lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1sc2ncnc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIKey: VLONXLNAOJWNNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 339.21, ALogP 3.35, HBA 5, HBD 2, PSA 94.89, QED 0.75
Compound (SMILES): NC(=O)c1sc2nc(N)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIKey: NZSGGOJDVRRWTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 354.22, ALogP 2.93, HBA 6, HBD 3, PSA 120.91, QED 0.65
Compound (SMILES): NC(=O)c1sc2nc(NCCO)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIKey: BCALWAGTQCFXQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 398.27, ALogP 2.75, HBA 7, HBD 4, PSA 127.15, QED 0.52
Compound (SMILES): NCCNc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: CGJFBVAQFCVHQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.29, ALogP 2.72, HBA 7, HBD 4, PSA 132.94, QED 0.52
Compound (SMILES): C[C@H](CO)Nc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: KFADAYXCFZGHFB-ZCFIWIBFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 412.3, ALogP 3.14, HBA 7, HBD 4, PSA 127.15, QED 0.51
Compound (SMILES): CC(C)(CO)Nc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: ARZRIEHPHMHNSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 426.33, ALogP 3.53, HBA 7, HBD 4, PSA 127.15, QED 0.49
Compound (SMILES): C[C@H](CO)Oc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: FSEMWXQKDZZYOY-ZCFIWIBFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.29, ALogP 3.11, HBA 7, HBD 3, PSA 124.35, QED 0.59
Compound (SMILES): C[C@H](CO)Cc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: RBBKRVZWWJGYNB-ZETCQYMHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.31, ALogP 3.52, HBA 6, HBD 3, PSA 115.12, QED 0.59
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(O)c3)c2c1N
InChIKey: SSGFQWJVEGWBGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.4, ALogP 2.32, HBA 7, HBD 4, PSA 127.15, QED 0.58
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(O)cc3)c2c1N
InChIKey: NEMWWYYQAACTEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 341.4, ALogP 2.32, HBA 7, HBD 4, PSA 127.15, QED 0.58
Compound (SMILES): COc1cccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: UXOZSZOFORSOHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 355.42, ALogP 2.62, HBA 7, HBD 3, PSA 116.15, QED 0.65
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cc(O)cc(Cl)c3)c2c1N
InChIKey: WCYRSSJUYMQAFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.84, ALogP 2.97, HBA 7, HBD 4, PSA 127.15, QED 0.55
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(Cl)c(O)c3)c2c1N
InChIKey: MXIYRKZKZZAVHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.84, ALogP 2.97, HBA 7, HBD 4, PSA 127.15, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)cc1O
InChIKey: DGRUURZRKSORIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.42, ALogP 2.63, HBA 7, HBD 4, PSA 127.15, QED 0.57
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(O)c3F)c2c1N
InChIKey: OFKFQQHRYMZQCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.39, ALogP 2.46, HBA 7, HBD 4, PSA 127.15, QED 0.57
Compound (SMILES): COCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: PTAZTAQXCREXPY-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 387.55, ALogP 3.8, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CCO)cc2)cc1
InChIKey: LKSOUSYVEIFFAF-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 373.52, ALogP 3.15, HBA 4, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): COCCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: ADRZQEOBUFIYAZ-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.57, ALogP 4.19, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CCCO)cc2)cc1
InChIKey: LMAMIMLDCZOAJZ-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.55, ALogP 3.54, HBA 4, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CC3CCOCC3)cc2)cc1
InChIKey: VXSRVOYXQATZAM-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 427.61, ALogP 4.58, HBA 4, HBD 0, PSA 46.61, QED 0.65
Compound (SMILES): CCCCCCCc1ccc(CCc2cc(O)cc(O)c2C(=O)O)cc1
InChIKey: VOVCJHQNRBIKOU-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase-1 assessed as formation of 13-HPOD from linolenic acid preincubated for 10 mins measured by real-time spectrophotometric analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 356.46, ALogP 5.09, HBA 3, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): C=CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCCCCCCCCCCCC)(C(=O)O)C[C@@H]1O
InChIKey: KWQWMHSXMSUNFJ-LXQRBIETSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (strain A/Aichi/2/1968 H3N2)
UniProt: P03437
Assay: Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) hemagglutininin activity in chicken erythrocytes after 1 hr
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 505.67, ALogP 1.96, HBA 8, HBD 6, PSA 156.55, QED 0.12
Compound (SMILES): C=CC(=O)NCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCCCCCCCCCCCC)(C(=O)O)C[C@@H]1O
InChIKey: GKSJPGAXWXUBMN-MVPXLJDHSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (strain A/Aichi/2/1968 H3N2)
UniProt: P03437
Assay: Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) hemagglutininin activity in chicken erythrocytes after 1 hr
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 618.83, ALogP 2.63, HBA 9, HBD 7, PSA 185.65, QED 0.06
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccccc1
InChIKey: BEVIHKFPMPLVPH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443.91, ALogP 6.3, HBA 4, HBD 1, PSA 47.04, QED 0.37
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)cc1
InChIKey: GUEGSLQJUWOOEW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 579.1, ALogP 5.43, HBA 7, HBD 2, PSA 93.21, QED 0.19
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CNC(C)C)cc1
InChIKey: WWVSQNVNUAFENV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.03, ALogP 6.8, HBA 5, HBD 2, PSA 59.07, QED 0.25
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)cc1
InChIKey: IKVDAZUYVVSZPS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 527.04, ALogP 6.9, HBA 5, HBD 1, PSA 50.28, QED 0.27
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN(C)C)cc1
InChIKey: RRXSXSCXMPQLTP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.01, ALogP 6.36, HBA 5, HBD 1, PSA 50.28, QED 0.3
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
InChIKey: MCIKCKGVVBUURA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 545.03, ALogP 7.03, HBA 5, HBD 1, PSA 50.28, QED 0.25
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)o1
InChIKey: MIEIWELMCWAXHZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 517, ALogP 6.49, HBA 6, HBD 1, PSA 63.42, QED 0.28
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)s1
InChIKey: HEBKNWWRCIXZSC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 533.07, ALogP 6.96, HBA 6, HBD 1, PSA 50.28, QED 0.26
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ncc(CN2CCCC2)s1
InChIKey: KERGPNUFPFTXOL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 534.06, ALogP 6.35, HBA 7, HBD 1, PSA 63.17, QED 0.28
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1cccc(CN(C)C)c1
InChIKey: CGOUWZICCMZSAS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 501.01, ALogP 6.36, HBA 5, HBD 1, PSA 50.28, QED 0.3
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCOc1ccc(CNC(C)C)cc1
InChIKey: WIFKVECUZJKXMX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 545.06, ALogP 6.83, HBA 6, HBD 2, PSA 68.3, QED 0.21
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CNCCS(C)(=O)=O)cc1
InChIKey: BLLJPLGCOYWICB-ZRDIBKRKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 581.11, ALogP 6.2, HBA 7, HBD 2, PSA 93.21, QED 0.19
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CNC(C)C)cc1
InChIKey: YJARNKOBQXKAJC-ACCUITESSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 517.05, ALogP 7.57, HBA 5, HBD 2, PSA 59.07, QED 0.23
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CNC2CC2)cc1
InChIKey: OTAJLAURFDNMKV-UKTHLTGXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her-2 by time-resolved fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 515.03, ALogP 7.32, HBA 5, HBD 2, PSA 59.07, QED 0.23
Compound (SMILES): COc1cncc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: ACKXXKJTODHUOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.41, ALogP 2.02, HBA 8, HBD 3, PSA 129.04, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: STPLIPOPCFWZBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 1 hr before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 382.45, ALogP 2.57, HBA 7, HBD 4, PSA 136.02, QED 0.54
Compound (SMILES): CCNC(=O)Nc1cccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: XVLFSISKEYJWGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 1 hr before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.49, ALogP 2.76, HBA 7, HBD 5, PSA 148.05, QED 0.42
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccccc4)c3)c2c1N
InChIKey: PXXXCHFVIAQAAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 459.54, ALogP 4.26, HBA 7, HBD 5, PSA 148.05, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(-c3nc(NC4CC4)nc4sc(C(N)=O)c(N)c34)c2)cc1
InChIKey: QQZZOEDJZWYVGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.56, ALogP 4.57, HBA 7, HBD 5, PSA 148.05, QED 0.28
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N
InChIKey: RVPNRQPMZBNTBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 527.53, ALogP 5.28, HBA 7, HBD 5, PSA 148.05, QED 0.23
Compound (SMILES): CC(C)(CO)Nc1nc(-c2cc(O)cc(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: IEIWULTUQINCEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.88, ALogP 2.58, HBA 8, HBD 5, PSA 147.38, QED 0.44
Compound (SMILES): CC(C)(CO)Nc1nc(-c2cccc(O)c2F)c2c(N)c(C(N)=O)sc2n1
InChIKey: ZHZSFNJGNIJMDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.43, ALogP 2.07, HBA 8, HBD 5, PSA 147.38, QED 0.45
Compound (SMILES): CC(C)(CO)Nc1nc(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: HRGJRSOYRDLURW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 559.57, ALogP 4.89, HBA 8, HBD 6, PSA 168.28, QED 0.19
Compound (SMILES): NC(=O)c1sc2ncnc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N
InChIKey: WIXLTAQIFOIEBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.45, ALogP 4.7, HBA 6, HBD 4, PSA 136.02, QED 0.34
Compound (SMILES): COc1cncc(-c2nc(N[C@H](C)CO)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: KPTVKDXGYFKKAX-SSDOTTSWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.43, ALogP 1.24, HBA 9, HBD 4, PSA 149.27, QED 0.5
Compound (SMILES): COc1cncc(-c2nc(NC(C)(C)CO)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: DFXKHCHQBQBUFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 388.45, ALogP 1.63, HBA 9, HBD 4, PSA 149.27, QED 0.5
Compound (SMILES): O=c1cccco1
InChIKey: ZPSJGADGUYYRKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 96.08, ALogP 0.64, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): S=c1cccco1
InChIKey: SCXKWEIRWVHPIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.15, ALogP 2.01, HBA 2, HBD 0, PSA 13.14, QED 0.48
Compound (SMILES): Cc1cc(C)oc(=S)c1
InChIKey: UVEBORRSBMVTQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 140.21, ALogP 2.63, HBA 2, HBD 0, PSA 13.14, QED 0.51
Compound (SMILES): O=C([O-])/C=C/CCO.[K+]
InChIKey: TYRNZQQYMSSLAK-KSMVGCCESA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins to 24 hrs measured after 15 mins by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 116.12, ALogP 0.01, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: WKHCFGWBMMFLHU-NVQRDWNXSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Binding affinity to recombinant human HINT1 by isothermal titration calorimetric assay
Measurement: Kd = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 469.46, ALogP -0.23, HBA 10, HBD 6, PSA 193.4, QED 0.22
Compound (SMILES): Clc1cccc(-c2nc3cnc4cc(Br)ccc4c3[nH]2)c1
InChIKey: DFIZKEWOQFORTP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.63, ALogP 5.19, HBA 2, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: WTAIERVWPQNXDM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 374.63, ALogP 4.49, HBA 2, HBD 2, PSA 61.54, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(F)c(F)c4)c4ccccc4c3=O)CC2)c1
InChIKey: YVVMAGRTTSOPEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 516.59, ALogP 5.57, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
InChIKey: PVEUUUJZCFCCIZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 480.21, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: IFSUDRKRFIOLEE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cc1
InChIKey: VFALVCAGLMEJLW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 514.65, ALogP 4.6, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: WLACYMKJIFQEMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 537.26, ALogP 3.9, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: JAALGXQNNUUENT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 505.22, ALogP 3.81, HBA 4, HBD 3, PSA 102.22, QED 0.28
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(I)cc1
InChIKey: VQRZUDVUZCFTDO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 606.1, ALogP 4.55, HBA 3, HBD 3, PSA 78.43, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1C
InChIKey: FDDOLFDMTDIZNX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 508.26, ALogP 4.56, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: OUDVCJKXBXYAJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): CCc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)c1
InChIKey: BPSRISCSIVKJDI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.26, ALogP 4.5, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2cn(-c3ccccc3)nn2)cc1
InChIKey: DEECQNVLWFLNTJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 623.35, ALogP 5.19, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIKey: GESAHKRRNZDSAD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 604.35, ALogP 6.84, HBA 3, HBD 3, PSA 78.43, QED 0.09
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: NRJBJQJGONXISQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 563.32, ALogP 5.07, HBA 5, HBD 3, PSA 91.32, QED 0.23
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2cnnn2-c2ccccc2)cc1
InChIKey: DAIFBJJFPUJAIH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 623.35, ALogP 5.19, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc2ccccc12
InChIKey: CXTGQWXMAKACCU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.27, ALogP 5.1, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: RFDGYNNXFQVRFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccccc2c1
InChIKey: RRWQSJCXNLQODI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 530.27, ALogP 5.1, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1-c1ccccc1
InChIKey: AQHUSSNCQKXHOD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2cc3ccccc3cc2c1
InChIKey: JUVWQWOADPQPFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cc2ccccc2c2ccccc12
InChIKey: HJRQSMKNJOBECK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc2cc3ccccc3cc12
InChIKey: OOPMTJXKNGQOOY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
InChIKey: MOKUJYDZSIDWRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 540.3, ALogP 6.08, HBA 2, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: PXYUUQSMMYUYSP-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 315.42, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: PXYUUQSMMYUYSP-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 315.42, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): O=C1CCC(c2ccc(OCCCN3CCCC3)cc2)=NN1
InChIKey: YYRZMPMUNUDJOE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 301.39, ALogP 2.17, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(C)C(=O)CC2)cc1
InChIKey: MCRIGRHXRPURON-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.44, ALogP 2.9, HBA 4, HBD 0, PSA 45.14, QED 0.75
Compound (SMILES): CC(C)N1N=C(c2ccc(OCCCN3CCC[C@H]3C)cc2)CCC1=O
InChIKey: ZNBDRTRBCPUCGU-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 357.5, ALogP 3.67, HBA 4, HBD 0, PSA 45.14, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(CC(F)(F)F)C(=O)CC2)cc1
InChIKey: AUEHJIRPPASYIB-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 397.44, ALogP 3.83, HBA 4, HBD 0, PSA 45.14, QED 0.66
Compound (SMILES): O=C1CCC(c2ccc(OCCCN3CCCCC3)cc2)=NN1CC(F)(F)F
InChIKey: YBCATEZOXUMASY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 397.44, ALogP 3.83, HBA 4, HBD 0, PSA 45.14, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(c3ccccc3)C(=O)CC2)cc1
InChIKey: HEYZSSFLEAIFEF-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.52, ALogP 4.47, HBA 4, HBD 0, PSA 45.14, QED 0.65
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(Cc3ccccc3)C(=O)CC2)cc1
InChIKey: ZSENVPCQTMOTFC-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.54, ALogP 4.47, HBA 4, HBD 0, PSA 45.14, QED 0.61
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(c3ccccn3)C(=O)CC2)cc1
InChIKey: LPOASHGXLCAYTN-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 392.5, ALogP 3.87, HBA 5, HBD 0, PSA 58.03, QED 0.67
Compound (SMILES): CC1CC(c2ccc(OCCCN3CCC[C@H]3C)cc2)=NNC1=O
InChIKey: JRROSJDFFYPDNV-YSSOQSIOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 329.44, ALogP 2.8, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: CUMDJLVCVBQTKA-YSSOQSIOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 329.44, ALogP 2.8, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(OCCCN2CCCC2)cc1
InChIKey: SMIRNBCIQIPOFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 315.42, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(OCCCN2CCCCC2)cc1
InChIKey: BZUWLWGPFBCPCR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 329.44, ALogP 2.8, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1
InChIKey: YPQYVVMLRSSTFW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 343.47, ALogP 3.19, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2(C)C)cc1
InChIKey: IOBNDNZQHVJSNG-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 343.47, ALogP 3.19, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(c3ccccn3)C2)cc1
InChIKey: PSLXXKMQUAZROE-DIAVIDTQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 392.5, ALogP 3.34, HBA 5, HBD 1, PSA 66.82, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2c2ccccn2)cc1
InChIKey: CITBWOHPECEAHH-DIAVIDTQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.5, ALogP 3.34, HBA 5, HBD 1, PSA 66.82, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc(O)cc1O
InChIKey: HUJPOSGMEWSBGX-VMPITWQZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: XKVLLUWABVOODQ-WEVVVXLNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 328.36, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.57
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1OC
InChIKey: MWDJSQKNDLOBLB-VQHVLOKHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1OC
InChIKey: VJAYGIKWBKGYJF-WEVVVXLNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1O
InChIKey: SDJKQYUTPDOVQI-JLHYYAGUSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 274.32, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1
InChIKey: FCQCOOZSDMTDDH-MDWZMJQESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1OC
InChIKey: AOXZKEBKRSOYMQ-YRNVUSSQSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 334.37, ALogP 4.46, HBA 4, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc3ccccc3c2O)c1
InChIKey: VLWVNUOUJXQVQQ-FMIVXFBMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc2ccccc2c1O
InChIKey: SJPYJWSNRGAPDC-ZRDIBKRKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 308.76, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc2ccccc2c1O
InChIKey: FSDAZTFQWAZVCC-KPKJPENVSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 401.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.76, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1O
InChIKey: PVJIQEOVQSCJKX-UXBLZVDNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 22390 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.21, ALogP 5.75, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)c1c(O)ccc2ccccc12
InChIKey: PFXHOOQGFLTMQH-ZRDIBKRKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 274.32, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)ccc3ccccc23)cc1
InChIKey: SWAFUBVKLOPFCL-XYOKQWHBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)ccc3ccccc23)cc1OC
InChIKey: HZANAXFCPDVMLE-JXMROGBWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 334.37, ALogP 4.46, HBA 4, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): COc1cccc(/C=C/C(=O)c2c(O)ccc3ccccc23)c1
InChIKey: WTEGMUZITYCZNV-PKNBQFBNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1c(O)ccc2ccccc12
InChIKey: PLUBRJKWDXVFIA-ZRDIBKRKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 308.76, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.54