lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1(c2ccc(COc3ccccc3)cc2)c2ccccc2C2=NCCN21
InChIKey: LHBFVBJPICKOFB-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 356.43, ALogP 3.53, HBA 4, HBD 1, PSA 45.06, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1)Oc1ccc(F)cc1-3
InChIKey: JXKBRVHDTSWUJM-UUYOSTAYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 384.45, ALogP 6.39, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): COC(=O)c1cc(C(=CCCCC(=O)N(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIKey: ZKYNQXWZCSUVDN-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 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 497.59, ALogP 4.58, HBA 7, HBD 0, PSA 91.37, QED 0.35
Compound (SMILES): COC(=O)c1cc(C(=CCCCC(=O)OC(C)C)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: IUPBRMRMHADISW-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 553.44, ALogP 6.14, HBA 8, HBD 0, PSA 97.36, QED 0.19
Compound (SMILES): CCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VQFLIHCSQSPSJT-QFEZKATASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.52, ALogP 7.55, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccc(F)cc1-3
InChIKey: HMBNPWKLPBPJMY-CFRMEGHHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 397.49, ALogP 7.3, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C(F)(F)F)Oc1ccc(F)cc1-3
InChIKey: KRGHYOHPNZAIEO-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.46, ALogP 8.01, HBA 2, HBD 1, PSA 21.26, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1)N1CCNCC1
InChIKey: UCALGAJMXMXUOX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 431.47, ALogP 2.76, HBA 6, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1N(C)C)Oc1ccc(F)cc1-3
InChIKey: CWXNSHLNBNLSSS-QFEZKATASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 426.54, ALogP 7.06, HBA 3, HBD 1, PSA 24.5, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C#N)Oc1ccc(F)cc1-3
InChIKey: GPYINFZHNYJFJI-MSXFZWOLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.48, ALogP 6.86, HBA 3, HBD 1, PSA 45.05, QED 0.48
Compound (SMILES): COC(=O)c1cc(C(=CCCNC(=O)OCC(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIKey: DZNIICZDOKKLON-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 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 527.61, ALogP 5.1, HBA 8, HBD 1, PSA 109.39, QED 0.24
Compound (SMILES): COC(=O)c1cc(C(=CCCNC(=O)OCC(C)C)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: FDPCIWMHKXRSLK-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 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 568.45, ALogP 5.79, HBA 8, HBD 1, PSA 109.39, QED 0.21
Compound (SMILES): CC(C)=CCNc1nc(Cl)nc2c1ncn2C
InChIKey: DPIWKPKXBDRCGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.72, ALogP 2.39, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Cn1cnc2c(NCc3ccccc3)nc(Cl)nc21
InChIKey: QNKNBVBQFILDGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 273.73, ALogP 2.63, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): O=C(Cc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: GZUAAANARRVXPY-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 432.95, ALogP 3.7, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): OC1(c2ccc(Br)cc2)c2ccccc2C2=NCCN21
InChIKey: RAZRHYOBZPAGEG-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 329.2, ALogP 2.72, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)CC3)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: YQJYIKXQLIGWFG-VPUSJEBWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 511.58, ALogP 4.07, HBA 6, HBD 3, PSA 128.52, QED 0.35
Compound (SMILES): COC(=O)c1cccc(N[C@@H](Cc2cccc(C)c2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: YKGCZJXHFVVNSC-FTJBHMTQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 515.57, ALogP 3.73, HBA 7, HBD 3, PSA 137.75, QED 0.31
Compound (SMILES): N#C[C@H](COCc1cccc(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)Nc1ccccc1
InChIKey: MCJNEOXSKWPBMT-RPWUZVMVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B (catB)
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 443.5, ALogP 3.63, HBA 5, HBD 3, PSA 111.45, QED 0.42
Compound (SMILES): COC(=O)c1cc(C(=CCCCSC)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: NFDITGDISLEISZ-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 513.44, ALogP 6.16, HBA 7, HBD 0, PSA 71.06, QED 0.28
Compound (SMILES): COC(=O)C1=C(c2ccc(C(C)=O)c(C(C)=O)c2)CC2CCC1N2C
InChIKey: WIQKRMGNDCWEGO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 2.88, HBA 5, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): COC(=O)C1C(c2ccc(C(C)=O)c(C(C)=O)c2)CC2CCC1N2C
InChIKey: CFMJSXBSNWAVPU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 2.83, HBA 5, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: GZQYSJMGAGACBO-ZJZGAYNASA-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 617.8, ALogP -0.85, HBA 7, HBD 8, PSA 249.91, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: VRNRCEAHEGWGPY-MLCQCVOFSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 603.77, ALogP -1.24, HBA 7, HBD 8, PSA 249.91, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: RVEQTQIYEKZNGG-IRGGMKSGSA-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 683.86, ALogP -0.91, HBA 8, HBD 9, PSA 278.59, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MVPLYFJLLMYSEK-ALERXTORSA-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 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 959.12, ALogP -5.17, HBA 13, HBD 13, PSA 434.83, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: USFXJOQQFGTQGK-WJKAUMHWSA-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1074.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OEDBUHHOQBNHKZ-GFGZGKCBSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1202.38
Compound (SMILES): OC1(c2cccc(Cl)c2)c2ccccc2C2=NCCN21
InChIKey: OYWHYTUIHQDEED-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): OC1(c2ccccc2F)c2ccccc2C2=NCCCN21
InChIKey: FYQQNOWQHCVRHH-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 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 282.32, ALogP 2.49, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccccc1F)C(=O)c1cccn12
InChIKey: OUZICIYDFQJBQJ-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 341.3, ALogP 0.55, HBA 5, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(CCc1ccccc1)C(=O)c1cccn12
InChIKey: AKJJSPZUJSXSRS-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 337.34, ALogP 0.46, HBA 5, HBD 1, PSA 88.48, QED 0.65
Compound (SMILES): COC(=O)CN(C)C(=O)c1ccc[nH]1
InChIKey: WWDOWMVWBBKQDZ-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 196.21, ALogP 0.26, HBA 3, HBD 1, PSA 62.4, QED 0.71
Compound (SMILES): Nc1c2c(nc3cnccc13)OCCC2
InChIKey: HSSQLNQCMMAAPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 201.23, ALogP 1.54, HBA 4, HBD 1, PSA 61.03, QED 0.7
Compound (SMILES): Nc1c2c(nc3cnccc13)CCCC2
InChIKey: MEOMOJCPDZXFPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 199.26, ALogP 2.09, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(O)c/c(=N\c4ccccc4)oc23)C(O)C1
InChIKey: BAKDMSIYUPKGBK-RELWKKBWSA-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 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 382.42, ALogP 2.56, HBA 7, HBD 4, PSA 109.66, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: IEDCFFRFAIAYGF-AWEZNQCLSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 321.34, ALogP 1.93, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O
InChIKey: ILDPUOKUEKVHIL-QYYRPYCUSA-N
Target: Autoinducer 1 sensor kinase/phosphatase LuxN (SINGLE PROTEIN), Vibrio harveyi
UniProt: P0C5S6
Assay: Antagonist activity against Vibrio harveyi BB120 LuxN assessed as inhibition of AI-2 regulated bioluminescence and measured after 6 hrs by bioluminescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: SNBBNIBMHQGUBE-KRWDZBQOSA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.52
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LOGOEBMHHXYBID-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat brain membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 525.31, ALogP -0.01, HBA 10, HBD 5, PSA 160.44, QED 0.23
Compound (SMILES): N#CC(CN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1)c1cccnc1
InChIKey: CGVOBRGBNOENDQ-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.52, ALogP 3.67, HBA 4, HBD 0, PSA 60.23, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: MAFLHOXURZCIKH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 488.6, ALogP 1.85, HBA 8, HBD 3, PSA 133.39, QED 0.46
Compound (SMILES): N#Cc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: CWTAXHMFNPDIGT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.5, ALogP 2.35, HBA 7, HBD 2, PSA 111.01, QED 0.65
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)CCCCC1
InChIKey: LFLHHJJEMHQAFH-FUPLYUBQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 853.04, ALogP -1.6, HBA 10, HBD 10, PSA 340.27, QED 0.05
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCC(=O)NC1(C(=O)NCCCC(=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)CCCCCC1
InChIKey: JAHLQUZQPXZJCT-CYJRSITMSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1037.28
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCC(=O)NC1(C(=O)NCCC(=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)CCCCCC1
InChIKey: PYVHLAHQEKFLJK-FCAVIIGPSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1009.22
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccn12
InChIKey: RAAQRCNECYMLHM-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.2, ALogP 1.72, HBA 5, HBD 1, PSA 88.48, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](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: QWOQLRUWJQDDMQ-RKWGXVJDSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 925.19, ALogP 1.46, HBA 10, HBD 9, PSA 304.97, QED 0.03
Compound (SMILES): NCCCC[C@H](N)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: HBAZGNSBGBRHNJ-KTFZPKBHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 883.15, ALogP 1.28, HBA 10, HBD 9, PSA 301.89, QED 0.03
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=S)C(c2ccccc2)c2ccccc2)CC1
InChIKey: DXCWINALYPMAAL-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.56, ALogP 4.42, HBA 4, HBD 0, PSA 43.16, QED 0.58
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)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-LLMHPEMVSA-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
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: HJIOTKLDHVBCCS-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 623.84, ALogP -0.13, HBA 7, HBD 8, PSA 249.91, QED 0.05
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)CCCC(=O)O)Cc1ccccc1
InChIKey: UZQIDIIZXYPHBH-KGODSOPOSA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 642.8, ALogP 5.12, HBA 5, HBD 5, PSA 149.62, QED 0.16
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)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1
InChIKey: REMAMJQTIPBFTH-KRPDHNRESA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 612.73, ALogP 4.63, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NC1(C(=O)NCC(=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)CCCCCC1
InChIKey: JOGQSMFOAMZFHC-VGFLLKSVSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 981.17, ALogP -2.98, HBA 12, HBD 12, PSA 398.47, QED 0.02
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)NCc1nc2ccccc2[nH]1
InChIKey: BERNJLZEFJXCLE-KLIUHABISA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 599.73, ALogP 1.18, HBA 7, HBD 5, PSA 182.46, QED 0.23
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)NCc1ccc2c(c1)OCO2
InChIKey: IGXRWVARPATNET-DNGAFLCXSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 603.72, ALogP 1.04, HBA 8, HBD 4, PSA 172.24, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: IQSOREDSZMYXIN-OZDPOCAXSA-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 667.86, ALogP 0.3, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N
InChIKey: CQKMBZHLOYVGHW-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): OC(CCN1CCN(c2ccc3ccccc3n2)CC1)c1csc2ccccc12
InChIKey: QIIWIJVYPXMMIG-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 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCCCN21
InChIKey: JDGHEGQYEARKKK-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 347.25, ALogP 4.04, HBA 3, HBD 1, PSA 35.83, QED 0.85
Compound (SMILES): OC(CCN1CCN(c2ccc3sccc3c2)CC1)c1csc2ccccc12
InChIKey: NWAOYZLUBBEZAL-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 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 408.59, ALogP 5.36, HBA 5, HBD 1, PSA 26.71, QED 0.48
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccccc12
InChIKey: GSUYNCSYMOXEEO-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 424.57, ALogP 4.31, HBA 6, HBD 1, PSA 45.17, QED 0.66
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccccc12
InChIKey: KPJPDPHSTNUEQY-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 410.54, ALogP 3.92, HBA 6, HBD 1, PSA 45.17, QED 0.69
Compound (SMILES): CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: KNRWJASFPYLFHQ-BAJBGGCJSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 552.55, ALogP -1.6, HBA 7, HBD 6, PSA 205.66, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: RNHHMOFVNJWJCU-SJSXQSQASA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 657.86, ALogP 0.07, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1c(F)cccc1-3
InChIKey: LVCVMYKRVFAVCM-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in CV-1 cells
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.49, ALogP 7.3, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(O)nccc3c2)c2ccccc2N(C)C1=O
InChIKey: SSRHKALLHQVJPY-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 514.53, ALogP 4.35, HBA 5, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): C/C=C(\C)C(=O)c1c(O)c(/C(=C/C(=O)O)c2ccccc2)c2c(c1OC)C=CC(C)(C)O2
InChIKey: ITDQXOISWWDOGP-MSBMPMNRSA-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 434.49, ALogP 5.25, HBA 5, HBD 2, PSA 93.06, QED 0.48
Compound (SMILES): C[C@H]1[C@H](O)c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@@H]1C
InChIKey: BXENDTPSKAICGV-LKBUQDJMSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 404.46, ALogP 5.09, HBA 5, HBD 1, PSA 68.9, QED 0.57
Compound (SMILES): COc1c(I)cc(C[C@H](NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1I
InChIKey: QXMGYNWKMJYAPN-QVQZGIGXSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 1042.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HBBDNILILOBVKM-UVUUWJHSSA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 726.75, ALogP 1.38, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@]1(CO)CC[C@@H](CC(=O)OC)O1
InChIKey: PVWWLEZVABWZIL-NZQKXSOJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 414.58, ALogP 4.7, HBA 6, HBD 1, PSA 82.06, QED 0.27
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)CCCCCC1
InChIKey: TYVZWUIXPSGJNF-KDQXDSHDSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 867.07, ALogP -1.21, HBA 10, HBD 10, PSA 340.27, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)O
InChIKey: JKORGGRFHONGKP-LUWDTFEBSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 925.19, ALogP 1.76, HBA 10, HBD 11, PSA 322.55, QED 0.03
Compound (SMILES): Nc1c2c(nc3cccc(Cl)c13)OCCC2
InChIKey: LQNVTFVXRZCQBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 234.69, ALogP 2.8, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): Nc1c2c(nc3cccc(Cl)c13)CCCC2
InChIKey: KVGMGGLTJLJDFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human red blood cell (type XIII) by modified radiometric AChE assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Nc1c2c(nc3cccc(F)c13)CCCC2
InChIKey: PADRKJUJDBXCPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 216.26, ALogP 2.83, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Nc1c2c(nc3ccccc13)OCCC2
InChIKey: AOWLKNQZYMUMEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 200.24, ALogP 2.14, HBA 3, HBD 1, PSA 48.14, QED 0.71
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: LOFKMRMDVCEZEF-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 359.39, ALogP 2.93, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(Br)ccc1-2
InChIKey: XUJMJGTVTZESCM-LBPRGKRZSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.21, ALogP 2.71, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): OC1(c2ccc(Cl)cc2Cl)c2ccccc2C2=NCCN21
InChIKey: QGGJQGSZPWIKSW-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 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 319.19, ALogP 3.26, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): N#CC(c1ccncc1)N1CCN(C(=O)CC(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: FQQHZKLGYQTVQN-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 426.52, ALogP 3.12, HBA 5, HBD 1, PSA 80.46, QED 0.66
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccccc1Br)C(=O)c1cccn12
InChIKey: YWNKSYWCJZNWQN-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 402.2, ALogP 1.17, HBA 5, HBD 1, PSA 88.48, QED 0.6
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)Cc2cccc3ccccc23)CC1
InChIKey: VUJQACNUFSYVIS-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 370.46, ALogP 3.19, HBA 4, HBD 0, PSA 60.23, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: WEYDYQQPPAJGGM-NHKCCNDQSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 635.79, ALogP -0.71, HBA 7, HBD 8, PSA 249.91, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: RDZNXWKPFIJVFO-NHKCCNDQSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 652.24, ALogP -0.2, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: FYIROCVNIDRXQR-KELSAIANSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 686.69, ALogP 0.45, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): CC(=O)O[C@H]1c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@H](C)[C@H]1C
InChIKey: DDHWWLULUFLVOI-GGOJBBCOSA-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 446.5, ALogP 5.67, HBA 6, HBD 0, PSA 74.97, QED 0.37
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Br)c(Br)n12
InChIKey: ZEXBKOPEZHYFDO-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 577.99, ALogP 2.84, HBA 5, HBD 1, PSA 88.48, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): CCCN(CCC)c1ccc2c(c1)CCCC2
InChIKey: NIAGNBAOEWXBKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.38, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)/C(=C/c2ccccc2)c2ccccc2)CC1
InChIKey: QHIGLBPANWMVOO-HKOYGPOVSA-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 408.5, ALogP 4.03, HBA 4, HBD 0, PSA 60.23, QED 0.47
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)C(CCc2ccccc2)c2ccccc2)CC1
InChIKey: KNNTZDWZRCXKKM-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 424.55, ALogP 4.21, HBA 4, HBD 0, PSA 60.23, QED 0.57
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)CCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OKIJEOJBCCXHLH-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 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 803.02, ALogP -0.06, HBA 11, HBD 10, PSA 310.68, QED 0.04
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): OC1(c2ccccc2Br)c2ccccc2C2=NCCN21
InChIKey: PTUGBGDOKAFCSZ-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 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 329.2, ALogP 2.72, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): OC1(c2ccccc2)c2ccccc2C2=NCCCCN21
InChIKey: GJJALNSUHRUMFW-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 278.36, ALogP 2.74, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): CCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C/C(=O)OC)CO1
InChIKey: UJWNKQHYTRYFHD-HKWRFOASSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 412.57, ALogP 4.48, HBA 6, HBD 1, PSA 82.06, QED 0.23
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1cccc(Br)c1)C(=O)c1cccn12
InChIKey: JTLDWLFGGRIVKB-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 402.2, ALogP 1.17, HBA 5, HBD 1, PSA 88.48, QED 0.6
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Cl)cc1)C(=O)c1cccn12
InChIKey: RNSYUWJVNNFXQL-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 357.75, ALogP 1.07, HBA 5, HBD 1, PSA 88.48, QED 0.64
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-OVTDJOJUSA-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 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 404.46, ALogP 4.79, HBA 5, HBD 1, PSA 68.9, QED 0.59
Compound (SMILES): O=C(Nc1cc(F)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1
InChIKey: JIUFMEWGZOGTDZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.77, ALogP 4.32, HBA 5, HBD 3, PSA 125.82, QED 0.53
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)NC(c2ccccc2)c2ccccc2)CC1
InChIKey: DXVZCXIQVCCOEK-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 411.51, ALogP 3.76, HBA 4, HBD 1, PSA 72.26, QED 0.69
Compound (SMILES): CCCN(CCC)C1CCC2=C(CCC/C2=N\OC)C1
InChIKey: PQHRVMZXOMRVOE-ISLYRVAYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2
Measurement: Ki = 2295 nM (pChEMBL 5.639999866485596)
Descriptors: MW 278.44, ALogP 4.14, HBA 3, HBD 0, PSA 24.83, 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)CCCCN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FDBIFJGWCWHUPD-GCNYMACQSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 817.05, ALogP 0.15, 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)CCCN1CCN=C1N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YAKLGSFYTUQYBF-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 843.04, ALogP -1.17, HBA 13, HBD 10, PSA 326.28, 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)CCCNC1NCCN1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LNZZSNMCNGPDHL-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 845.06, ALogP -1.73, HBA 13, HBD 12, PSA 320.75, QED 0.03
Compound (SMILES): CCNC(=N)NCCC[C@H](N)C(=O)/N=C(/N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: JQOMFKZSHXBCPP-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 845.06, ALogP -0.66, HBA 10, HBD 12, PSA 332.57, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)/C=C1/COC(CO)(COC(C)=O)C1
InChIKey: WHCRBJLPWCSNHP-LHLOQNFPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 482.7, ALogP 6.43, HBA 6, HBD 1, PSA 82.06, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@]1(CO)CC[C@H](CC(=O)OC)O1
InChIKey: PVWWLEZVABWZIL-NFBKMPQASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 414.58, ALogP 4.7, HBA 6, HBD 1, PSA 82.06, QED 0.27
Compound (SMILES): COc1cccc2nc3c(c(N)c12)CCCO3
InChIKey: ZWEQTMLHBVSDBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 230.27, ALogP 2.15, HBA 4, HBD 1, PSA 57.37, QED 0.82