 10, PSA 282.16, QED 0.03
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CCCN(CCC)C1CCC2=C(CCC/C2=N\O)C1
InChIKey: OKGHBHDLSXHOSY-WUKNDPDISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for intrinsic activity towards Dopamine receptor D2 in CHO cells
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 264.41, ALogP 3.97, HBA 3, HBD 1, PSA 35.83, QED 0.6
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine clonal Alpha-1A adrenergic receptor
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): OC(CCN1CCN(C2C=Cc3ccccc3N2)CC1)c1csc2ccccc12
InChIKey: OJOWITMTCTZCJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 405.57, ALogP 4.41, HBA 5, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): Cc1cccc2oc(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)nc12
InChIKey: QMRLQYRCRDAKAJ-DEGRPQNXSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Activity against serine protease porcine pancreatic elastase (PPE)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 557.69, ALogP 2.75, HBA 7, HBD 3, PSA 150.71, QED 0.38
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](COC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: NCOGAESKOSUPSM-LLMHPEMVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 629.75, ALogP 5.16, HBA 6, HBD 4, PSA 146.82, QED 0.19
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-SFHVURJKSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 407.55
Compound (SMILES): OC(CCN1CCN(c2cccc3cccnc23)CC1)c1csc2ccccc12
InChIKey: XRAUKXHGDLZTOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(Br)nc3cc2N1
InChIKey: UMPQGGCUKWQNES-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.19, ALogP 5.15, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-NWLLBJEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
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)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21)C1Cc2ccccc2C1
InChIKey: UQAONJBQIBLTPQ-SXQKWGRTSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonistic activity against Bradykinin receptor B2 of guinea pig ileum longitudinal smooth muscle.
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1081.38
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)N[C@@H](C(=O)N1[C@@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C1Cc2ccccc2C1
InChIKey: WKANAPQDILLUBZ-RSGMTKPOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonistic activity against Bradykinin receptor B2 of guinea pig ileum longitudinal smooth muscle.
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1025.35
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC(=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: HYDMCZYUJWEDCS-XOELGGNHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonistic activity against Bradykinin receptor B2 of guinea pig ileum longitudinal smooth muscle.
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 925.19, ALogP 0.6, HBA 10, HBD 10, PSA 340.27, QED 0.03
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)cc(Br)nc13)C(C)CC(C)(C)N2
InChIKey: KFKPMFXGQORJPJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.24, ALogP 6.02, HBA 2, HBD 1, PSA 24.92, QED 0.56
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(F)nc3cc2N1
InChIKey: LXRMNURTZNEDTF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 298.28, ALogP 4.53, HBA 2, HBD 1, PSA 24.92, QED 0.57
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 (P236L) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonistic activity against Bradykinin receptor B2 of guinea pig ileum longitudinal smooth muscle.
Measurement: Kd = 1000 nM (pChEMBL 6)
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 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expressed in Escherichia coli DH5alpha assessed as decrease in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of cytochrome p450 reductase by LC-MS/MS method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 347.5, ALogP 5.61, HBA 2, HBD 0, PSA 29.96, QED 0.66
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 Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 334.38, ALogP -0.24, HBA 9, HBD 4, PSA 131.34, QED 0.6
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 (P236L) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 483.64, ALogP 4.02, HBA 5, HBD 2, PSA 98.4, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Nc2cc(C)c(C(=O)OCC)cc2C1/C=C/c1ccccc1
InChIKey: RCFQSGRWOQDLJK-WUKNDPDISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for Adenosine A2A receptor from rat striatal membranes using [3H]-CGH 21680
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 467.57, ALogP 6.37, HBA 5, HBD 1, PSA 64.63, QED 0.41
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonistic activity against Bradykinin receptor B2 of guinea pig ileum longitudinal smooth muscle.
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1140.35
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Activity against serine protease human liver Cathepsin B (cat-B )
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 544.65, ALogP 1.84, HBA 8, HBD 3, PSA 163.6, QED 0.38
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: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Activity against serine protease porcine pancreatic elastase (PPE)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 559.73, ALogP 2.91, HBA 7, HBD 3, PSA 137.57, QED 0.38
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: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonistic activity against Bradykinin receptor B2 of guinea pig ileum longitudinal smooth muscle.
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 881.09, ALogP -0.82, HBA 10, HBD 10, PSA 340.27, QED 0.05
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-CYBMUJFWSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
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]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
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 Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2C
InChIKey: JBSRPCWYMOJXAM-JQRITLKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding activity against Opioid receptor delta 1 using [3H]DADLE as radioligand in rat brain membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
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: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as inhibition constant for free enzyme-inhibitor complex by measuring reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 482.44, ALogP 2.4, HBA 10, HBD 6, PSA 166.14, QED 0.33
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: Inhibition of [3H]dopamine uptake in HEK cells expressing human DAT
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.4, ALogP 2.44, HBA 5, HBD 0, PSA 48, QED 0.8
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 529.68, ALogP 4.74, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(N4CCCCC4)oc23)C(O)C1
InChIKey: IKWXINBZQLDJSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Activity against serine protease bovine pancreatic Alpha-Chymotrypsinogen (BPC)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 545.68, ALogP 1.38, HBA 6, HBD 3, PSA 137.15, QED 0.36
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c2ccccc12
InChIKey: XNZUKUJONMYGIN-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (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 Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 340.47, ALogP 3.75, HBA 5, HBD 1, PSA 51.13, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1c(O)cc(O)cc1O
InChIKey: SHTJJLRPHGCOGK-ZZXKWVIFSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 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 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 274.25, ALogP 2.84, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1c(O)cc(O)cc1O
InChIKey: HYJYMZIVFPTMAO-ZZXKWVIFSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 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 = 34600 nM (pChEMBL 4.460000038146973)
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 Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.8, ALogP 3.82, HBA 4, HBD 2, PSA 87.04, QED 0.83
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: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 326.39, ALogP 5.11, HBA 3, HBD 1, PSA 24.92, QED 0.74
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: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Activity against serine protease porcine pancreatic elastase (PPE)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 559.71, ALogP 1.31, HBA 6, HBD 4, PSA 153.78, QED 0.28
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 = 2700 nM (pChEMBL 5.570000171661377)
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 = 300 nM (pChEMBL 6.519999980926514)
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: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 280.29, ALogP 4.39, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccccc1
InChIKey: BGVDGKWXUSRINR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 427.41, ALogP 5.28, HBA 4, HBD 3, PSA 112.93, QED 0.39
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: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Activity against serine protease porcine pancreatic elastase (PPE)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.23, ALogP 3.57, HBA 4, HBD 3, PSA 91.32, QED 0.68
Compound (SMILES): CCc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: RUPWEROLIACUAM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 456.45, ALogP 5.24, HBA 5, HBD 3, PSA 125.82, QED 0.35
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)ccnc13)C(C)CC(C)(C)N2
InChIKey: ANSIHTJRWWICOO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 308.35, ALogP 5.26, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): C[C@H](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(F)(F)C(=O)NCc1ccccc1
InChIKey: GDTHWYXYAHWUFN-GREBRCKQSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Activity against serine protease porcine pancreatic elastase (PPE)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 609.72, ALogP 1.94, HBA 6, HBD 4, PSA 153.78, QED 0.25
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)CCCN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: TUHCUJKBZKVCAN-VDXNIVNJSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 803.02, ALogP -0.24, HBA 11, HBD 9, PSA 287.9, QED 0.04
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)CCCNC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LLPHZQDUSXFIAY-VGPFALITSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 788.99, ALogP -0.58, HBA 11, HBD 10, PSA 296.69, QED 0.04
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)CCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VXHBEXCNGBFYIK-ODKJCKIQSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 774.97, ALogP -0.84, HBA 11, HBD 10, PSA 310.68, QED 0.04
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)CCCC[N+](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MNPDUJGZIRLSLW-CIYBFAGOSA-O
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 832.08, ALogP 0.51, HBA 10, HBD 10, PSA 282.16, QED 0.03
Compound (SMILES): Cc1ccc2nc(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)oc2c1
InChIKey: ILGKSXYPFSCDBG-IGWDXCHXSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Activity against serine protease porcine pancreatic elastase (PPE)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 557.69, ALogP 2.75, HBA 7, HBD 3, PSA 150.71, QED 0.38
Compound (SMILES): CCCC(Sc1nc(SC)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: AWVAXCYPDMVCFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]CGS-21680 binding to Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.51, ALogP 3.28, HBA 7, HBD 1, PSA 86.69, QED 0.39
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1O
InChIKey: VRAJWAGCJIXJHQ-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 Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.25, ALogP 3.96, HBA 4, HBD 3, PSA 91.32, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: DGUBZDXYXXUHTJ-QPJJXVBHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 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 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 286.28, ALogP 2.71, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: OOTAQHRUCFIGFZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 345.36, ALogP 2.37, HBA 6, HBD 0, PSA 77.05, QED 0.67
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)c1nc2ccccc2o1
InChIKey: UPZMULADGFTUKG-ZYTBWDKESA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Activity against serine protease porcine pancreatic elastase (PPE)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 543.67, ALogP 2.45, HBA 7, HBD 3, PSA 150.71, QED 0.39
Compound (SMILES): N#Cc1ccnc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: KWAQGJBZAIHRQW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 403.35, ALogP 3.39, HBA 6, HBD 3, PSA 149.61, QED 0.57
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCCC2
InChIKey: UMPZHMBRNGYJAP-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 326.44, ALogP 4.94, HBA 3, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): CCC(Sc1nc(S)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: LIAGACZBVWWNOP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]CGS-21680 binding to Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 345.45, ALogP 2.46, HBA 7, HBD 2, PSA 86.69, QED 0.32
Compound (SMILES): NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against WT human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 323.31, ALogP -2.9, HBA 10, HBD 5, PSA 174.43, QED 0.4
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N(C)C)cc2C1=O
InChIKey: SBDBQMZCLBOJPE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.43, ALogP 2.48, HBA 6, HBD 0, PSA 67.67, QED 0.77
Compound (SMILES): CC12CCC3C(CCC4=C(Sc5ccccc5)C(=O)CCC43C)C1CCC2=O
InChIKey: CLKVUYDHWSHNGQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 394.58, ALogP 6.21, HBA 3, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CCc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: AIOYXDSLGYJJDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 469.61, ALogP 3.63, HBA 5, HBD 2, PSA 98.4, QED 0.55
Compound (SMILES): COC(=O)C[C@@H]1C2C[C@H](Cc3ccccc3)C(C[C@@H]1Cc1ccccc1)N2C
InChIKey: XXQUTIIQIQULCG-GSDWIKKDSA-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 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.53, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCC[C@H]1CC2[C@@H](CC(=O)OC)[C@@H](Cc3ccccc3)CC1N2C
InChIKey: NYHLSJFRSGAHTE-YUUDKIHESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 329.48, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-GOSISDBHSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.55
Compound (SMILES): OC1(c2ccc(I)cc2)c2ccccc2C2=NCCN21
InChIKey: LUUUMVZNPJBMBU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.2, ALogP 2.56, HBA 3, HBD 1, PSA 35.83, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(I)ccn1
InChIKey: WGCULUFWZAWYAM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 504.24, ALogP 4.13, HBA 5, HBD 3, PSA 125.82, QED 0.43
Compound (SMILES): COc1ccnc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: JRTFNBZVKJXAET-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.37, ALogP 3.53, HBA 6, HBD 3, PSA 135.05, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1
InChIKey: UDESZXCXPFWRNB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 412.79, ALogP 4.18, HBA 5, HBD 3, PSA 125.82, QED 0.55
Compound (SMILES): COCc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: UWOGACPKMAWKNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 471.58, ALogP 2.82, HBA 6, HBD 2, PSA 107.63, QED 0.55
Compound (SMILES): OC1(c2ccc(F)cc2)c2ccccc2C2=NCCCN21
InChIKey: JFKCRCBRISDQOS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 282.32, ALogP 2.49, HBA 3, HBD 1, PSA 35.83, QED 0.87