lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
InChIKey: LKZLGMAAKNEGCH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 348.23, ALogP 5.32, HBA 5, HBD 0, PSA 60.21, QED 0.43
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(F)cc2F)s1
InChIKey: RMAMGGNACJHXHO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 19330 nM (pChEMBL 4.710000038146973)
Descriptors: MW 315.32, ALogP 4.29, HBA 5, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CN1CCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)CC1
InChIKey: DMPNZWATLDPOGT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.37, ALogP 4.33, HBA 7, HBD 1, PSA 88.37, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: AAUNMCCIUSOUMN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 456.33, ALogP 5.77, HBA 7, HBD 1, PSA 94.36, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: GTEDMDSLGCKYMS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 504.4, ALogP 5.17, HBA 8, HBD 1, PSA 119.27, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of PS1 gamma-secretase assessed as reduction of amyloid beta-40 production by membrane based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nc4sc(C)c(C)c4c(=O)[nH]3)sc2c1
InChIKey: PULMLSTYRFUGHF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.58, ALogP 4.34, HBA 8, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)NC3CCCCC3)nc2c1C
InChIKey: AKSPTEJLHZONPO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMPTP-A expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 353.49, ALogP 4.26, HBA 4, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C
InChIKey: YIWXRYUKSQGNMX-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 921.59, ALogP 9.24, HBA 11, HBD 3, PSA 145.09, QED 0.05
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: IUXZRSUDCUOHPK-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 908.55, ALogP 9.58, HBA 11, HBD 3, PSA 153.29, QED 0.05
Compound (SMILES): Cc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: IUURYJVPFGWYCA-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 864.54, ALogP 9.88, HBA 10, HBD 2, PSA 115.99, QED 0.06
Compound (SMILES): CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIKey: PYQJFMBPKZZCMB-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 922.57, ALogP 10.06, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIKey: NZOKTKRQBONDFO-LDLOPFEMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 936.6, ALogP 10.62, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1
InChIKey: KWXJZQMGEXSJRF-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in intact human LNZ308 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 333.39, ALogP 2.74, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: AUHQVJXPKRFCST-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in intact human LNZ308 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.4, ALogP 2.97, HBA 3, HBD 0, PSA 64.41, QED 0.86
Compound (SMILES): O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CCCC1
InChIKey: LDBQJXCAMFZXQH-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in intact human LNZ308 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 320.39, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): COc1ccc(-n2ncc3c(SCC(=O)N4c5ccccc5CC4C)ncnc32)cc1
InChIKey: HCKDXWVTGCESGT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 431.52, ALogP 3.89, HBA 7, HBD 0, PSA 73.14, QED 0.35
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1
InChIKey: DYWLEDIMCIXSDA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMPTP-A expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 377.43, ALogP 3.87, HBA 6, HBD 1, PSA 84.24, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)cc1C
InChIKey: GDIWCMFHHHSOBA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMPTP-A expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 375.5, ALogP 5.07, HBA 4, HBD 1, PSA 65.78, QED 0.65
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)Nc3cccc(Cl)c3)nc12
InChIKey: LRATVBHDNYOMDW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMPTP-A expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 367.86, ALogP 4.8, HBA 4, HBD 1, PSA 65.78, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3c(C)cc(C)cc3cc2C#N)cc1
InChIKey: ORIMLLOCUNVKHP-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMPTP-A expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 391.5, ALogP 4.85, HBA 5, HBD 1, PSA 75.01, QED 0.61
Compound (SMILES): Cc1ccc2sc(NC(=O)c3sc4ccccc4c3Cl)nc2c1
InChIKey: ILDKCZHUKPAAEW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMPTP-A expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 358.88, ALogP 5.73, HBA 4, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1ccc2cc(C#N)c(SCC(=O)Nc3cccc(C)c3C)nc2c1
InChIKey: NVUUGYOKMMIQSO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMPTP-A expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 377.47, ALogP 4.46, HBA 5, HBD 1, PSA 75.01, QED 0.66
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: DSLCRNMTGWECHB-FHZYATBESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-gated patch clamp technique
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 486.66, ALogP 4.93, HBA 7, HBD 2, PSA 82.89, QED 0.39
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3n2)CCO1
InChIKey: BSQHKYLMKDAHEX-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 497, ALogP 6.31, HBA 6, HBD 2, PSA 78.96, QED 0.3
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2cccc3ccccc23)cc1)Cc1ccccc1
InChIKey: NYQBQOPAOPOYLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 581.76, ALogP 9.95, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc3ccccc3c2)cc1)Cc1ccccc1
InChIKey: YSMXCVGNCVNXGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 581.76, ALogP 9.95, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(-c3ccccc3)cc2)cc1)Cc1ccccc1
InChIKey: OLFQQYIGGPZATM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 607.79, ALogP 10.46, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2c3ccccc3cc3ccccc23)cc1)Cc1ccccc1
InChIKey: YWVLMTJDVUKFGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 631.82, ALogP 11.1, HBA 4, HBD 0, PSA 42.68, QED 0.07
Compound (SMILES): CCN(CC)Cc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIKey: SEZGYMIBCAGZIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.85, ALogP 9.63, HBA 5, HBD 0, PSA 45.92, QED 0.07
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: NXNBTJXXHOISND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.85, ALogP 9.63, HBA 5, HBD 0, PSA 45.92, QED 0.07
Compound (SMILES): CCN(CC)CCOc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIKey: VKYASPBNOSOSCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 646.87, ALogP 9.51, HBA 6, HBD 0, PSA 55.15, QED 0.06
Compound (SMILES): CCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: IVJZUABZNFOIQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 646.87, ALogP 9.51, HBA 6, HBD 0, PSA 55.15, QED 0.06
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCN3CCOCC3)cc2)cc1)Cc1ccccc1
InChIKey: KNDNTYBIRAVLQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 660.85, ALogP 8.5, HBA 7, HBD 0, PSA 64.38, QED 0.07
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCCC2)n1.O=C(O)C(F)(F)F
InChIKey: AYFFPEOVSJSGAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 3.96, HBA 4, HBD 3, PSA 93.6, QED 0.75
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(Cc4ccccn4)CC3)cc2C2=CCCCC2)n1
InChIKey: KWLXMAXTGKZBPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.59, ALogP 5.27, HBA 5, HBD 2, PSA 97.7, QED 0.52
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCO)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: QPSVRPUGGFUWCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.66, HBA 5, HBD 3, PSA 105.04, QED 0.66
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: SPZDCHRXPBSIHM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.62, ALogP 3.72, HBA 6, HBD 2, PSA 118.95, QED 0.62
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(CC(N)=O)CC3)cc2C2=CCCCC2)n1
InChIKey: WFLCXRISIXFCBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.16, HBA 5, HBD 3, PSA 127.9, QED 0.65
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: MVPRWLBKNHWFPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.64, ALogP 4, HBA 6, HBD 2, PSA 97.28, QED 0.61
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)c4cccnc4)CC3)cc2C2=CCCCC2)n1
InChIKey: PSWOVPWZYVUKKW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 480.57, ALogP 4.91, HBA 5, HBD 2, PSA 114.77, QED 0.54
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)[C@H](O)CO)CC3)cc2C2=CCCCC2)n1
InChIKey: USCISWISWCWWPX-JOCHJYFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 463.54, ALogP 2.55, HBA 6, HBD 4, PSA 142.34, QED 0.52
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CNCCO)CC3)cc2C2=CCCCC2)n1
InChIKey: UFIPENMOPMVCOL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 476.58, ALogP 2.78, HBA 6, HBD 4, PSA 134.14, QED 0.43
Compound (SMILES): CN(CCO)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: JJZWAMOLUCACLS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 490.61, ALogP 3.12, HBA 6, HBD 3, PSA 125.35, QED 0.52
Compound (SMILES): Cn1cnc(CC(=O)N2CCC(c3ccc(NC(=O)c4nc(C#N)c[nH]4)c(C4=CCCCC4)c3)CC2)c1
InChIKey: YVQZJJDQRBMAQM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 4.17, HBA 6, HBD 2, PSA 119.7, QED 0.53
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccncc4)CC3)cc2C2=CCCCC2)n1
InChIKey: ZSVFWIDDNJEWEB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 494.6, ALogP 4.83, HBA 5, HBD 2, PSA 114.77, QED 0.51
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CN4CCOCC4)CC3)cc2C2=CCCCC2)n1
InChIKey: YEEBLJFZYXYIOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 502.62, ALogP 3.53, HBA 6, HBD 2, PSA 114.35, QED 0.62
Compound (SMILES): CC(C)(N)C(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: GTTVVDKDTQATHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 460.58, ALogP 3.93, HBA 5, HBD 3, PSA 127.9, QED 0.62
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)NCCO)CC3)cc2C2=CCCCC2)n1
InChIKey: SWPGDCRPXQMSIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 3.37, HBA 5, HBD 4, PSA 134.14, QED 0.52
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: JSLFGFBQFKCNSQ-NHONBVHKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor
Measurement: EC50 = 846.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1077.16
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1OC
InChIKey: LUUUIUBMYQYODQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells preincubated for 30 mins before calcein AM addition by calcein AM assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23)cc1OC
InChIKey: JLZNENFSPWZCAG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal human Hsp90-alpha ATP binding domain (2 to 236 residues) overexpressed in HEK293T cell lysate by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 431.91, ALogP 3.35, HBA 7, HBD 1, PSA 104.13, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: OYFPDRMHCIQNHZ-QHNAYFJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1045.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: NMLATCDGFYOQGB-DCMCIBSESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins measured after 1 hr by luminescence analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UJONUJWQMPOLGZ-DSNABAJCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins measured after 1 hr by luminescence analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1065.33
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ZKVMGHUNBFIVQU-BTQIASGJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins measured after 1 hr by luminescence analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1093.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: RLPWJSZVGNKKIJ-YBEGZINPSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1121.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DXCPTXCRBFZDAZ-JRNDJQCJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins measured after 1 hr by luminescence analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1149.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCc2ccc(CCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YJVTYNNPLFCDNS-KDWLGRJZSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1197.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCOCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: CAABEPVOUKDUDS-YBEGZINPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins measured after 1 hr by luminescence analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1137.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UDMWALGUCNANOV-CEQBHCGOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-9 activity using Z-LEHD as substrate preincubated for 15 mins measured after 1 hr by luminescence analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1085.32
Compound (SMILES): Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: VMGGIKVXYOZFJO-ZDUSSCGKSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): COc1ccc(N2CCN(CC[C@@H](OC(N)=O)c3ccccc3)CC2)cc1
InChIKey: MYJQZBNYMUUXQI-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCOCCSC(C)=O)NC1=O
InChIKey: QOVFQFLLZDKEDL-YYGZZXRFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorimetric assay in presence of DTT
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 648.85, ALogP 2.21, HBA 9, HBD 3, PSA 150.98, QED 0.26
Compound (SMILES): O=C1N[C@@H]2CCOCCSSCCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: OJBBUEJBPJGQNL-GSPCLOLRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorimetric assay in presence of DTT
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 562.76, ALogP 2.05, HBA 7, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O
InChIKey: FISBIMNWLAHVKP-FDFHNCONSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorimetric assay in presence of DTT
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 584.81, ALogP 2.54, HBA 8, HBD 3, PSA 141.75, QED 0.3
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCOCCSC(C)=O)NC(=O)C(C)(C)NC1=O
InChIKey: DUABJLZESSBUAG-PCCBWWKXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorimetric assay in presence of DTT
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 586.78, ALogP 1.38, HBA 9, HBD 3, PSA 150.98, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: QVLZVRFIGXNZMN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiological ion flux assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 526.49, ALogP 4.71, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)cc1
InChIKey: RNNLZMUJWKWKMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 475.53, ALogP 3.35, HBA 7, HBD 4, PSA 151.99, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: NWQHTOFIQMYFRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.56, ALogP 3.61, HBA 7, HBD 4, PSA 138, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)c1
InChIKey: DTNXNLFOABWGKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.64, ALogP 4.73, HBA 7, HBD 3, PSA 129.21, QED 0.28
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIKey: FOFHDVOENOAIGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 517.62, ALogP 4.26, HBA 7, HBD 3, PSA 129.21, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: GIXFRBHZNMDGTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 503.59, ALogP 3.92, HBA 7, HBD 4, PSA 138, QED 0.3
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1C
InChIKey: YKVXFJUHOCXIAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 545.67, ALogP 5.04, HBA 7, HBD 3, PSA 129.21, QED 0.27
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIKey: LVHNHGTWHQOKPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 538.03, ALogP 4.6, HBA 7, HBD 3, PSA 129.21, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1Cl
InChIKey: RZFJBSIAXYEPBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 566.09, ALogP 5.38, HBA 7, HBD 3, PSA 129.21, QED 0.25
Compound (SMILES): CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: AAJCCATVSUSRCY-MDWZMJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of AChE (unknown origin) incubated for 25 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.38, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3O)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: LCVXUFKGARHCPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human WM266.4 cells assessed as inhibition of ERK1/2 phosphorylation by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 441.31, ALogP 5.7, HBA 4, HBD 1, PSA 62.13, QED 0.57
Compound (SMILES): Cc1ccc(C2(C(=O)N(C)Cc3cccs3)CC2)cc1
InChIKey: LDZFSHKFVOIAHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.41, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CN(Cc1cccn1C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: WECXXIXHKMZMPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.42, ALogP 3.2, HBA 2, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChIKey: QFNHIDANIVGXPE-FNZWTVRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 569.66, ALogP 4.16, HBA 6, HBD 4, PSA 164.63, QED 0.21
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: XXXPSYBQNILIFB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 100 uM ATP
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 254.34, ALogP 3.73, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-GHMZBOCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 using warfarin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)ccc4Cl)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: PMQFLFLLOQPBCP-IBGZPJMESA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Antagonist activity at human VPAC2 expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(C(F)(F)F)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: QHYLLMYQPXZQNA-IBGZPJMESA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Antagonist activity at human VPAC2 expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 622.04, ALogP 7.86, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(F)cc2F)s1
InChIKey: RMAMGGNACJHXHO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of USP10 (unknown origin) using K11-diubiquitin as substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 315.32, ALogP 4.29, HBA 5, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of PS1 gamma-secretase assessed as reduction of amyloid beta-40 production by membrane based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nc4sc(C)c(C)c4c(=O)[nH]3)sc2c1
InChIKey: PULMLSTYRFUGHF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMPTP-A expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 446.58, ALogP 4.34, HBA 8, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: IUXZRSUDCUOHPK-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 908.55, ALogP 9.58, HBA 11, HBD 3, PSA 153.29, QED 0.05
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1
InChIKey: KWXJZQMGEXSJRF-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in intact human LN229 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.39, ALogP 2.74, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: AUHQVJXPKRFCST-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in intact human LN229 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 345.4, ALogP 2.97, HBA 3, HBD 0, PSA 64.41, QED 0.86
Compound (SMILES): O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CCCC1
InChIKey: LDBQJXCAMFZXQH-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in intact human LN229 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.39, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): COc1ccc(-n2ncc3c(SCC(=O)N4c5ccccc5CC4C)ncnc32)cc1
InChIKey: HCKDXWVTGCESGT-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMPTP-A expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 431.52, ALogP 3.89, HBA 7, HBD 0, PSA 73.14, QED 0.35
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: DSLCRNMTGWECHB-FHZYATBESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.66, ALogP 4.93, HBA 7, HBD 2, PSA 82.89, QED 0.39
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2cccc3ccccc23)cc1)Cc1ccccc1
InChIKey: NYQBQOPAOPOYLH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 581.76, ALogP 9.95, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc3ccccc3c2)cc1)Cc1ccccc1
InChIKey: YSMXCVGNCVNXGB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 581.76, ALogP 9.95, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(-c3ccccc3)cc2)cc1)Cc1ccccc1
InChIKey: OLFQQYIGGPZATM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 607.79, ALogP 10.46, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2c3ccccc3cc3ccccc23)cc1)Cc1ccccc1
InChIKey: YWVLMTJDVUKFGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 631.82, ALogP 11.1, HBA 4, HBD 0, PSA 42.68, QED 0.07
Compound (SMILES): CCN(CC)Cc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIKey: SEZGYMIBCAGZIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 616.85, ALogP 9.63, HBA 5, HBD 0, PSA 45.92, QED 0.07
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: NXNBTJXXHOISND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 616.85, ALogP 9.63, HBA 5, HBD 0, PSA 45.92, QED 0.07
Compound (SMILES): CCN(CC)CCOc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIKey: VKYASPBNOSOSCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 646.87, ALogP 9.51, HBA 6, HBD 0, PSA 55.15, QED 0.06
Compound (SMILES): CCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: IVJZUABZNFOIQZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 646.87, ALogP 9.51, HBA 6, HBD 0, PSA 55.15, QED 0.06
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCN3CCOCC3)cc2)cc1)Cc1ccccc1
InChIKey: KNDNTYBIRAVLQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 660.85, ALogP 8.5, HBA 7, HBD 0, PSA 64.38, QED 0.07
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCCC2)n1.O=C(O)C(F)(F)F
InChIKey: AYFFPEOVSJSGAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 3.96, HBA 4, HBD 3, PSA 93.6, QED 0.75
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(Cc4ccccn4)CC3)cc2C2=CCCCC2)n1
InChIKey: KWLXMAXTGKZBPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 466.59, ALogP 5.27, HBA 5, HBD 2, PSA 97.7, QED 0.52
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCO)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: QPSVRPUGGFUWCH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.66, HBA 5, HBD 3, PSA 105.04, QED 0.66
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: SPZDCHRXPBSIHM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.62, ALogP 3.72, HBA 6, HBD 2, PSA 118.95, QED 0.62
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(CC(N)=O)CC3)cc2C2=CCCCC2)n1
InChIKey: WFLCXRISIXFCBZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.16, HBA 5, HBD 3, PSA 127.9, QED 0.65