lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccccc2C)c1=O
InChIKey: IPCYPXCGYWGJEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 312.41, ALogP 3.83, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2cccc(C)c2)c1=O
InChIKey: BSGJNLIUXMXRTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 312.41, ALogP 3.83, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccc(C)cc2)c1=O
InChIKey: MEJRMKYZEJNQSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 312.41, ALogP 3.83, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2cccc3ccccc23)c1=O
InChIKey: LMXRPBOFMWAPJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.45, ALogP 4.67, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: KCNCTWFUDCNYAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.45, ALogP 4.67, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): COC(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: YTDRWXMSPYLWJL-NSHDSACASA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 569.13, ALogP 3.65, HBA 5, HBD 3, PSA 88.02, QED 0.46
Compound (SMILES): CC(C)NC(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: WZWDIEKJTXDSDJ-ZDUSSCGKSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 596.2, ALogP 4, HBA 4, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): CS(=O)(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: BUEZCOGPQVGDGL-NSHDSACASA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 589.19, ALogP 2.85, HBA 5, HBD 3, PSA 95.86, QED 0.43
Compound (SMILES): CC(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: YGEXPFSUHGITMG-LBPRGKRZSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 552.15, ALogP 3.4, HBA 4, HBD 3, PSA 84.58, QED 0.48
Compound (SMILES): CC(C)NC(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: AIHYOACPXUHOBO-ZDUSSCGKSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 595.22, ALogP 3.97, HBA 4, HBD 4, PSA 96.61, QED 0.36
Compound (SMILES): N[C@H](CNC(=O)N1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: QKYPMVYNTMNELG-AWEZNQCLSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 623.23, ALogP 3.31, HBA 5, HBD 3, PSA 97.05, QED 0.43
Compound (SMILES): CS(=O)(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: WFHWLCVJBVCKQV-NSHDSACASA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 588.21, ALogP 2.81, HBA 5, HBD 3, PSA 101.65, QED 0.43
Compound (SMILES): CNC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: JPXYHNATOUPESC-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 634.98, ALogP 4.29, HBA 3, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): O=C(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)N1CCOCC1
InChIKey: QXGMEQPKRMAPAQ-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 691.04, ALogP 4.4, HBA 4, HBD 1, PSA 59, QED 0.48
Compound (SMILES): CNC(=O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: RODNSQSPSYXWBR-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 523.11, ALogP 4.07, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): O=C(CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)N1CCOCC1
InChIKey: LBOVDLYAPBARRJ-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 579.17, ALogP 4.19, HBA 4, HBD 1, PSA 59, QED 0.54
Compound (SMILES): N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: NKOSKXJRVWVXRI-JTQLQIEISA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 511.1, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.54
Compound (SMILES): CC(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: KVALZQMAVYLNPJ-LBPRGKRZSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 553.13, ALogP 3.43, HBA 4, HBD 3, PSA 78.79, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIKey: CYLDJPVEBVIXNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of human CDK8 by DiscoverX assay
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 438.56, ALogP 2.4, HBA 7, HBD 2, PSA 108.79, QED 0.65
Compound (SMILES): CN(C)C(=O)Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIKey: GDNUXPKGFGSPGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of human CDK8 by DiscoverX assay
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.58, ALogP 2.32, HBA 7, HBD 2, PSA 108.79, QED 0.62
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIKey: TVQSEOBXKSIHNK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminal DYKDDDD-tagged HER2 cytoplasmic domain (676 to 1255) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 519.91, ALogP 4.99, HBA 7, HBD 4, PSA 108.4, QED 0.35
Compound (SMILES): CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIKey: QRXMEGUJRZKMEO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminal DYKDDDD-tagged HER2 cytoplasmic domain (676 to 1255) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 582, ALogP 5.04, HBA 8, HBD 3, PSA 122.31, QED 0.34
Compound (SMILES): COC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: LOTDTZWETDFBTC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminal DYKDDDD-tagged HER2 cytoplasmic domain (676 to 1255) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 478.96, ALogP 6.25, HBA 8, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of C-terminal FLAG-tagged IKKbeta (unknown origin) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-33P]ATP addition measured after 5 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: BDLBQHQWRICEGB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminal DYKDDDD-tagged HER2 cytoplasmic domain (676 to 1255) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 570.1, ALogP 5.24, HBA 9, HBD 3, PSA 122.31, QED 0.26
Compound (SMILES): COC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIKey: SVZZZOQIVCYFKH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminal DYKDDDD-tagged HER2 cytoplasmic domain (676 to 1255) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.87, ALogP 6.06, HBA 7, HBD 2, PSA 85.37, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: IOBDJZDMMNHNAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated transmembrane human carbonic anhydrase-9 after 15 mins by Stopped-flow CO2 hydrase assay
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 348.47, ALogP 2.88, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: NKVYMPGWVALANJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated transmembrane human carbonic anhydrase-9 after 15 mins by Stopped-flow CO2 hydrase assay
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 334.44, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): [O-][n+]1nc2c(I)cnn2c2cc(NCc3cccnc3)ccc21
InChIKey: WDCRWMNKRWOGOP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro15-1788 from recombinant GABA-A alpha1beta2gamma2 receptor benzodiazepine binding site (unknown origin) after 1 hr
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 418.2, ALogP 2.13, HBA 6, HBD 1, PSA 82.05, QED 0.31
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: CSBZGWGFNNIKFV-SQWXZCMASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 249.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.53, ALogP 5.48, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](C=O)CC[C@H]21
InChIKey: PFXQODKAWDAKED-MMSALSPUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 394.56, ALogP 5.73, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](C=O)CC[C@H]21
InChIKey: PFXQODKAWDAKED-PKAGYVRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.56, ALogP 5.73, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: FIOLTGYCZDBRGO-POCCSRHKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 382.54, ALogP 5.28, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: FIOLTGYCZDBRGO-ORTZFGNASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 382.54, ALogP 5.28, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: GQYXNRWEEUCMOZ-MMSALSPUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in HEK293 cells assessed as reduction in forskolin-stimulated cAMP accumulation after 30 mins
Measurement: EC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 396.57, ALogP 5.52, HBA 3, HBD 2, PSA 49.69, QED 0.69
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CI)CC[C@H]21
InChIKey: NKSISNWZZOCDKQ-MMSALSPUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 345.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 506.47, ALogP 6.97, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CC#N)CC[C@H]21
InChIKey: XZSBFLQCDJGENX-LBQFLQTFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 405.58, ALogP 6.44, HBA 3, HBD 1, PSA 53.25, QED 0.62
Compound (SMILES): CO/C=C\[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: BDARCOUKTBOYTA-XQJOSDQISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 422.61, ALogP 6.69, HBA 3, HBD 1, PSA 38.69, QED 0.55
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CC=O)CC[C@H]21
InChIKey: CGQWUYOPAIRUAK-LBQFLQTFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 408.58, ALogP 6.12, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CCO)CC[C@H]21
InChIKey: MTPKCUWFODAVJL-LBQFLQTFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 410.6, ALogP 5.91, HBA 3, HBD 2, PSA 49.69, QED 0.65
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](CO)CC[C@H]21
InChIKey: GQYXNRWEEUCMOZ-PKAGYVRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 396.57, ALogP 5.52, HBA 3, HBD 2, PSA 49.69, QED 0.69
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](CC=O)CC[C@H]21
InChIKey: CGQWUYOPAIRUAK-RRLKHSHUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 408.58, ALogP 6.12, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](CCO)CC[C@H]21
InChIKey: MTPKCUWFODAVJL-RRLKHSHUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.6, ALogP 5.91, HBA 3, HBD 2, PSA 49.69, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)OCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: OHLPUHVXEGUPBR-BYOOMSNPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 478.67, ALogP 7.04, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2CC(CO)=CC[C@H]21
InChIKey: BEKIHJWTKDNKTE-OKFSJJLXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.56, ALogP 5.44, HBA 3, HBD 2, PSA 49.69, QED 0.66
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2-c2cc(CO)ccc21
InChIKey: JJLMMXFPFUSCCD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Partial agonist activity at human CB1 receptor transfected in HEK293 cells assessed as reduction in forskolin-stimulated cAMP accumulation after 30 mins
Measurement: EC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.52, ALogP 5.65, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)-c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: VOQLIELOBJLBMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 374.52, ALogP 6.46, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): COc1ccc2c(c1)-c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: XLGXOMHVMVESFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 390.52, ALogP 6.16, HBA 3, HBD 1, PSA 38.69, QED 0.67
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2-c2cc(O)ccc21
InChIKey: JYAKTQPPSDGUBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.5, ALogP 5.86, HBA 3, HBD 2, PSA 49.69, QED 0.66
Compound (SMILES): NC(CCCCB(O)O)(CCN1CCCC1)C(=O)O
InChIKey: YRMBZGSOBXTTAQ-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 272.15
Compound (SMILES): NC(CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O
InChIKey: UHWQKUOVUQHTSA-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 302.18
Compound (SMILES): CCN(CC)CCC(N)(CCCCB(O)O)C(=O)O
InChIKey: PTSLRKWVFCQFLK-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 274.17
Compound (SMILES): NC(CCCCB(O)O)(CCN1CCOCC1)C(=O)O
InChIKey: AKBTWBIHMGPAGC-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 288.15
Compound (SMILES): NCC(N)(CCCCB(O)O)C(=O)O
InChIKey: GNVLUGXEENSHJY-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 204.04
Compound (SMILES): NC(CCCCB(O)O)(CNCc1ccccc1)C(=O)O
InChIKey: OCDINCIRGDZVBF-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 294.16
Compound (SMILES): NC(CCCCB(O)O)(Cc1cnc[nH]1)C(=O)O
InChIKey: FJWGKBFAOAQNHV-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 255.08
Compound (SMILES): COCCCC(N)(CCCCB(O)O)C(=O)O
InChIKey: PWLFEFYVZPXSMM-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 247.1
Compound (SMILES): NC(CCO)(CCCCB(O)O)C(=O)O
InChIKey: JZSOGQSDIKMVRA-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 219.05
Compound (SMILES): NC(CO)(CCCCB(O)O)C(=O)O
InChIKey: CXFVSFATVYGVML-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 205.02
Compound (SMILES): NC(CCCCB(O)O)(Cc1ccccc1)C(=O)O
InChIKey: JOGQQRRSKJIXDS-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 265.12
Compound (SMILES): CCC(N)(CCCCB(O)O)C(=O)O
InChIKey: ZLWXKAXHGXRCFQ-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 203.05
Compound (SMILES): CC(C)C(N)(CCCCB(O)O)C(=O)O
InChIKey: FDKMUPUVRXZONH-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length Arg1 using L-arginine as substrate assessed as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 11240 nM (pChEMBL 4.949999809265137)
Descriptors: MW 217.07
Compound (SMILES): NC(CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 174.99
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIKey: KQCZCINJGIRLCD-CYBMUJFWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.82, ALogP 4, HBA 6, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Cc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIKey: SDTZEZIBBCCXPG-CQSZACIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8VIH9
Assay: Antagonist activity at mouse urotensin2 receptor assessed as inhibition of urotensin2-stimulated Ca2+ mobilization by cell-based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 504.83, ALogP 4.18, HBA 6, HBD 0, PSA 65.07, QED 0.56
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Cc2ccc(Cl)c(O[C@H]3CCN(C)C3)c2)cc1OC
InChIKey: SDTZEZIBBCCXPG-AWEZNQCLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.83, ALogP 4.18, HBA 6, HBD 0, PSA 65.07, QED 0.56
Compound (SMILES): COc1cc(Br)c(CNc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIKey: HNSCSPWALDKQAD-OAHLLOKOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.78, ALogP 4.81, HBA 5, HBD 1, PSA 42.96, QED 0.65
Compound (SMILES): COc1cc(Br)c(CNc2ccc(Cl)c(O[C@H]3CCN(C)C3)c2)cc1OC
InChIKey: HNSCSPWALDKQAD-HNNXBMFYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 455.78, ALogP 4.81, HBA 5, HBD 1, PSA 42.96, QED 0.65
Compound (SMILES): COc1cc(Br)c(CNc2ccc(Cl)c(OCCN(C)C)c2)cc1OC
InChIKey: UPHFHBWITHDJNQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.77, ALogP 4.67, HBA 5, HBD 1, PSA 42.96, QED 0.61
Compound (SMILES): COc1cc(Br)c(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)cc1OC
InChIKey: SEYZORXZDBCUHS-HNNXBMFYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 489.33, ALogP 5.18, HBA 5, HBD 1, PSA 42.96, QED 0.58
Compound (SMILES): CN(C)CCOc1cc(NCc2ccccc2Br)ccc1Cl
InChIKey: YSMFBVKWVPHMJG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 383.72, ALogP 4.66, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): CN1CC[C@H](Oc2cc(NCc3ccccc3Br)ccc2C(F)(F)F)C1
InChIKey: KVPUYEWVBCFJKC-HNNXBMFYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.28, ALogP 5.16, HBA 3, HBD 1, PSA 24.5, QED 0.71
Compound (SMILES): CN(C)CCOc1cc(NCc2ccccc2C(F)(F)F)ccc1Cl
InChIKey: WAGKHOXVQFHRGF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 372.82, ALogP 4.91, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): COc1ccc(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)cc1
InChIKey: XFKAKYFNZPOZED-KRWDZBQOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 380.41, ALogP 4.41, HBA 4, HBD 1, PSA 33.73, QED 0.81
Compound (SMILES): COc1cccc(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)c1
InChIKey: BXBQZNDTFPEXHX-KRWDZBQOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.41, ALogP 4.41, HBA 4, HBD 1, PSA 33.73, QED 0.81
Compound (SMILES): CN1CC[C@H](Oc2cc(NCc3c(Br)ccc4c3OCO4)ccc2C(F)(F)F)C1
InChIKey: YKDBINLLBWAQAG-ZDUSSCGKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.29, ALogP 4.89, HBA 5, HBD 1, PSA 42.96, QED 0.67
Compound (SMILES): CN1CC[C@H](Oc2cc(NCc3cc4c(cc3Br)OCO4)ccc2C(F)(F)F)C1
InChIKey: UJQQPXLCFKSHRX-AWEZNQCLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 473.29, ALogP 4.89, HBA 5, HBD 1, PSA 42.96, QED 0.67
Compound (SMILES): COc1cc(OC)c(OC)cc1CNc1ccc(C(F)(F)F)c(O[C@H]2CCN(C)C2)c1
InChIKey: DTWIWPLNCJRJGN-INIZCTEOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 440.46, ALogP 4.43, HBA 6, HBD 1, PSA 52.19, QED 0.66
Compound (SMILES): CN1CC[C@H](Oc2cc(NCc3cccs3)ccc2C(F)(F)F)C1
InChIKey: YNHVGRQTPLHKSW-ZDUSSCGKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 356.41, ALogP 4.46, HBA 4, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CN1CC[C@H](Oc2cc(NCc3ccc(Cl)s3)ccc2C(F)(F)F)C1
InChIKey: GYEPDUPABPHDET-LBPRGKRZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 390.86, ALogP 5.12, HBA 4, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OCCN(C)C)c2)cc1OC
InChIKey: OCAFNWMBFRIQMJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 527.36, ALogP 4.23, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCCN(C)C3)c2)cc1OC
InChIKey: UBEONDKALMHPEG-CQSZACIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 553.4, ALogP 4.76, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@H]3CCCN(C)C3)c2)cc1OC
InChIKey: UBEONDKALMHPEG-AWEZNQCLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 553.4, ALogP 4.76, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OC[C@H]3CCCN3C)c2)cc1OC
InChIKey: JMQNCCWMPGDMET-CQSZACIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 553.4, ALogP 4.76, HBA 6, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): Oc1cccc(-c2nc3ccccc3n2-c2ccnc(N[C@@H]3CCCNC3)c2)c1
InChIKey: GFSMRUUAQITBGI-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Competitive inhibition of JNK2 (unknown origin) in presence of ATP
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 385.47, ALogP 3.96, HBA 6, HBD 3, PSA 75, QED 0.5
Compound (SMILES): COc1ccc(OCCOC(=O)C2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
InChIKey: LKFOEMMDLYEDRW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 522.6, ALogP 2.77, HBA 9, HBD 1, PSA 124.23, QED 0.34
Compound (SMILES): COc1ccc(OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
InChIKey: VTROBZZFTVMDIJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 533.63, ALogP 2.44, HBA 8, HBD 1, PSA 118.24, QED 0.47
Compound (SMILES): COc1ccc(OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
InChIKey: ZRLORMGNOHTVCB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 547.66, ALogP 2.83, HBA 8, HBD 1, PSA 118.24, QED 0.46
Compound (SMILES): COc1cc2c(c(OC)c1)[C@]1(C)C3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: HIJPOZHCWUDBLL-QMQODZDESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 538.6, ALogP 2.98, HBA 8, HBD 0, PSA 103.84, QED 0.39
Compound (SMILES): COc1cc2c(c(OC)c1)[C@]1(C)C3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)[C@]1(C)CCCC[C@H]1C
InChIKey: ZMDXZEQLAYWSOX-QVUQUNFQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.62, ALogP 3.85, HBA 5, HBD 0, PSA 76.15, QED 0.61
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1C2CCC[C@H]1C(=O)N1CCc3cc(OC)cc(OC)c3[C@]21C
InChIKey: NMMHNYGLFGMMEP-YDBVHHAVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 442.56, ALogP 3.07, HBA 5, HBD 0, PSA 76.15, QED 0.66
Compound (SMILES): COc1cc2c(c(OC)c1)[C@]1(C)C3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: DDKHWHFTKRTPDW-YZARGUDJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 525.45, ALogP 4.24, HBA 5, HBD 0, PSA 76.15, QED 0.6
Compound (SMILES): COc1cc2c(c(OC)c1)[C@]1(C)C3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: JOOAUBHCGZYHJB-LUMFDWGNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 541.45, ALogP 3.94, HBA 6, HBD 1, PSA 96.38, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCc2ccc(CCC(=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: MBYKTLFFZHKOJM-JLQINWGESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1141.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(CC(=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: HTZHOCIWGSKKLL-SQHFRGFLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1113.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCCCCCNC(=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: HLFSVLWTUQVBNO-YBEGZINPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1151.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCNC(=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: IKAZUBYOAREMAR-DSNABAJCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1095.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)N2CCN(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: ULKJATGOQUMNBW-DSNABAJCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1093.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)N[C@H]2CC[C@H](NC(=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: ZODHCOWVJNCOFB-JOAOFPHVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1121.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(Oc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: WQKJLURQKWFJSF-HDPQYBQWSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1207.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DHBOEJJPDGNOTI-FIMSWPKWSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1205.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCc2cccc(CNC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ISELJTJQCKSQCK-SQHFRGFLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1143.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2cccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: LOYSOJNWDYWXHG-CEQBHCGOSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1115.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=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: SGWUDLNUDPDRSR-CEQBHCGOSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1115.35
Compound (SMILES): C#CCOCCOCCOCCOCCOCC#Cc1cc(C)c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: JZXOISMXIFOQHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Competitive inhibition of C-Terminal histidine-tagged wild type heterodimeric HIV-1 reverse transcriptase p66/p51 assessed as inhibition of dTTP incorporation after 15 mins by PAGE
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 584.67, ALogP 4.57, HBA 10, HBD 1, PSA 116.98, QED 0.17
Compound (SMILES): Cc1cc(C#CCOCCOCCOCCOCCOCC#Cc2cn([C@H]3C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]c2=O)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: ATYKKTVKFKHXRG-KLESUSOLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Competitive inhibition of C-Terminal histidine-tagged wild type heterodimeric HIV-1 reverse transcriptase p66/p51 assessed as inhibition of dTTP incorporation after 15 mins by PAGE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1032.78