lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)on1)N1CCCN(C(=O)C2CCOCC2)CC1
InChIKey: LZTAORLDFXDEFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.46, ALogP 2.83, HBA 5, HBD 1, PSA 87.91, QED 0.86
Compound (SMILES): CC(C)(C)c1cnc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)s1
InChIKey: NXEOQBXHDJRCJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.54, ALogP 2.93, HBA 5, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): O=C(Nc1ncc(-c2ccccc2)s1)N1CCCN(C(=O)C2CCOCC2)CC1
InChIKey: OQQXYPGARWEACC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.53, ALogP 3.3, HBA 5, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): CC(C)(C)c1csc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)n1
InChIKey: SARAENXTDJVVCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.54, ALogP 2.93, HBA 5, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)N1CCCN(C(=O)C2CCOCC2)CC1
InChIKey: UGMNUXVQQKCSBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.53, ALogP 3.3, HBA 5, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)N1CCCN(C(=O)C2CCOCC2)CC1
InChIKey: WARXHNZFOLIEBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.52, ALogP 2.21, HBA 5, HBD 1, PSA 79.7, QED 0.84
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(Br)cc2)CC1
InChIKey: NKCYWBUHTRUFPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 590.39, ALogP 6.83, HBA 4, HBD 1, PSA 48.47, QED 0.3
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: TYGQNSUHNPKJOA-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 524.57, ALogP 3.61, HBA 6, HBD 0, PSA 93.22, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: BKPXQFIGDXODGX-QFIPXVFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 568.62, ALogP 3.62, HBA 7, HBD 0, PSA 102.45, QED 0.23
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RHNPIGHUWVOJIW-DEOSSOPVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 612.68, ALogP 3.64, HBA 8, HBD 0, PSA 111.68, QED 0.18
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: YYTCWUDLORCZAE-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 525.56, ALogP 3, HBA 7, HBD 0, PSA 106.11, QED 0.37
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: YDPWIEQYFRHMKK-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 493.54, ALogP 2.66, HBA 7, HBD 0, PSA 106.11, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: SVBRVLOFXVNEPG-QHCPKHFHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 582.65, ALogP 4.01, HBA 7, HBD 0, PSA 102.45, QED 0.22
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: XBDITFWCQVJBBF-VWLOTQADSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 626.7, ALogP 4.03, HBA 8, HBD 0, PSA 111.68, QED 0.17
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: IYOWHFAECQXBOU-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 539.59, ALogP 3.39, HBA 7, HBD 0, PSA 106.11, QED 0.36
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: ZNNUDGYAGWASQI-QHCPKHFHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 572.62, ALogP 4.22, HBA 7, HBD 0, PSA 123.73, QED 0.26
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: XRPCYJXACIMBQT-VWLOTQADSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 616.67, ALogP 4.24, HBA 8, HBD 0, PSA 132.96, QED 0.16
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: MQOWAMOYYRRNAD-QFIPXVFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 573.61, ALogP 3.62, HBA 8, HBD 0, PSA 136.62, QED 0.27
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: AXPHIWHBKKIIHR-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 541.59, ALogP 3.28, HBA 8, HBD 0, PSA 136.62, QED 0.31
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: VYSDHBGLMKHIHW-DEOSSOPVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 586.65, ALogP 4.61, HBA 7, HBD 0, PSA 123.73, QED 0.25
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: MGOAXAFMVAMUSS-SANMLTNESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 630.7, ALogP 4.63, HBA 8, HBD 0, PSA 132.96, QED 0.15
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: GBZADWJJEMZOEZ-QHCPKHFHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 587.63, ALogP 4.01, HBA 8, HBD 0, PSA 136.62, QED 0.26
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RVXFIJCZJQLWSY-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.52, ALogP 1.82, HBA 8, HBD 0, PSA 114.7, QED 0.41
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: QGTNZCUWEMSWQW-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 500.51, ALogP 1.21, HBA 9, HBD 0, PSA 127.59, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: XUUQUFQWQGVYPU-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 514.54, ALogP 1.6, HBA 9, HBD 0, PSA 127.59, QED 0.39
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: SNETYMFZDXAJJJ-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.55, ALogP 3.88, HBA 6, HBD 0, PSA 93.22, QED 0.35
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: YIJAKKNPGYYTDG-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 574.58, ALogP 4.27, HBA 6, HBD 0, PSA 93.22, QED 0.34
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: IPBPQSZVGDLNHE-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 535.5, ALogP 2.1, HBA 8, HBD 0, PSA 114.7, QED 0.39
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: XEVXVYOJSWUNBQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 5475 nM (pChEMBL 5.260000228881836)
Descriptors: MW 865.05, ALogP 9.5, HBA 10, HBD 6, PSA 178.54, QED 0.05
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: KCIAJHGLCXSCPG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 879.08, ALogP 9.89, HBA 10, HBD 6, PSA 178.54, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: RLIBKISXFVIFNR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1496 nM (pChEMBL 5.829999923706055)
Descriptors: MW 893.1, ALogP 10.28, HBA 10, HBD 6, PSA 178.54, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: ULOXBNCQVHNADK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 907.13, ALogP 10.67, HBA 10, HBD 6, PSA 178.54, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: IXVSFBFLNKKGJQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 921.16, ALogP 11.06, HBA 10, HBD 6, PSA 178.54, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: NWUJWSHBIFWUOO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 935.19, ALogP 11.45, HBA 10, HBD 6, PSA 178.54, QED 0.03
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: SCUNMRIGGGAVIY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 949.21, ALogP 11.84, HBA 10, HBD 6, PSA 178.54, QED 0.03
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: ODMUFWVINBBREW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 963.24, ALogP 12.23, HBA 10, HBD 6, PSA 178.54, QED 0.03
Compound (SMILES): CCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: TWYCTZMTDROLEE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 3079 nM (pChEMBL 5.510000228881836)
Descriptors: MW 454.57, ALogP 5.46, HBA 5, HBD 3, PSA 89.27, QED 0.29
Compound (SMILES): CCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: RDRJGXAXPWBHQO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 5924 nM (pChEMBL 5.230000019073486)
Descriptors: MW 468.6, ALogP 5.85, HBA 5, HBD 3, PSA 89.27, QED 0.25
Compound (SMILES): CCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: CATICBJPMVXFEO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 3669 nM (pChEMBL 5.429999828338623)
Descriptors: MW 482.63, ALogP 6.24, HBA 5, HBD 3, PSA 89.27, QED 0.22
Compound (SMILES): CCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: ISKOWROMVLMSOV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 496.66, ALogP 6.63, HBA 5, HBD 3, PSA 89.27, QED 0.19
Compound (SMILES): CCCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: NWSSUJWCJDJJPF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 510.68, ALogP 7.02, HBA 5, HBD 3, PSA 89.27, QED 0.17
Compound (SMILES): CCCCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VSLJYFKWLKJYHN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 4955 nM (pChEMBL 5.300000190734863)
Descriptors: MW 524.71, ALogP 7.41, HBA 5, HBD 3, PSA 89.27, QED 0.15
Compound (SMILES): CCCCCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: NCESDKUKCPAXKN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 2565 nM (pChEMBL 5.590000152587891)
Descriptors: MW 538.74, ALogP 7.8, HBA 5, HBD 3, PSA 89.27, QED 0.13
Compound (SMILES): CCCCCCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: NISPVHKSBITFCL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 4348 nM (pChEMBL 5.360000133514404)
Descriptors: MW 552.76, ALogP 8.19, HBA 5, HBD 3, PSA 89.27, QED 0.12
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCN)cc3)ccc2n1
InChIKey: BMRYSGGABOUNDU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1649 nM (pChEMBL 5.78000020980835)
Descriptors: MW 469.59, ALogP 4.4, HBA 6, HBD 4, PSA 115.29, QED 0.26
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCN)cc3)ccc2n1
InChIKey: CMFMGQWSFBZJHX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 4257 nM (pChEMBL 5.369999885559082)
Descriptors: MW 483.62, ALogP 4.79, HBA 6, HBD 4, PSA 115.29, QED 0.23
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCN)cc3)ccc2n1
InChIKey: YGTDRFBHGIEYON-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 2155 nM (pChEMBL 5.670000076293945)
Descriptors: MW 497.64, ALogP 5.18, HBA 6, HBD 4, PSA 115.29, QED 0.2
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCN)cc3)ccc2n1
InChIKey: QAGXUEMUOSEVRU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1222 nM (pChEMBL 5.909999847412109)
Descriptors: MW 511.67, ALogP 5.57, HBA 6, HBD 4, PSA 115.29, QED 0.17
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCN)cc3)ccc2n1
InChIKey: NMRVGZVEYKTXLI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 525.7, ALogP 5.96, HBA 6, HBD 4, PSA 115.29, QED 0.15
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCN)cc3)ccc2n1
InChIKey: ZHKPGCJXEUAHBK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 539.72, ALogP 6.35, HBA 6, HBD 4, PSA 115.29, QED 0.13
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCN)cc3)ccc2n1
InChIKey: RZYZZBRLERPXRY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 6177 nM (pChEMBL 5.210000038146973)
Descriptors: MW 553.75, ALogP 6.74, HBA 6, HBD 4, PSA 115.29, QED 0.11
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCCN)cc3)ccc2n1
InChIKey: AAEIJYARJYLTIS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 9103 nM (pChEMBL 5.039999961853027)
Descriptors: MW 567.78, ALogP 7.13, HBA 6, HBD 4, PSA 115.29, QED 0.1
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)[nH]n1
InChIKey: VEKIZUXKGBGSGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.49, ALogP 2.2, HBA 4, HBD 2, PSA 90.56, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCCOC3)CC2)no1
InChIKey: XETLDNBDDCFPRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.47, ALogP 2.46, HBA 5, HBD 1, PSA 87.91, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCCCO3)CC2)no1
InChIKey: AOCSQGAXWSYTPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.47, ALogP 2.61, HBA 5, HBD 1, PSA 87.91, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCCO3)CC2)no1
InChIKey: PLMZBCHNROYAMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.45, ALogP 2.22, HBA 5, HBD 1, PSA 87.91, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOC3)CC2)no1
InChIKey: ADIUSHICVCCMIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.45, ALogP 2.07, HBA 5, HBD 1, PSA 87.91, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)[C@H]3CC[C@@H](O)CC3)CC2)no1
InChIKey: WZGZVQBRMLZELW-GASCZTMLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 2.59, HBA 5, HBD 2, PSA 98.91, QED 0.81
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)[C@H]3CC[C@H](O)CC3)CC2)no1
InChIKey: WZGZVQBRMLZELW-SHTZXODSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 2.59, HBA 5, HBD 2, PSA 98.91, QED 0.81
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CCCN(C(=O)Nc3cc(C(C)(C)C)on3)CC2)CC1
InChIKey: TYOBHBOPNUWFPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.53, ALogP 2.3, HBA 5, HBD 1, PSA 98.99, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)CC2)no1
InChIKey: BSSHIYKJWDEBRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.58, ALogP 1.71, HBA 6, HBD 1, PSA 116.06, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCNCC3)CC2)no1
InChIKey: ZWVYVOGHOIVRBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.49, ALogP 2.04, HBA 5, HBD 2, PSA 90.71, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCOCC3)CC2)no1
InChIKey: IPDKAYJYLAASMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.49, ALogP 1.37, HBA 6, HBD 1, PSA 91.15, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)no1
InChIKey: IWGWKANZPRNVTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 fluorescent probe 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4-methylcoumarin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.55, ALogP 0.77, HBA 7, HBD 1, PSA 116.06, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCOCC3)CC2)no1
InChIKey: VMMUWKMECZMPAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 1.96, HBA 5, HBD 1, PSA 91.15, QED 0.81
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCS(=O)(=O)CC3)CC2)no1
InChIKey: POZVWZHXRTXSAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.53, ALogP 1.36, HBA 6, HBD 1, PSA 116.06, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCN(S(C)(=O)=O)CC3)CC2)no1
InChIKey: NQVCPQKYUYPTPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.57, ALogP 1.21, HBA 6, HBD 1, PSA 119.3, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCC(S(C)(=O)=O)CC3)CC2)no1
InChIKey: PXFPBXBUCOVDBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.58, ALogP 2.14, HBA 6, HBD 1, PSA 116.06, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)NC3CCOCC3)CC2)no1
InChIKey: XLLSDLDDTCEZDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.49, ALogP 2.4, HBA 5, HBD 2, PSA 99.94, QED 0.8
Compound (SMILES): CNCC[C@@H](Oc1cc(Cl)ccc1Cl)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: UJFDPLITEKQPEB-WMQZXYHMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 310.22, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1.Cl
InChIKey: XFORHSSANNSJHD-PKLMIRHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.79, ALogP 3.94, HBA 3, HBD 1, PSA 45.05, QED 0.88
Compound (SMILES): N#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1.O=C(O)C(=O)O
InChIKey: PPQGTHAGWWVLEX-XFULWGLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 286.76, ALogP 3.68, HBA 3, HBD 1, PSA 59.04, QED 0.91
Compound (SMILES): N#Cc1ccc(Cl)cc1S[C@H](CCN)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: HDHLQBIWVMHJAZ-WMQZXYHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 302.83, ALogP 4.39, HBA 3, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): CNCC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1.Cl
InChIKey: XKEZEUVEUQSKDY-PKLMIRHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 4.31, HBA 3, HBD 1, PSA 45.05, QED 0.86
Compound (SMILES): CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1.O=C(O)C(=O)O
InChIKey: FCJZJQBLFVEPPT-UNTBIKODSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 296.37, ALogP 3.3, HBA 4, HBD 1, PSA 54.28, QED 0.85
Compound (SMILES): CCC(CCNC)Oc1cc(Cl)ccc1C#N.Cl
InChIKey: ISUTYHCEBNDJBQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 252.75, ALogP 2.98, HBA 3, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): N#Cc1cc(F)c(Cl)cc1O[C@H](CCN)c1ccccc1.O=C(O)C(=O)O
InChIKey: PAHRBTYOMQPLOY-XFULWGLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 304.75, ALogP 3.82, HBA 3, HBD 1, PSA 59.04, QED 0.91
Compound (SMILES): Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1.O=C(O)/C=C/C(=O)O
InChIKey: GXBAVPWCNHSDRH-WMQZXYHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 283.4, ALogP 3.44, HBA 4, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1ccno1.O=C(O)C(=O)O
InChIKey: UTNAGBHMGVWHTR-SBSPUUFOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 312.25, ALogP 2.43, HBA 6, HBD 1, PSA 97.96, QED 0.91
Compound (SMILES): Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: XCSRSXRUZPDJHS-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 484.96, ALogP 5.42, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): CCn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: JISBVVTYPJZOBK-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 498.98, ALogP 5.9, HBA 6, HBD 0, PSA 51.02, QED 0.4
Compound (SMILES): CC(C)n1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: XFGPZUXJDLWGRB-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.01, ALogP 6.46, HBA 6, HBD 0, PSA 51.02, QED 0.35
Compound (SMILES): O=C1CSc2ccc(C(F)(F)F)cc2N1Cc1nnc(SCc2ccc(Cl)cc2)n1C1CC1
InChIKey: UTFOHALOGSFHFZ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 510.99, ALogP 6.22, HBA 6, HBD 0, PSA 51.02, QED 0.37
Compound (SMILES): O=C1CSc2ccc(C(F)(F)F)cc2N1Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: QURMJODEXOHWMO-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 547.03, ALogP 6.87, HBA 6, HBD 0, PSA 51.02, QED 0.25
Compound (SMILES): CCn1c(CN2C(=O)COc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: WKOZDLUUWUFKNE-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 482.92, ALogP 5.19, HBA 6, HBD 0, PSA 60.25, QED 0.45
Compound (SMILES): CCn1c(CN2C(=O)COc3ccc([N+](=O)[O-])cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: YIAFOAVSDIKDMZ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 459.92, ALogP 4.08, HBA 8, HBD 0, PSA 103.39, QED 0.3
Compound (SMILES): CCn1c(CN2C(=O)COc3ccc(Br)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: AVJUEPCJRQAQLY-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 493.81, ALogP 4.93, HBA 6, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): CCn1c(CN2C(=O)COc3ccc(Cl)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: FRPXYKDTIVBVQL-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 449.36, ALogP 4.82, HBA 6, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): CCn1c(CN2C(=O)COc3ccc(C)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: GHARCXCQCTVSBZ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 428.95, ALogP 4.48, HBA 6, HBD 0, PSA 60.25, QED 0.54
Compound (SMILES): CCn1c(CN2C(=O)COc3cc(Cl)ccc32)nnc1SCc1ccc(Cl)cc1
InChIKey: KZPPFCOLECUXFX-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 449.36, ALogP 4.82, HBA 6, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): CCn1c(CN2C(=O)COc3cc(Br)ccc32)nnc1SCc1ccc(Cl)cc1
InChIKey: PHVLYAUGMOWCOR-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 493.81, ALogP 4.93, HBA 6, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): CCn1c(CN2C(=O)COc3c(Cl)cccc32)nnc1SCc1ccc(Cl)cc1
InChIKey: CMTMTAWDHJYJFH-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 449.36, ALogP 4.82, HBA 6, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): CCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(C(F)(F)F)cc21
InChIKey: UBAZMUIZTBCXFX-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 464.88, ALogP 4.68, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(C(F)(F)F)cc21
InChIKey: PXHKXNLUZHNGBI-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 478.9, ALogP 5.07, HBA 5, HBD 0, PSA 60.25, QED 0.48
Compound (SMILES): CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(Cl)cc21
InChIKey: WMHXYWHSCSCKAI-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 445.35, ALogP 4.71, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): CCCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(Cl)cc21
InChIKey: MNKUVDKBALYSJU-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 459.38, ALogP 5.1, HBA 5, HBD 0, PSA 60.25, QED 0.47
Compound (SMILES): O=C1COc2ccc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CC1CC1
InChIKey: RZYLDYWPHJNGJP-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 457.36, ALogP 4.71, HBA 5, HBD 0, PSA 60.25, QED 0.52
Compound (SMILES): CC(C)Cn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(Cl)cc21
InChIKey: MMDFTOQSSNEMNP-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 459.38, ALogP 4.95, HBA 5, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): O=C1COc2ccc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: ISBVATVMXFXDJZ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 499.32, ALogP 5.25, HBA 5, HBD 0, PSA 60.25, QED 0.45
Compound (SMILES): O=C1COc2ccc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1C1CC1
InChIKey: PUVUQMBSXQATIU-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.33, ALogP 4.63, HBA 5, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2c(Cl)cc(Cl)cc21
InChIKey: XMXPDOACJPQJLR-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.8, ALogP 5.36, HBA 5, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: SQEQQCICFNBUOP-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 533.77, ALogP 5.9, HBA 5, HBD 0, PSA 60.25, QED 0.38
Compound (SMILES): CN(C)CCn1ncc2c1nc(N)n1c(=O)n(Cc3cccc(Cl)c3)nc21
InChIKey: UFERNMHJXPYDCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 386.85, ALogP 1.09, HBA 9, HBD 1, PSA 99.27, QED 0.55
Compound (SMILES): Nc1nc2c(cnn2CCN2CCOCC2)c2nn(Cc3cccc(Cl)c3)c(=O)n12
InChIKey: DTONIABUVXDYLV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 1405 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.88, ALogP 0.86, HBA 10, HBD 1, PSA 108.5, QED 0.5
Compound (SMILES): CN(c1ccccc1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: SPIWOLIEUWRHGI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 446.56, ALogP 3.66, HBA 8, HBD 1, PSA 65.99, QED 0.62
Compound (SMILES): Cc1ccccc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: VPZJPWYTYAAMDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.58, ALogP 3.97, HBA 8, HBD 1, PSA 65.99, QED 0.59
Compound (SMILES): Cc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: GHGWDSZSHZNVLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 460.58, ALogP 3.97, HBA 8, HBD 1, PSA 65.99, QED 0.59
Compound (SMILES): CN(c1cccc(Cl)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: HLXNWJIVTARMJY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 481, ALogP 4.31, HBA 8, HBD 1, PSA 65.99, QED 0.56
Compound (SMILES): COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: KMKFPXBYIRFWKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.58, ALogP 3.67, HBA 9, HBD 1, PSA 75.22, QED 0.55
Compound (SMILES): Cc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: IAVMNGJNMUJPOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 474.61, ALogP 4.28, HBA 8, HBD 1, PSA 65.99, QED 0.57
Compound (SMILES): COc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: RIXPLQXGEZCOTA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.61, ALogP 3.98, HBA 9, HBD 1, PSA 75.22, QED 0.53
Compound (SMILES): CN(c1cccc(CO)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: LWLYTBIEINCWJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.58, ALogP 3.15, HBA 9, HBD 2, PSA 86.22, QED 0.53