lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCN2CCCC2)cn1
InChIKey: SJUXEADOOTWBQZ-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.5, ALogP 2.72, HBA 5, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(CC)CC)cn1
InChIKey: ZLSHEHXHQAYGCO-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.48, ALogP 3.99, HBA 4, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1
InChIKey: INPIJMMJIYSUTN-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 436.46, ALogP 2.54, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CC(=O)OC)cn1
InChIKey: ZOCNPBZODMOPIV-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.49, ALogP 2.93, HBA 6, HBD 2, PSA 102.32, QED 0.54
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CO)cn1
InChIKey: WTWPZLNUJKBXKV-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 408.45, ALogP 2.35, HBA 5, HBD 3, PSA 96.25, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCO)cn1
InChIKey: FNNINZNYEROZDW-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 422.48, ALogP 2.74, HBA 5, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCN2CCCC2)cn1
InChIKey: BMOCRUPXBPXIDF-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 475.58, ALogP 3.85, HBA 5, HBD 2, PSA 79.26, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: DURMKQJKTCDZSJ-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 461.56, ALogP 3.46, HBA 5, HBD 2, PSA 79.26, QED 0.57
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: NFNBEZTVDDCWJB-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 433.5, ALogP 2.68, HBA 5, HBD 2, PSA 79.26, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KIOSUCQKBFJHJW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 475.58, ALogP 3.7, HBA 5, HBD 2, PSA 79.26, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KNVGLHUWSORNBW-HXOBKFHXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 475.58, ALogP 3.7, HBA 5, HBD 2, PSA 79.26, QED 0.55
Compound (SMILES): CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)C2CCCCC2)c1
InChIKey: NNOFJBXUZPTMFY-VWLOTQADSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 501.62, ALogP 4.24, HBA 5, HBD 2, PSA 79.26, QED 0.54
Compound (SMILES): CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)c2ccccc2)c1
InChIKey: GOWXCQHLZOLDPC-VWLOTQADSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 495.57, ALogP 4.03, HBA 5, HBD 2, PSA 79.26, QED 0.47
Compound (SMILES): COC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: SSPORCPQXWFZQQ-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 463.53, ALogP 2.3, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CN(C)C(=O)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: OKDPJGFVONTIBH-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.58, ALogP 2.14, HBA 6, HBD 2, PSA 99.57, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCOCC2)cn1
InChIKey: OQUHWHUICWTGQJ-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.56, ALogP 2.69, HBA 6, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC)cn1
InChIKey: ZTHMSKAZMYITIW-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.49, ALogP 2.58, HBA 5, HBD 3, PSA 88.05, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN(C)C)cn1
InChIKey: WHXLEMAORSOGRZ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 435.52, ALogP 2.92, HBA 5, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC(C)C)cn1
InChIKey: DLEUNUNOIADUGD-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.55, ALogP 3.36, HBA 5, HBD 3, PSA 88.05, QED 0.49
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC2CCC(O)CC2)cn1
InChIKey: OYSWPIMRDJSCJW-HRTMPFAESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 505.61, ALogP 3.26, HBA 6, HBD 4, PSA 108.28, QED 0.38
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCc2ccccc2)cn1
InChIKey: KIUCLWXKKIMRFD-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 497.59, ALogP 4.15, HBA 5, HBD 3, PSA 88.05, QED 0.35
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChIKey: KLJYBGHIYLAIJK-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.6, ALogP 4, HBA 5, HBD 3, PSA 88.05, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCC2CCOCC2)cn1
InChIKey: DJJNHFXUJZZRIH-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.61, ALogP 3.38, HBA 6, HBD 3, PSA 97.28, QED 0.41
Compound (SMILES): CCC[C@H](NCCC(C)C)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: UQOVKJIOGKKWIX-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.58, ALogP 3.46, HBA 5, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): CCC[C@H](NC(CC)CC)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: JKSOIFFXGYBIHA-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.58, ALogP 3.6, HBA 5, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): CCC[C@H](NCCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: ZPHGFZZXUVZVFX-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.57, ALogP 3.93, HBA 5, HBD 2, PSA 62.19, QED 0.55
Compound (SMILES): CCC[C@H](NCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: YEDJGIAMRHLBCX-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.55, ALogP 3.89, HBA 5, HBD 2, PSA 62.19, QED 0.6
Compound (SMILES): CCC[C@H](NC1Cc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: SPNSYYZDTXOIIC-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 423.61, ALogP 3.58, HBA 5, HBD 2, PSA 62.19, QED 0.65
Compound (SMILES): CCC[C@H](NC1CCc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: JEYWVZNITKXMAA-WCSIJFPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 437.63, ALogP 3.97, HBA 5, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): CCC[C@H](NC1COc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: BOFBOKLRCCXCOC-LBAQZLPGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 439.6, ALogP 3.41, HBA 6, HBD 2, PSA 71.42, QED 0.63
Compound (SMILES): CCC[C@H](NC1CCc2cc(Cl)ccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: DHKAZVAQQFUSEE-WCSIJFPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 472.08, ALogP 4.62, HBA 5, HBD 2, PSA 62.19, QED 0.56
Compound (SMILES): CCC[C@H](NC1CCc2cccc(Cl)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: ZQZDVBKDVXHBPB-AKRCKQFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.08, ALogP 4.62, HBA 5, HBD 2, PSA 62.19, QED 0.56
Compound (SMILES): CCC[C@H](NC1CCc2cc(F)ccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: BISRUWVRRYLPDL-WCSIJFPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 455.62, ALogP 4.11, HBA 5, HBD 2, PSA 62.19, QED 0.6
Compound (SMILES): CCC[C@H](NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KSECKJGIGTVRJF-AKRCKQFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 473.61, ALogP 4.25, HBA 5, HBD 2, PSA 62.19, QED 0.57
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChIKey: VFCRKLWBYMDAED-REWPJTCUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase by cell based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 489.66, ALogP 4.79, HBA 5, HBD 3, PSA 70.98, QED 0.45
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChIKey: VFCRKLWBYMDAED-REWPJTCUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in notch signaling by fetal thymus organ culture assay
Measurement: IC50 = 19.15 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.66, ALogP 4.79, HBA 5, HBD 3, PSA 70.98, QED 0.45
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChIKey: VFCRKLWBYMDAED-REWPJTCUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase isolated from human HeLa cell derived P2 membrane assessed as reduction in amyloid beta (1 to 40 residues) using recombinant human APP-C100 as substrate by DELFIA-based immunoassay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 489.66, ALogP 4.79, HBA 5, HBD 3, PSA 70.98, QED 0.45
Compound (SMILES): CN1CCN(Cc2ccccc2Sc2ccccc2)CC1
InChIKey: OEBSPMCYVVRUNV-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.45, ALogP 3.59, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12)C(C)C
InChIKey: JZDVCAVSUXJVOM-FNHZYXHNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 398.51, ALogP 2.16, HBA 4, HBD 4, PSA 113.32, QED 0.55
Compound (SMILES): C=CCn1c(O)cc(=O)nc1SCCCC
InChIKey: OEXWTOSNTQJIIV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 240.33, ALogP 2.03, HBA 5, HBD 1, PSA 55.12, QED 0.36
Compound (SMILES): c1ccc(COc2ccccc2CNCc2cccnc2)cc1
InChIKey: NIAXBZLCBZKKRR-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.39, ALogP 3.95, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: KVQQWVRVJDYYMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 290.82, ALogP 1.96, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cc1cc(-c2ccc(N3CCOCC3)cc2)nc2ccccc12
InChIKey: XGSZPPXEIDZEMS-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 304.39, ALogP 4.05, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C
InChIKey: FLKHNUHOOQHJNR-NDXORKPFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 424.55, ALogP 2.52, HBA 4, HBD 3, PSA 90.54, QED 0.64
Compound (SMILES): N=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1CC(O)c1ccco1
InChIKey: SLBPOUTXKRGMHU-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.84, ALogP 3.95, HBA 5, HBD 2, PSA 67.08, QED 0.56
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: URQSXBUBPRZCPZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.37, ALogP 4.74, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=S(=O)(O)CC(S)CS
InChIKey: JLVSRWOIZZXQAD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35956
Assay: TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.1, HBA 4, HBD 3, PSA 54.37, QED 0.43
Compound (SMILES): COc1cc(CNCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIKey: GZFBOMZAQBAFPC-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotinylated VEGF-A165 from rat recombinant NRP-1 Fc domain
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 390.69, ALogP 4.32, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: WUZBYWWJJUUVDJ-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 309.37, ALogP 3.05, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CC1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1
InChIKey: IDFLLYMCUVPBPR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from chimeric human alpha7-5-HT3A receptor expressed in HEK293 cells after 2 hrs by scintillation counter analysis
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.45, ALogP 3.83, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): Fc1ccc(CN2C3=NCCCN3c3ccccc32)cc1
InChIKey: LXOFDRFYSDHQTI-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 281.33, ALogP 3.41, HBA 3, HBD 0, PSA 18.84, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CN)c1
InChIKey: DNFUQKCUXOHAIO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter dye by differential scanning fluorimetry
Measurement: Kd = 33160 nM (pChEMBL 4.480000019073486)
Descriptors: MW 246.32, ALogP 0.33, HBA 6, HBD 3, PSA 106.02, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NNc1ccccc1)C(C)C
InChIKey: OIAFZXFQHCIAJL-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.5, ALogP 0.87, HBA 5, HBD 4, PSA 102.57, QED 0.49
Compound (SMILES): Clc1ccccc1OCCCCN1CCNCC1
InChIKey: BOYCAODHZVIMGL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.79, ALogP 2.4, HBA 3, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): COc1ccc(-c2cn3c(n2)CCC3)cc1
InChIKey: WOYRQBRHXBCHHZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 214.27, ALogP 2.5, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC
InChIKey: XNPRQBVQOJZMMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in thymidine synchronized human HeLa cells using casein as substrate preincubated with compound for 13 hrs followed by substrate addition and measured after 12 to 36 hrs in the presence of [gamma33P]ATP by autoradiography based Western blot analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 442.94, ALogP 4.67, HBA 6, HBD 1, PSA 61.84, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)C(Nc1ccc(OCCN(C)C)cc1)c1ccccc1CS2
InChIKey: QQZUJGHOAFEOQU-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 38860 nM (pChEMBL 4.409999847412109)
Descriptors: MW 404.58, ALogP 5.74, HBA 4, HBD 1, PSA 24.5, QED 0.57
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2
InChIKey: KJAMZCVTJDTESW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 4078 nM (pChEMBL 5.389999866485596)
Descriptors: MW 367.45, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(CCO)CC1)c1ccccc1CC2
InChIKey: VKNYFWBIFNWUSB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 480.61, ALogP 3.41, HBA 6, HBD 2, PSA 85.35, QED 0.63
Compound (SMILES): COCCNCCOc1ccccc1-c1ccccc1
InChIKey: WFZOYRZOOJWIEL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from beta2-AR (unknown origin) expressed in baculovirus infected sf9 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 271.36, ALogP 2.97, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): OCCNCc1cc(Br)ccc1OCc1ccccc1
InChIKey: ZPZPYTMGKBNQPF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (unknown origin) using Ub-Rho100 as substrate by calorimetric analysis
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 336.23, ALogP 3.11, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): c1ccc2c(CN3CCCCC3)csc2c1
InChIKey: JKRKLHWYSPAZAT-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 231.36, ALogP 3.89, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
InChIKey: SOWOWEPRDWOROA-AJSBUHFISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 464.61, ALogP 2.63, HBA 4, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NNc1ccccc1)C(C)C)C(C)C
InChIKey: PAJCSBSOJGDEBQ-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 65620 nM (pChEMBL 4.179999828338623)
Descriptors: MW 391.52, ALogP 1.02, HBA 5, HBD 5, PSA 111.36, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccnc1)C(C)C
InChIKey: XTDHWJRWVZINPU-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 10930 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.5, ALogP 0.44, HBA 5, HBD 3, PSA 103.43, QED 0.6
Compound (SMILES): C=CCOc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WWCWXLCJUMTDDQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 346.45, ALogP 2.23, HBA 4, HBD 2, PSA 81.42, QED 0.54
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1
InChIKey: FQQIIPAOSKSOJM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.38, ALogP 3.68, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)[nH]c3C2=N1
InChIKey: RGDHRCXUMURWBJ-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 295.35, ALogP 2.49, HBA 3, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cccc2ccccc12)C(C)C)C(C)C
InChIKey: ZLKBWOYLJUESSU-NDXORKPFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 426.56, ALogP 2.67, HBA 4, HBD 4, PSA 99.33, QED 0.5
Compound (SMILES): OC(COc1ccc2c(c1)OCO2)CN1CCc2ccccc2C1
InChIKey: WXASRCUYCITQEF-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 327.38, ALogP 2.21, HBA 5, HBD 1, PSA 51.16, QED 0.91
Compound (SMILES): Clc1ccc(COc2cccc(CNCc3ccncc3)c2)cc1
InChIKey: BFGKMEZYPPJWNA-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 ~ 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.84, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): Oc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1
InChIKey: WHSNBBNHMCBXAR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 319.39, ALogP 4.81, HBA 5, HBD 2, PSA 58.04, QED 0.53
Compound (SMILES): OC(COCC1COc2ccccc2O1)CN1CCc2ccccc2C1
InChIKey: HQPGNKIUOKFOLY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 101 nM (pChEMBL 6.995999813079834)
Descriptors: MW 355.43, ALogP 2.26, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): Cc1ccc(Oc2ccc(N)cc2)cc1
InChIKey: VPCGOYHSWIYEMO-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of N-terminal His6-tagged human TEAD4 YAP binding domain (217 to 434 residues) expressed in Escherichia coli C43 (DE3) cells assessed reduction in autopalmitoylation preincubated for 2 hrs followed by palmitoyl alkyne coenzyme A addition and measured after 30 mins by immunoblot analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 199.25, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): OCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: AVTGWJNSLCDMMD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 pathway in human HepG2 cells by luciferase reporter gene assay
Measurement: IC50 = 59910 nM (pChEMBL 4.21999979019165)
Descriptors: MW 370.67, ALogP 3.76, HBA 3, HBD 2, PSA 41.49, QED 0.73
Compound (SMILES): CCN(CC)CCOC(=O)CCc1cccc2ccccc12
InChIKey: WSYCNOZBOHYBKN-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 299.41, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CN1CCCN=C1/C=C/c1cccs1
InChIKey: YSAUAVHXTIETRK-AATRIKPKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 206.31, ALogP 2.5, HBA 3, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): CC(O)CNCCOc1ccccc1-c1ccccc1
InChIKey: WGROJIRSFGNJDF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radioligand from human adrenergic beta2 receptor
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 271.36, ALogP 2.7, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CCCN1CCOC2c3cc(O)ccc3OCC21
InChIKey: YOILXOMTHPUMRG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): NCCc1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12
InChIKey: RUAJRKRPPGDWBK-UHFFFAOYSA-N
Target: Interleukin-1 receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14778
Assay: Inhibition of human IL1-R1 assessed as dissociation constant incubated for 5 mins by SPR analysis
Measurement: Kd = 0.316 nM (pChEMBL 9.5)
Descriptors: MW 312.42, ALogP 4.8, HBA 2, HBD 1, PSA 30.95, QED 0.58
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(O)cc1)=[N+]2C
InChIKey: BPEBAMZYTIXEKH-UHFFFAOYSA-O
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR-LBD expressed in human HEK293T cells co-expressing GAL4-DBD assessed as inhibition of 1,25-(OH)2D3-induced transcription after 24 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 336.41, ALogP 3.9, HBA 3, HBD 1, PSA 49.54, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NNc1ccccc1)C(C)C
InChIKey: MDQJPRMMNJMTSA-YDHLFZDLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 51790 nM (pChEMBL 4.289999961853027)
Descriptors: MW 363.46, ALogP 0.38, HBA 5, HBD 5, PSA 111.36, QED 0.41
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Cl)cc1
InChIKey: ZZPKWPJGUMQALM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 252.74, ALogP 2.17, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CNc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: JMYLZKXFAKCSQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.33, ALogP 3.28, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O.C[N+](C)(C)CC[O-]
InChIKey: BIGKSANVDOHQAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-Lipoxygenase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.5, ALogP 4.79, HBA 5, HBD 2, PSA 46.01, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(NC#N)n2)cc(C(C)(C)C)c1O.C[N+](C)(C)CC[O-]
InChIKey: VQCQPGFXFNTPCD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-Lipoxygenase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 330.46, ALogP 4.4, HBA 6, HBD 2, PSA 81.83, QED 0.63
Compound (SMILES): CN1CCN(Cc2ccccc2Sc2ccccc2)CC1
InChIKey: OEBSPMCYVVRUNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.45, ALogP 3.59, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: WVPSKSLAZQPAKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12)C(C)C
InChIKey: JZDVCAVSUXJVOM-FNHZYXHNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.51, ALogP 2.16, HBA 4, HBD 4, PSA 113.32, QED 0.55
Compound (SMILES): C=CCn1c(O)cc(=O)nc1SCCCC
InChIKey: OEXWTOSNTQJIIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.33, ALogP 2.03, HBA 5, HBD 1, PSA 55.12, QED 0.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C
InChIKey: FLKHNUHOOQHJNR-NDXORKPFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 424.55, ALogP 2.52, HBA 4, HBD 3, PSA 90.54, QED 0.64
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: URQSXBUBPRZCPZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins before calcein AM addition by calcein AM assay
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 341.37, ALogP 4.74, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=S(=O)(O)CC(S)CS
InChIKey: JLVSRWOIZZXQAD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes
Measurement: Ki = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 188.29, ALogP 0.1, HBA 4, HBD 3, PSA 54.37, QED 0.43
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CN)c1
InChIKey: DNFUQKCUXOHAIO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morrison plot analysis
Measurement: Ki = 20220 nM (pChEMBL 4.690000057220459)
Descriptors: MW 246.32, ALogP 0.33, HBA 6, HBD 3, PSA 106.02, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NNc1ccccc1)C(C)C
InChIKey: OIAFZXFQHCIAJL-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 389.5, ALogP 0.87, HBA 5, HBD 4, PSA 102.57, QED 0.49
Compound (SMILES): Clc1ccccc1OCCCCN1CCNCC1
InChIKey: BOYCAODHZVIMGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.79, ALogP 2.4, HBA 3, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)C(Nc1ccc(OCCN(C)C)cc1)c1ccccc1CS2
InChIKey: QQZUJGHOAFEOQU-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 18720 nM (pChEMBL 4.730000019073486)
Descriptors: MW 404.58, ALogP 5.74, HBA 4, HBD 1, PSA 24.5, QED 0.57
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2
InChIKey: KJAMZCVTJDTESW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.45, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): OCCNCc1cc(Br)ccc1OCc1ccccc1
InChIKey: ZPZPYTMGKBNQPF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of USP25 (unknown origin) using Ub-Rho100 as substrate by calorimetric analysis
Measurement: IC50 = 52530 nM (pChEMBL 4.28000020980835)
Descriptors: MW 336.23, ALogP 3.11, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): c1ccc2c(CN3CCCCC3)csc2c1
InChIKey: JKRKLHWYSPAZAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.36, ALogP 3.89, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
InChIKey: SOWOWEPRDWOROA-AJSBUHFISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 464.61, ALogP 2.63, HBA 4, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NNc1ccccc1)C(C)C)C(C)C
InChIKey: PAJCSBSOJGDEBQ-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.52, ALogP 1.02, HBA 5, HBD 5, PSA 111.36, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccnc1)C(C)C
InChIKey: XTDHWJRWVZINPU-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 389.5, ALogP 0.44, HBA 5, HBD 3, PSA 103.43, QED 0.6
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1
InChIKey: FQQIIPAOSKSOJM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1186.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 276.38, ALogP 3.68, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)[nH]c3C2=N1
InChIKey: RGDHRCXUMURWBJ-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 295.35, ALogP 2.49, HBA 3, HBD 1, PSA 64.59, QED 0.92