lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1ccc2ccc(NC(=O)CCCCCCC(=O)NO)cc2c1=O
InChIKey: CIMZZSMMMYOQJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 65.77 nM (pChEMBL 7.179999828338623)
Descriptors: MW 387.48, ALogP 3.59, HBA 5, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): CCN(CC)CCn1ccc2ccc(NC(=O)CCCCCCC(=O)NO)cc2c1=O
InChIKey: ZAKBEXUJXNNGOJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 68.98 nM (pChEMBL 7.159999847412109)
Descriptors: MW 430.55, ALogP 3.13, HBA 6, HBD 3, PSA 103.67, QED 0.26
Compound (SMILES): CCC(CC)N1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIKey: HXTPRGUTGHEWGQ-IZSHNOSSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 735.91, ALogP 2.23, HBA 9, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): CCC(CC)CN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIKey: PPHXDJLWHBRHDV-MHUSHDLBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 749.94, ALogP 2.48, HBA 9, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: HSIKTISYKRBLGW-LTYLLROCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 719.87, ALogP 1.59, HBA 9, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(CC3CCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: GFCXLKZMBUAOQF-VQPDGAQSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 733.9, ALogP 1.84, HBA 9, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(CC3CCCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: MBODIHYLROCLCP-MHUSHDLBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 747.92, ALogP 2.23, HBA 9, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCCCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: WSQFVAMICDQMLQ-DZYHKGHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 747.92, ALogP 2.37, HBA 9, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(CC3CCCCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: UNVXFKBEOYZFQY-CIASHKIISA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 761.95, ALogP 2.62, HBA 9, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(CCC3CCCCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: AWIXSRRWIZEAKH-MBACJRCFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 775.98, ALogP 3.01, HBA 9, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCCCCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: ZDQYCNZRSIMIAM-HWHNRIKDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 761.95, ALogP 2.76, HBA 9, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(CC34CC5CC(CC(C5)C3)C4)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: IBGLAWRLDMTGBK-TVJQAYOESA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 814.03, ALogP 3.26, HBA 9, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIKey: KSMQTYLHXBPYCY-XEKMBJFWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 703.83, ALogP 0.67, HBA 9, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): C#CCCN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIKey: LWGZYUONFPELNE-IKFMBMMBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 717.85, ALogP 1.06, HBA 9, HBD 8, PSA 255.69, QED 0.03
Compound (SMILES): C#CCCCN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c3ccccc3)cc2)C1=O
InChIKey: HQBOHWPMFOTVNU-DHEQBGBRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by FRET assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 731.88, ALogP 1.45, HBA 9, HBD 8, PSA 255.69, QED 0.03
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(N)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: KMBKABLVXRIFIY-ACRUOGEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT3 using H2N-HK-(Nepsilon-acetyl-lysine)-LM-COOH as substrate after 8 mins by HPLC analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 586.76, ALogP -1.44, HBA 7, HBD 8, PSA 226.64, QED 0.06
Compound (SMILES): CNC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: ZPZZMQJJIONMHU-FKBYEOEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT3 using H2N-HK-(Nepsilon-acetyl-lysine)-LM-COOH as substrate after 8 mins by HPLC analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 600.79, ALogP -1.18, HBA 7, HBD 8, PSA 212.65, QED 0.06
Compound (SMILES): CCNC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: QOQWQZLPQWTXKB-VABKMULXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 using H2N-HK-(Nepsilon-acetyl-lysine)-LM-COOH as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 83400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 614.81, ALogP -0.79, HBA 7, HBD 8, PSA 212.65, QED 0.06
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=S)Nc1ccccc1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: IEHYDWJUEIQWJQ-QKDODKLFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 using H2N-HK-(Nepsilon-acetyl-lysine)-LM-COOH as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 662.86, ALogP 0.72, HBA 7, HBD 8, PSA 212.65, QED 0.06
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=S)NCC(=O)O)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: VQYSXFXXZWMJRA-FKBYEOEOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using CH3CONH-AR-(Nepsilon-succinyl-lysine)-ST-CONH2 as substrate after 5 mins by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 644.8, ALogP -1.72, HBA 8, HBD 9, PSA 249.95, QED 0.04
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: AOPLFGKQFHZAKV-VABKMULXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 using H2N-HK-(Nepsilon-acetyl-lysine)-LM-COOH as substrate after 10 mins by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 658.82, ALogP -1.33, HBA 8, HBD 9, PSA 249.95, QED 0.04
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=S)NCCCC(=O)O)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: JAUKHZLHYOXKDN-HJOGWXRNSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using CH3CONH-AR-(Nepsilon-succinyl-lysine)-ST-CONH2 as substrate after 5 mins by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 672.85, ALogP -0.94, HBA 8, HBD 9, PSA 249.95, QED 0.04
Compound (SMILES): CCOC(=O)CCNC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: WHCJLYLIBUMUNS-SDHOMARFSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using CH3CONH-AR-(Nepsilon-succinyl-lysine)-ST-CONH2 as substrate after 5 mins by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 686.88, ALogP -0.85, HBA 9, HBD 8, PSA 238.95, QED 0.03
Compound (SMILES): O=C1NC(=O)C(=CNc2ccc(C(=O)O)c(O)c2)C(=O)N1
InChIKey: WUHCDCKCJILPAY-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.22, ALogP -0.25, HBA 6, HBD 5, PSA 144.83, QED 0.38
Compound (SMILES): CN(C)Cc1ccc(C(=O)Cn2ncc(OCc3ccc(Cl)cn3)cc2=O)cc1
InChIKey: VFUNTQYESAEXRV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.88, ALogP 2.82, HBA 7, HBD 0, PSA 77.32, QED 0.53
Compound (SMILES): Cc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O
InChIKey: JVKXKIXPMQBNJH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 426.9, ALogP 3.12, HBA 7, HBD 0, PSA 77.32, QED 0.51
Compound (SMILES): CN(C)Cc1ccc(C(=O)Cn2ncc(OCc3ccc(Br)cn3)cc2=O)cc1
InChIKey: GCJBFWPXBPSRJT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.33, ALogP 2.92, HBA 7, HBD 0, PSA 77.32, QED 0.48
Compound (SMILES): Cc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O
InChIKey: INGZNLDLRVUFIB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.36, ALogP 3.23, HBA 7, HBD 0, PSA 77.32, QED 0.47
Compound (SMILES): COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1
InChIKey: ACBKFGPDANWBLT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH-R1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.49, ALogP 2.48, HBA 8, HBD 0, PSA 86.55, QED 0.49
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccccc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: ZTVVPWQVJFSRNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 571.08, ALogP 3.48, HBA 8, HBD 2, PSA 153.74, QED 0.36
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIKey: ZOIYKGRBSHHKHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 585.11, ALogP 3.79, HBA 8, HBD 2, PSA 153.74, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIKey: CWLSBWCZNQYTAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 601.11, ALogP 3.49, HBA 9, HBD 2, PSA 162.97, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: FEWNXBXHOAZCSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 589.07, ALogP 3.62, HBA 8, HBD 2, PSA 153.74, QED 0.35
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(Cl)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: MHJVDJCHGQODBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 605.53, ALogP 4.14, HBA 8, HBD 2, PSA 153.74, QED 0.34
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(Br)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: NSAZHLULDCZWGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 649.98, ALogP 4.25, HBA 8, HBD 2, PSA 153.74, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCNC(=O)C4)CC3)cc1)C(=O)C2
InChIKey: BZZYIHQWCXHSMZ-FMSKOOSDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 645.24, ALogP 6.24, HBA 6, HBD 1, PSA 74.35, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIKey: CLRSLRWKONPSRQ-IIPSPAQQSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 659.27, ALogP 6.58, HBA 6, HBD 0, PSA 65.56, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N(C)C)CC3)nc1)C(=O)C2
InChIKey: AOKBGTDCGVLICS-PGWXNWGFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 591.2, ALogP 6.77, HBA 6, HBD 0, PSA 58.14, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CC(=O)N(C)C4)CC3)nc1)C(=O)C2
InChIKey: QHQFWUOURSTSOD-BXKNEMSHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 646.23, ALogP 5.94, HBA 7, HBD 0, PSA 78.45, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)nc1)C(=O)C2
InChIKey: VZDNISKFMYZWGF-YFMCWZQFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 660.26, ALogP 5.98, HBA 7, HBD 0, PSA 78.45, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cn1)C(=O)C2
InChIKey: QCZBNRNLGNLUDF-YFMCWZQFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 660.26, ALogP 5.98, HBA 7, HBD 0, PSA 78.45, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1cnc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cn1)C(=O)C2
InChIKey: PNRKMBJQIFDKIH-BXKNEMSHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 661.25, ALogP 5.37, HBA 8, HBD 0, PSA 91.34, QED 0.3
Compound (SMILES): C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)ccc2C3=NO)C1
InChIKey: GAPRVZKWPDRAJA-QOPKLXIQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 588.75, ALogP 3.79, HBA 8, HBD 2, PSA 139.94, QED 0.35
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: TVKPENPJQKTJFK-SHVRLUCGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UGCVFPDHWYSLQL-UKBISLOHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: RVVLJWZWXHPMLS-BSIOEMLPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QVPIOQKSNXBTRY-SKIPEOATSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QMZLXRZBBXPTOQ-UKBISLOHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: FRHMEXCWIHUKBH-XSBZVKHOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: JQBPGTIPRHEONU-VVPYAFNRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC4 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 1144.39
Compound (SMILES): Cc1cc2c(ccc3c(=O)cc(-c4ccccc4)oc32)o1
InChIKey: MTUMFLJDHUBKMO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 276.29, ALogP 4.51, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): Cc1cc2c(cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1
InChIKey: ATEBPIVIGFANOA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 292.29, ALogP 4.22, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1ncccc12
InChIKey: YNIIBMCFSBFPNP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCO3
InChIKey: GBOIYIBKDOOVMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 266.25, ALogP 3.19, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc3c(c2o1)C=CCO3
InChIKey: ANLRONCIIBPOAX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): Cc1c(-c2ccccc2)c2ccc3c(c2oc1=O)C=CCO3
InChIKey: VLTRARVGWBVWFI-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 290.32, ALogP 4.17, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): Cc1cc(=O)oc2c3c(ccc12)OCC=C3
InChIKey: DITYIHNYZJISTQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 214.22, ALogP 2.51, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc3c(c2o1)C=CCO3
InChIKey: KFTQGCAPOXTSAY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 268.19, ALogP 3.22, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): Cc1cc2c(ccc3c(-c4ccccc4)cc(=O)oc32)o1
InChIKey: SKHRKSXWAXSFQB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 276.29, ALogP 4.51, HBA 3, HBD 0, PSA 43.35, QED 0.48
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: YLBJUQRSGWIVKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 457.94, ALogP 3.18, HBA 6, HBD 1, PSA 110.65, QED 0.65
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: QBJTZMHQYSXLMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.97, ALogP 3.49, HBA 6, HBD 1, PSA 110.65, QED 0.63
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIKey: NXBWJJHYCRESQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 487.97, ALogP 3.19, HBA 7, HBD 1, PSA 119.88, QED 0.59
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: NGIOVWXTQBULOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 475.93, ALogP 3.32, HBA 6, HBD 1, PSA 110.65, QED 0.62
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: ZQMHJCVLFXYNOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.39, ALogP 3.83, HBA 6, HBD 1, PSA 110.65, QED 0.6
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: UVMGQWWSRIRLSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 536.84, ALogP 3.94, HBA 6, HBD 1, PSA 110.65, QED 0.54
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccn3n2)cn1
InChIKey: TZVBVILGONWWGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.32, ALogP 0.61, HBA 8, HBD 1, PSA 94.46, QED 0.74
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccn3n2)c(C(F)(F)F)n1
InChIKey: GMDAYMOKKYAXNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 365.32, ALogP 1.62, HBA 8, HBD 1, PSA 94.46, QED 0.74
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cn1
InChIKey: YBCPJPGLOVNLRF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 296.33, ALogP 1.21, HBA 7, HBD 1, PSA 81.57, QED 0.77
Compound (SMILES): c1cc(-c2nc(N3CCOCC3)c3cccn3n2)c2cn[nH]c2c1
InChIKey: HEVVHPWXPLRQTD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.36, ALogP 2.11, HBA 6, HBD 1, PSA 71.34, QED 0.61
Compound (SMILES): c1cc2c(N3CCOCC3)nc(-c3ccnc4[nH]ccc34)nn2c1
InChIKey: JTNADXJHKVBEBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 320.36, ALogP 2.11, HBA 6, HBD 1, PSA 71.34, QED 0.61
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccn3n2)s1
InChIKey: DHRVNMSBGWZKGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.36, ALogP 1.27, HBA 8, HBD 1, PSA 81.57, QED 0.77
Compound (SMILES): NCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
InChIKey: ZUFLWCIDKIFEFC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.36, ALogP 0.06, HBA 9, HBD 2, PSA 120.48, QED 0.69
Compound (SMILES): CS(=O)(=O)NCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
InChIKey: CGPYQTDBFNQICQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.46, ALogP -0.35, HBA 10, HBD 2, PSA 140.63, QED 0.58
Compound (SMILES): CN(C)C(=O)NCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
InChIKey: PGRZZPIJRSXMGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.44, ALogP 0.38, HBA 9, HBD 2, PSA 126.8, QED 0.65
Compound (SMILES): CC(=O)NCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
InChIKey: VZEATICNGBOBHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.4, ALogP 0.24, HBA 9, HBD 2, PSA 123.56, QED 0.67
Compound (SMILES): CN1CCN(Cc2ccc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nn23)CC1
InChIKey: CKKZKTKTZAOPGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 409.5, ALogP 0.35, HBA 10, HBD 1, PSA 100.94, QED 0.65
Compound (SMILES): CN(C)Cc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
InChIKey: WSWCLXVJLKSWDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.42, ALogP 0.67, HBA 9, HBD 1, PSA 97.7, QED 0.73
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ccc(CO)n3n2)cn1
InChIKey: SZOWRURYNPQEIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.35, ALogP 0.1, HBA 9, HBD 2, PSA 114.69, QED 0.7
Compound (SMILES): COCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
InChIKey: LYWHOAMOBGBXBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.38, ALogP 0.75, HBA 9, HBD 1, PSA 103.69, QED 0.74
Compound (SMILES): CC(C)C(O)Cc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
InChIKey: BQBPIAJZHHFQJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 383.46, ALogP 1.16, HBA 9, HBD 2, PSA 114.69, QED 0.67
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccc(O)c(O)c4)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RHAKBYCTYSBWIE-QWZNMBRFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonist activity at endothelin A receptor in rat A7r5 cells assessed as inhibition of ET-1-induced increase in cytosolic free Ca2+ level treated 1 min prior to ET-1 addition by fura-2 dye-based spectrofluorometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 632.84, ALogP 8.09, HBA 6, HBD 3, PSA 121.13, QED 0.13
Compound (SMILES): Cc1cc2c(ccc3c(-c4ccccc4)c(C)c(=O)oc32)o1
InChIKey: BTBAJGJFDBJCFW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 290.32, ALogP 4.82, HBA 3, HBD 0, PSA 43.35, QED 0.47
Compound (SMILES): Cc1cc2c(ccc3c(C(F)(F)F)cc(=O)oc32)o1
InChIKey: KHCORNAUXGFUIC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 268.19, ALogP 3.87, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): Cc1cc(=O)oc2c1ccc1ncccc12
InChIKey: ZBOZYJCZYHYHMH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 211.22, ALogP 2.65, HBA 3, HBD 0, PSA 43.1, QED 0.42
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc3c(c2o1)OCO3
InChIKey: DIINFHPVARLJSL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.25, ALogP 3.19, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@]1(C)C(=O)C[C@H]([C@]2(C)CCC(=O)O2)[C@@]1(C)[C@H](O)C3=O
InChIKey: OCCKLFZPYIWUFJ-WBLDVHJPSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of yeast alpha-glucosidase using p-NPG as substrate
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 474.59, ALogP 2.49, HBA 7, HBD 3, PSA 121.13, QED 0.5
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@]1(C)C(=O)C[C@H]([C@]2(C)CCC(=O)O2)[C@@]1(C)C(=O)C3=O
InChIKey: JLZBFBIKPBNFQN-RYXAYRNZSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of yeast alpha-glucosidase using p-NPG as substrate
Measurement: IC50 = 91300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 472.58, ALogP 2.7, HBA 7, HBD 2, PSA 117.97, QED 0.44
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)C3=C(C(=O)C[C@@H]12)[C@]1(C)C(=O)C[C@H]([C@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O
InChIKey: OLACLXTZQVYOIP-LJANSZIASA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of yeast alpha-glucosidase using p-NPG as substrate
Measurement: IC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 454.56, ALogP 3.94, HBA 6, HBD 0, PSA 94.58, QED 0.56
Compound (SMILES): COc1cc([C@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@@H](C)[C@@H]2C)ccc1O
InChIKey: GMXMKSFJQLFOSO-HKKFXGGESA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by FRET assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 344.41, ALogP 4.2, HBA 5, HBD 2, PSA 68.15, QED 0.87
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: CNRVYOXTSZKBON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 390.47, ALogP 1.62, HBA 5, HBD 2, PSA 104.97, QED 0.81
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: SBPYCGVXRUWAID-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 376.44, ALogP 1.62, HBA 5, HBD 2, PSA 104.97, QED 0.84
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: JTGWICNCMKOOBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 394.43, ALogP 1.76, HBA 5, HBD 2, PSA 104.97, QED 0.82
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: FHBNALWMHNMNKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 581.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 410.88, ALogP 2.28, HBA 5, HBD 2, PSA 104.97, QED 0.8
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1
InChIKey: CZGBTWNOFQSMJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 851.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 390.47, ALogP 1.93, HBA 5, HBD 2, PSA 104.97, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1C
InChIKey: LIXCKEGDQZELHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 404.49, ALogP 2.24, HBA 5, HBD 2, PSA 104.97, QED 0.81
Compound (SMILES): COc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1
InChIKey: QDLAOZAPTVERME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.46, ALogP 1.63, HBA 6, HBD 2, PSA 114.2, QED 0.78