lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChIKey: OPYGFNJSCUDTBT-PMLPCWDUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 594.67, ALogP -0.59, HBA 11, HBD 2, PSA 182.48, QED 0.23
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1nc2ccccc2[nH]1)Cc1cc(F)c(F)cc1F
InChIKey: OKEWQZMZJKANPL-LXGHZNGXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.44, ALogP 2.14, HBA 5, HBD 3, PSA 116.47, QED 0.47
Compound (SMILES): Cl.Nc1ccc(CNC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1
InChIKey: GGURMVFHIOFHLG-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.43, ALogP 1.85, HBA 5, HBD 3, PSA 113.81, QED 0.46
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1ccc(S(N)(=O)=O)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AZNLEIWCGSABQD-NWGPWHLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 497.5, ALogP 0.91, HBA 6, HBD 3, PSA 147.95, QED 0.46
Compound (SMILES): CCOC(=O)COc1ccc(CNC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: VLLLKTQKPLMMGI-UNJGFRQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 520.51, ALogP 2.21, HBA 7, HBD 2, PSA 123.32, QED 0.35
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NCCN1CCOCC1
InChIKey: OUKDWNYVCNEMPJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.97, ALogP 3.1, HBA 8, HBD 3, PSA 114.63, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2c(N)ncnc2Nc2ccc(OCc3ccccc3)c(Cl)c2)cc1
InChIKey: RURBVASLDVOVQE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.99, ALogP 5.02, HBA 7, HBD 3, PSA 111.39, QED 0.28
Compound (SMILES): COCCNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: PILVVZXXLLAZDK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.89, ALogP 3.41, HBA 7, HBD 3, PSA 111.39, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: VGJXHWMSDLZKOL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.92, ALogP 4.52, HBA 6, HBD 2, PSA 93.37, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3ccsc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: UZICNABHDZJWBD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.48, ALogP 6.01, HBA 5, HBD 3, PSA 78.94, QED 0.33
Compound (SMILES): O=C(Nc1cccc(CCNc2ncnc3ccsc23)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: KUBHVFMGAOITML-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.48, ALogP 6.01, HBA 5, HBD 3, PSA 78.94, QED 0.33
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cn(CCNc2ncnc3ccsc23)cn1
InChIKey: VQYZPDHBXIROJD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.45, ALogP 4.66, HBA 7, HBD 3, PSA 96.76, QED 0.4
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cn(CCNc2ncnc3ccsc23)nn1
InChIKey: WYJOWCMPAGGKEI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.43, ALogP 4.06, HBA 8, HBD 3, PSA 109.65, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)C3Oc4ccccc4O3)cc1)CC2
InChIKey: MOPNQMNIILJCSL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.53, ALogP 4.04, HBA 6, HBD 1, PSA 69.26, QED 0.57
Compound (SMILES): CCCCCN(CCCCC)[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(N)CC(C)C)CC1
InChIKey: DIHPUPINDJBECL-NFCCVXSLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 603.72, ALogP 7.98, HBA 4, HBD 1, PSA 52.81, QED 0.2
Compound (SMILES): CC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N(CC(C)C)CC(C)C)CC1
InChIKey: GCSCFQKVZJPPIG-ZGVDRVBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 575.67, ALogP 6.91, HBA 4, HBD 1, PSA 52.81, QED 0.3
Compound (SMILES): CC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: XMCIIUVWOCNDSA-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 533.5, ALogP 3.95, HBA 5, HBD 2, PSA 95.74, QED 0.45
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIKey: MLMQMUQOOFSKQS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 437.32, ALogP 3.88, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccc3[nH]ccc3c2)CC1
InChIKey: UWLYGOUWVQJEGP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 397.91, ALogP 3.98, HBA 3, HBD 2, PSA 57.36, QED 0.66
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccc(-c3ccccn3)cc2)CC1
InChIKey: SYBNLTUHRJAZJD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.96, ALogP 4.56, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2cccc(-n3cccc3)c2)CC1
InChIKey: FBHJAUBQAWIZFE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 423.94, ALogP 4.29, HBA 4, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)c5cccc(C)c5)nn(C)c4c3)c2cc1OC
InChIKey: BZVGJBKNGHLTGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.51, ALogP 5.49, HBA 7, HBD 1, PSA 87.5, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC
InChIKey: GHZICDMSGLVSAM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.48, ALogP 7.22, HBA 7, HBD 1, PSA 87.5, QED 0.21
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)c5cccc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC
InChIKey: VCBGNDQGKNIBBK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 522.48, ALogP 6.2, HBA 7, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(Nc5ccccc5)cccc4c3)c2cc1OC
InChIKey: ZHZARFKOCTYQNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.48, ALogP 6.94, HBA 5, HBD 1, PSA 52.61, QED 0.32
Compound (SMILES): COc1ccccc1Nc1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: NDZVXPQPJNKPJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.51, ALogP 6.95, HBA 6, HBD 1, PSA 61.84, QED 0.29
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCc1nnn[nH]1
InChIKey: FGWIZMZCHKMCBT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 458.87, ALogP 3.46, HBA 7, HBD 3, PSA 125.79, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCSc1nnc[nH]1
InChIKey: DMLSEGLMTOIWBO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.94, ALogP 4.61, HBA 7, HBD 3, PSA 112.9, QED 0.25
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC[S+]([O-])c1nnc[nH]1
InChIKey: GSNPQUVDCLTJCW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 505.94, ALogP 3.63, HBA 7, HBD 3, PSA 135.96, QED 0.25
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)c1nnc[nH]1
InChIKey: ADBXTCIYDGSICL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 521.94, ALogP 3.3, HBA 8, HBD 3, PSA 147.04, QED 0.3
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: ZHASVMJSFWOVKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.99, ALogP 4.98, HBA 5, HBD 2, PSA 91.92, QED 0.39
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cc(Cl)ccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: MUPYIXZIYIPMCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 506.44, ALogP 5.63, HBA 5, HBD 2, PSA 91.92, QED 0.33
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: XZHUYCOGLMLKBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.99, ALogP 3.77, HBA 6, HBD 3, PSA 135.01, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: IOOSMPZWANJLDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 577.09, ALogP 5.92, HBA 6, HBD 3, PSA 121.02, QED 0.2
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4ccccc4)nc3)c2cc1OC
InChIKey: SNBQVLOBDRCPCE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 444.45, ALogP 4.4, HBA 7, HBD 2, PSA 111.67, QED 0.45
Compound (SMILES): COc1ccc(-c2cn[se]c2-c2ccc(OC)cc2)cc1
InChIKey: QSLNOYIPCSNQKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 344.27
Compound (SMILES): COc1ccc(-c2[se]ncc2-c2ccc(C)cc2)cc1
InChIKey: ZTXIFGCFDLCGKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.27
Compound (SMILES): Cc1ccc(-c2cn[se]c2-c2ccc(Cl)cc2)cc1
InChIKey: SIYWUUCHURNUOK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.69
Compound (SMILES): Cc1ccc(-c2[se]ncc2-c2ccc(Cl)cc2)cc1
InChIKey: NMKXOVXYAQBXPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 332.69
Compound (SMILES): Clc1ccc(-c2cn[se]c2-c2ccc(Cl)cc2)cc1
InChIKey: QKBSSPQBZVKIAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.11
Compound (SMILES): O=c1nc2n(-c3ccccc3)c3ccccc3cc-2c(=O)[nH]1
InChIKey: BBWFTVFLVHVBCD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.29, ALogP 2.18, HBA 4, HBD 1, PSA 67.75, QED 0.55
Compound (SMILES): O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1
InChIKey: WPGGHFDDFPHPOB-BBWFWOEESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.41, ALogP 2.97, HBA 2, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CCOC(=O)COc1cccc(CNC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1.Cl
InChIKey: LVMSNGWSXHIBDT-UNJGFRQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.51, ALogP 2.21, HBA 7, HBD 2, PSA 123.32, QED 0.35
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)Nc1ccc(N2CCOCC2)cc1)Cc1cc(F)c(F)cc1F
InChIKey: YLBOVAZFPDRZBM-NWXNRHFJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.5, ALogP 2.43, HBA 6, HBD 2, PSA 100.26, QED 0.58
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1cc(F)c(F)cc1F
InChIKey: IOKOSJQRFMDCIH-UEUZSHJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 483.47, ALogP 1.24, HBA 6, HBD 3, PSA 147.95, QED 0.51
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)Nc1ccc(S(=O)(=O)O)cc1)Cc1cc(F)c(F)cc1F
InChIKey: IGFWBLWYNWDRJS-UEUZSHJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.46, ALogP 1.84, HBA 6, HBD 3, PSA 142.16, QED 0.4
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)OCc1cccc(F)c1
InChIKey: DDVUCDAKPMYAMU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.91, ALogP 5.53, HBA 7, HBD 2, PSA 99.36, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2c(N)ncnc2Nc2ccc(OCc3ccccc3)c(Cl)c2)cc1
InChIKey: QGRYIZRZEGPOEO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.94, ALogP 5.3, HBA 7, HBD 3, PSA 111.39, QED 0.32
Compound (SMILES): N#Cc1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: DNJLGPOTNUZJMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 351.8, ALogP 3.91, HBA 6, HBD 2, PSA 96.85, QED 0.72
Compound (SMILES): NNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: LBJMYNVKLCTMEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 384.83, ALogP 2.64, HBA 7, HBD 4, PSA 128.18, QED 0.29
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: JJHXPDTVQKWKHA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.5, ALogP 5.47, HBA 7, HBD 3, PSA 91.83, QED 0.35
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1nc(CCNc2ncnc3ccsc23)cs1
InChIKey: IBZIMOXPGQXXBE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.5, ALogP 5.47, HBA 7, HBD 3, PSA 91.83, QED 0.35
Compound (SMILES): O=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)c1cccc(C(F)(F)F)c1
InChIKey: MRNNDSLOABKQKF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.48, ALogP 5.07, HBA 7, HBD 2, PSA 79.8, QED 0.43
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: PRKWENWOSOLBBN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.51, ALogP 5, HBA 7, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3)cc1)CC2
InChIKey: WQFANMYSSGNEFC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 416.52, ALogP 4.56, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): CC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1
InChIKey: RTJFGUXXVPALMF-JOCHJYFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 519.47, ALogP 3.56, HBA 5, HBD 2, PSA 95.74, QED 0.49
Compound (SMILES): CNCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(=O)CC(C)C)CC1
InChIKey: RRLXEAHHAHOECV-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 533.5, ALogP 3.82, HBA 5, HBD 2, PSA 81.75, QED 0.45
Compound (SMILES): CC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](C)N)CC1
InChIKey: WMCQPFSHAVAPTD-FDDCHVKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 533.5, ALogP 3.95, HBA 5, HBD 2, PSA 95.74, QED 0.48
Compound (SMILES): CC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)C(C)(C)N)CC1
InChIKey: VSIYVDQKTKABRE-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.53, ALogP 4.34, HBA 5, HBD 2, PSA 95.74, QED 0.46
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: UQIDDUFVELLMJI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 423.94, ALogP 4.29, HBA 4, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): COc1ccc(-n2ccc(CN3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1
InChIKey: STMKNDVTNDOWMY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.97, ALogP 4.3, HBA 5, HBD 1, PSA 55.73, QED 0.55
Compound (SMILES): N#Cc1ccc(-n2ccc(CN3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1
InChIKey: ZOJCSYXNGZKDMH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.95, ALogP 4.16, HBA 5, HBD 1, PSA 70.29, QED 0.59
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: GIAMAPLWLDNOGA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 491.94, ALogP 5.31, HBA 4, HBD 1, PSA 46.5, QED 0.49
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCO
InChIKey: HFSVLFVYELZPSL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.38, ALogP 3.04, HBA 5, HBD 3, PSA 91.56, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCO
InChIKey: SOERTZLAXMJFSA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 406.83, ALogP 3.7, HBA 5, HBD 3, PSA 91.56, QED 0.45
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCO
InChIKey: VHUNQCYLHGETMK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.27, ALogP 4.35, HBA 5, HBD 3, PSA 91.56, QED 0.41
Compound (SMILES): O=C(O)CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ATWQVWMVBKTFSI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.86, ALogP 4.57, HBA 5, HBD 3, PSA 108.63, QED 0.39
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCc1nnn[nH]1
InChIKey: VUNCSLBXILQSKB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.89, ALogP 3.85, HBA 7, HBD 3, PSA 125.79, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3nc4ccccc4c(=O)[nH]3)c(SCc3ccccc3)cc2Cl)cc1
InChIKey: RYKMHRABGZZVGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 591.11, ALogP 6.23, HBA 6, HBD 3, PSA 121.02, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3nc4ccccc4c(=O)[nH]3)c(SCc3ccccc3)cc2Cl)cc1
InChIKey: LEBRENHNKVEWFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 607.11, ALogP 5.93, HBA 7, HBD 3, PSA 130.25, QED 0.18
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: XSCFIODLIICBMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.53, ALogP 6.58, HBA 6, HBD 3, PSA 121.02, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cscc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: XWCXBSDUNJQEJP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.02, ALogP 5.04, HBA 6, HBD 2, PSA 91.92, QED 0.38
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: AALDLLXQQKNYQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.02, ALogP 5.04, HBA 6, HBD 2, PSA 91.92, QED 0.38
Compound (SMILES): COc1ccc(-c2cn[se]c2-c2ccc(Cl)cc2)cc1
InChIKey: MVIRVXIGHRLVRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.69
Compound (SMILES): COc1ccc(-c2[se]ncc2-c2ccc(Cl)cc2)cc1
InChIKey: YRHRCLBRUCFXCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[se]ncc2-c2ccc(F)cc2)cc1
InChIKey: ZNXSFNBTINUVRA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.3
Compound (SMILES): CCOC(=O)COc1ccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: LIWZBKWAZOQEMF-NBDGTZBISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 506.48, ALogP 2.53, HBA 7, HBD 2, PSA 123.32, QED 0.38
Compound (SMILES): CCOC(=O)COc1cccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1.Cl
InChIKey: XLKYEIBKGIAMAB-NBDGTZBISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 506.48, ALogP 2.53, HBA 7, HBD 2, PSA 123.32, QED 0.38
Compound (SMILES): CCOC(=O)COc1ccccc1NC(=O)C1CC=NN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: VAMLRHHAJDWZLC-SMRSSTSJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 506.48, ALogP 2.53, HBA 7, HBD 2, PSA 123.32, QED 0.38
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NNC(=O)CCN1CCOCC1
InChIKey: QXIJLZUHVBQWAZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 526, ALogP 2.52, HBA 9, HBD 4, PSA 143.73, QED 0.31
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1-c1nnc(CCN2CCOCC2)o1
InChIKey: ASRPLHQXFWEEDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.98, ALogP 3.96, HBA 10, HBD 2, PSA 124.45, QED 0.34
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: JTZZSQYMACOLNN-VDWJNHBNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S in human JY cells assessed as p10 accumulation by fluorescence-based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 749.96, ALogP 5.25, HBA 10, HBD 2, PSA 156.89, QED 0.29
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
InChIKey: FSFUVODFJRFRKJ-INIBMZLISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate,Â  Ac-DED(Edans)EEAbuÃ[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ã¢ Â«ke Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348].
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 770.37, ALogP 5.6, HBA 10, HBD 2, PSA 156.89, QED 0.28
Compound (SMILES): O=C(Cc1ncc(CCNc2ncnc3ccsc23)s1)Nc1cccc(C(F)(F)F)c1
InChIKey: USSPDYYDWFNICI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 463.51, ALogP 5, HBA 7, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: KLMNDRZFWQDVRL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.5, ALogP 4.45, HBA 7, HBD 3, PSA 91.83, QED 0.45
Compound (SMILES): CN(C(=O)Nc1ncc(CCNc2ncnc3ccsc23)s1)c1ccccc1
InChIKey: XEDTWCUYGFCJCQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 410.53, ALogP 4.47, HBA 7, HBD 2, PSA 83.04, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
InChIKey: NVJBRKUSNQZNKX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.53, ALogP 4.75, HBA 7, HBD 3, PSA 91.83, QED 0.43
Compound (SMILES): COc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
InChIKey: OUVKIGKEIWFBJL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.53, ALogP 4.46, HBA 8, HBD 3, PSA 101.06, QED 0.4
Compound (SMILES): CNC(C)(C)C(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(=O)CC(C)C)CC1
InChIKey: QKHCLTXQYSRSEK-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 561.55, ALogP 4.6, HBA 5, HBD 2, PSA 81.75, QED 0.41
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: IKTNZHMAWQNOLP-XQZUBTRRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 535.52, ALogP 3.8, HBA 5, HBD 3, PSA 98.9, QED 0.43
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1
InChIKey: SDIJSIKQAJHHJU-LETIRJCYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 521.49, ALogP 3.41, HBA 5, HBD 3, PSA 98.9, QED 0.47
Compound (SMILES): CNCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(O)CC(C)C)CC1
InChIKey: AXBQVTBYSIEJPU-XQZUBTRRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 535.52, ALogP 3.67, HBA 5, HBD 3, PSA 84.91, QED 0.43
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(OC(F)(F)F)cc3)c2)CC1
InChIKey: KNFCUBWPKYSSNK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 507.94, ALogP 5.19, HBA 5, HBD 1, PSA 55.73, QED 0.46
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(C3CCCC3)c2)CC1
InChIKey: JIURPIOICOLPRZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 415.97, ALogP 4.42, HBA 4, HBD 1, PSA 46.5, QED 0.73
Compound (SMILES): CC(c1ccn(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(NC(=O)COc2cccc(Cl)c2)CC1
InChIKey: KECSVTDSTFIBIO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 505.97, ALogP 5.87, HBA 4, HBD 1, PSA 46.5, QED 0.44
Compound (SMILES): Cc1cc(CN2CCC(NC(=O)COc3cccc(Cl)c3)CC2)c(C)n1-c1ccccc1
InChIKey: PWKUWNFLEPPUMD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 452, ALogP 4.91, HBA 4, HBD 1, PSA 46.5, QED 0.55
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCO
InChIKey: WEBHIXATQUSZDF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.41, ALogP 3.43, HBA 5, HBD 3, PSA 91.56, QED 0.47
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCO
InChIKey: CRVBNCXAAHWSHF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.3, ALogP 4.74, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): COc1ccccc1-c1cc2c(c3c1C(=O)NC3=O)c1cc(O)ccc1n2CCCO
InChIKey: AOGOZJCRIFBTTN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.43, ALogP 3.44, HBA 6, HBD 3, PSA 100.79, QED 0.43
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(=O)c3ccccc3n2C)c(SCc2ccccc2)cc1Cl
InChIKey: QRHWFSJBVHRJLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 81.06, QED 0.39
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(N)n[nH]2)c(S)cc1Cl
InChIKey: MKUKUBSCOBAPOO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 319.8, ALogP 1.44, HBA 6, HBD 4, PSA 113.76, QED 0.64
Compound (SMILES): CCOC(=O)[C@@H](Oc1ccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C.Cl
InChIKey: JNAKLHJZQQYPKP-FWZQSQFMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 548.56, ALogP 3.56, HBA 7, HBD 2, PSA 123.32, QED 0.33
Compound (SMILES): CCOC(=O)[C@H](Oc1ccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C.Cl
InChIKey: JNAKLHJZQQYPKP-AIJHWIFPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 548.56, ALogP 3.56, HBA 7, HBD 2, PSA 123.32, QED 0.33
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1ccc(C(=O)O)cc1)Cc1cc(F)c(F)cc1F
InChIKey: FITSECUTNNRDSP-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.43, ALogP 1.97, HBA 5, HBD 3, PSA 125.09, QED 0.52
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4ccccc4)c3)cccc12
InChIKey: BFFNYOMXUPGOIF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.45, ALogP 4.96, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4ccc(O)cc4)c3)cccc12
InChIKey: LFVJSQFZNFWOIW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.45, ALogP 4.67, HBA 5, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): COc1ccc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)cc1
InChIKey: XRHGWZWMBXHTEP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 413.47, ALogP 4.97, HBA 5, HBD 0, PSA 51.91, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)cc1
InChIKey: JDPXVFRQYGKBFX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 408.46, ALogP 4.84, HBA 5, HBD 0, PSA 66.47, QED 0.49
Compound (SMILES): C#Cc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
InChIKey: AFEGNUNKORHENU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 420.52, ALogP 4.43, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: MEWSLTZRULAUFE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.49, ALogP 4.59, HBA 7, HBD 3, PSA 91.83, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: JCNDTXGQVVASDF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): O=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)Nc1ccccc1Cl
InChIKey: KFDNXYGJOPWMGB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](C)N)CC1
InChIKey: OCANWNJVGAPJLU-UTUDTCQOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 535.52, ALogP 3.8, HBA 5, HBD 3, PSA 98.9, QED 0.45
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)C(C)(C)N)CC1
InChIKey: CUUFUHLBAFFVTP-XQZUBTRRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 549.54, ALogP 4.19, HBA 5, HBD 3, PSA 98.9, QED 0.44
Compound (SMILES): CNC(C)(C)C(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(O)CC(C)C)CC1
InChIKey: NHCSMYADIOXPMH-RMVMEJTISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 563.57, ALogP 4.45, HBA 5, HBD 3, PSA 84.91, QED 0.4
Compound (SMILES): CC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: QVAVMOYDEXISTD-XMMISQBUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 534.53, ALogP 3.76, HBA 5, HBD 3, PSA 104.69, QED 0.43
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccon3)c2)CC1
InChIKey: WUUMNGKLBFZACB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.89, ALogP 3.28, HBA 6, HBD 1, PSA 72.53, QED 0.64
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: ADXBHAQACCRLQO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 492.93, ALogP 4.7, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)o2)CC1
InChIKey: MEMBYPTWDIQOBS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 508.92, ALogP 5.66, HBA 5, HBD 1, PSA 63.94, QED 0.43
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccc(-c3ccc(C(F)(F)F)cn3)o2)CC1
InChIKey: BQLFNNIHBFLFOT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 493.91, ALogP 5.17, HBA 5, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): O=c1oc2ccccc2cc1-c1ccccc1
InChIKey: HWDSXZLYIKESML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.59
Compound (SMILES): NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: AQGCORFHRDPTIS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.41, ALogP 2.93, HBA 5, HBD 3, PSA 114.42, QED 0.46
Compound (SMILES): NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: REOQLMWUAQOHPO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.85, ALogP 3.58, HBA 5, HBD 3, PSA 114.42, QED 0.43
Compound (SMILES): NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O
InChIKey: OYOJMPGNVNAMBK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.3, ALogP 4.23, HBA 5, HBD 3, PSA 114.42, QED 0.39
Compound (SMILES): N#CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: WQQQJDAMPWMJLM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.84, ALogP 4.62, HBA 5, HBD 2, PSA 95.12, QED 0.48