lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(Br)cc4)nn23)cc1
InChIKey: MANUNSBJHRSRMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 3615 nM (pChEMBL 5.440000057220459)
Descriptors: MW 436.32, ALogP 2.93, HBA 7, HBD 1, PSA 103.24, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)cc1
InChIKey: DBTDUXPSLRNUSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 402.42, ALogP 2.08, HBA 9, HBD 1, PSA 146.38, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIKey: DRDFALFWDKGTMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 332.41, ALogP 2.24, HBA 5, HBD 2, PSA 93.77, QED 0.72
Compound (SMILES): Cc1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NNPAMCRBLMSOOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.44, ALogP 2.55, HBA 5, HBD 2, PSA 93.77, QED 0.71
Compound (SMILES): COc1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JQLSHAWXMXDQLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 362.44, ALogP 2.25, HBA 6, HBD 2, PSA 103, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)n[nH]c2=S)cc1
InChIKey: SNJHXIQXIMEJEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 350.4, ALogP 2.38, HBA 5, HBD 2, PSA 93.77, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIKey: YNLOXUUJKODKTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.86, ALogP 2.9, HBA 5, HBD 2, PSA 93.77, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1
InChIKey: PMKDHJVYMFOUBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 411.31, ALogP 3.01, HBA 5, HBD 2, PSA 93.77, QED 0.65
Compound (SMILES): C#CCCCOc1ccc2ccc(=O)oc2c1
InChIKey: ZUCHADSRYKMTHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 228.25, ALogP 2.59, HBA 3, HBD 0, PSA 39.44, QED 0.46
Compound (SMILES): Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccc1F
InChIKey: CSGBHDHHPUNOGD-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.47, ALogP 4.77, HBA 6, HBD 1, PSA 100.67, QED 0.38
Compound (SMILES): CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ccccn1
InChIKey: XIYFVTRDXPGMEW-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.51, ALogP 4.89, HBA 6, HBD 1, PSA 100.67, QED 0.37
Compound (SMILES): CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1
InChIKey: OWCPJSPQYMOCLB-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.49, ALogP 4.42, HBA 7, HBD 1, PSA 113.56, QED 0.37
Compound (SMILES): Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1
InChIKey: JCBVSCDADXSWFS-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.47, ALogP 4.03, HBA 7, HBD 1, PSA 113.56, QED 0.41
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
InChIKey: OEXZPKYNJLXYDG-YDPTYEFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Replicon Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager). HCV subgenomic replicon containing cells in the control cultures have high luciferase expression in the absence of any inhibitor. The inhibitory activity of the compound was monitored, enabling a dose-response curve for each test compound.
Measurement: EC50 = 0.775 nM (pChEMBL 9.109999656677246)
Descriptors: MW 712.85, ALogP 5.71, HBA 8, HBD 4, PSA 174.64, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C
InChIKey: LCHMHYPWGWYXEL-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Transfection Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager).
Measurement: EC50 = 0.229 nM (pChEMBL 9.640000343322754)
Descriptors: MW 762.91, ALogP 6.86, HBA 8, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO6)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: YMCAVGXTSCNFDE-BBACVFHCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 796.93, ALogP 5.58, HBA 10, HBD 4, PSA 193.1, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(C)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: ZKQIRZBNHQBAND-YYADALCUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt-3 (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 496.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 639.68, ALogP 5.93, HBA 9, HBD 2, PSA 122.33, QED 0.12
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
InChIKey: PKRFQEZVEWMYDS-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in Influenza A virus A/Rheinland-Pfalz/3911/03(H3N2) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 325.41, ALogP 1.43, HBA 4, HBD 4, PSA 111.51, QED 0.42
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): CC/C(=C1\c2ccccc2OCc2cccc(OC)c21)c1cccc(NS(C)(=O)=O)c1
InChIKey: PHIKAOOZNGLKDI-QQTULTPQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.55, ALogP 5.33, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CC/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1
InChIKey: UFZZMZCIWOEUKP-HIXSDJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 0.146 nM (pChEMBL 9.84000015258789)
Descriptors: MW 405.52, ALogP 5.32, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): C/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1
InChIKey: LGTLOCBNEXITRB-XQNSMLJCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 391.49, ALogP 4.93, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3ccccc32)c1
InChIKey: WLMLZKXAEFRSCP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 0.226 nM (pChEMBL 9.649999618530273)
Descriptors: MW 375.49, ALogP 4.75, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)cc3)cc2)[nH]1)C(C)C
InChIKey: JQAPVYUJGNPKDM-OXTACIITSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 823.03, ALogP 7.93, HBA 9, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C(=O)OC(C)(C)C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: VIEYATVGDANFPT-GRZCADDISA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 975.22, ALogP 6.6, HBA 12, HBD 3, PSA 211.87, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCNCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: QJPGPWKEDSKYEI-HEHSXRTMSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 875.1, ALogP 4.95, HBA 11, HBD 4, PSA 194.36, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HOJVSBFCOGVKKL-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 903.16, ALogP 5.69, HBA 11, HBD 3, PSA 185.57, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC3CC3)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LXLBEFCZPYQOGT-JKHTYAJZSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 929.19, ALogP 6.08, HBA 11, HBD 3, PSA 185.57, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCOC)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: JSDRGYGJHPXCRG-PRCZGDHOSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 933.18, ALogP 5.31, HBA 12, HBD 3, PSA 194.8, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCOC(F)(F)F)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: RHOINRMKFHAUBR-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 987.15, ALogP 6.2, HBA 12, HBD 3, PSA 194.8, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCS(C)(=O)=O)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HNPVDMKKTBSQIX-PRCZGDHOSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 981.25, ALogP 4.71, HBA 13, HBD 3, PSA 219.71, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC(F)(F)F)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: FLKZVXPHHVWBHT-UEFLQECUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 957.13, ALogP 6.23, HBA 11, HBD 3, PSA 185.57, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCF)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: DFWKWHMBSYPUBX-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 921.15, ALogP 5.64, HBA 11, HBD 3, PSA 185.57, QED 0.24
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: RAXDAUAQGPMNGN-HEHSXRTMSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 876.09, ALogP 5.38, HBA 11, HBD 3, PSA 191.56, QED 0.27
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCNC1CCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: WMCGMZIYWBASPZ-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 903.16, ALogP 5.73, HBA 11, HBD 4, PSA 194.36, QED 0.14
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCNC1CC(F)(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: CACPLCPGCAXTSF-UTEJEFIYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 939.14, ALogP 5.98, HBA 11, HBD 4, PSA 194.36, QED 0.14
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CC(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LDQLVMJOLFWNSH-UEFLQECUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 907.12, ALogP 5.25, HBA 11, HBD 3, PSA 185.57, QED 0.19
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CC(F)(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: ZXNOXPQYTKIPIH-GCFYMPQISA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 925.11, ALogP 5.54, HBA 11, HBD 3, PSA 185.57, QED 0.18
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: PLXZPANQGYHHNJ-ZJYDXQDKSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 919.15, ALogP 4.92, HBA 12, HBD 3, PSA 194.8, QED 0.19
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CCN(C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: DGBKIENLAAGAIB-GMEWQFOQSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 932.2, ALogP 4.84, HBA 12, HBD 3, PSA 188.81, QED 0.19
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: BQXGLEULMMMZCS-UEFLQECUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 889.13, ALogP 5.3, HBA 11, HBD 3, PSA 185.57, QED 0.28
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
InChIKey: RLMHLVYKLURACD-CHRYWTOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 567.77, ALogP 4.75, HBA 6, HBD 5, PSA 115.17, QED 0.25
Compound (SMILES): COC(C)(C)/C=C/C[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
InChIKey: TXDUYXUPRRYHRW-MYFCUFBASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.65, ALogP 6.55, HBA 2, HBD 2, PSA 45.25, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIKey: ZOEBHIRPMYPPES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 448.56, ALogP 4.27, HBA 6, HBD 0, PSA 55.15, QED 0.38
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: ONMWMTXOTQHHNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 476.55, ALogP 5.6, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): O=c1oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: IYWYFYIMWVPDMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 188.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.52, ALogP 5.21, HBA 6, HBD 0, PSA 68.71, QED 0.29
Compound (SMILES): Cc1c(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: MOCKMRLKGXHIFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 490.58, ALogP 5.91, HBA 6, HBD 0, PSA 68.71, QED 0.24
Compound (SMILES): O=c1oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: ZPSMXADKWDNPGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 510.99, ALogP 6.25, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): Cc1cccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3CCOCC3)n2)c1
InChIKey: HRSSHYIDTWHWST-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 441.52, ALogP 2.15, HBA 9, HBD 3, PSA 135.36, QED 0.53
Compound (SMILES): Nc1nc(N)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OFNKDAXHWKEIEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 281.3, ALogP -0.57, HBA 8, HBD 4, PSA 162.9, QED 0.58
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(NC(C)(C)C)n1
InChIKey: UDCQLEBCQGHERP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 393.52, ALogP 2.68, HBA 8, HBD 4, PSA 134.92, QED 0.61
Compound (SMILES): CN(CCO)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(C)CCO)n1
InChIKey: BVBTVNPNAGVPBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2365 nM (pChEMBL 5.630000114440918)
Descriptors: MW 397.46, ALogP -0.88, HBA 10, HBD 4, PSA 157.8, QED 0.42
Compound (SMILES): NCCCNc1nc(NCCCN)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HJIJLILNIAUPQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 395.49, ALogP -0.22, HBA 10, HBD 6, PSA 186.96, QED 0.28
Compound (SMILES): Nc1cccnc1Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FOQMMQGYNDRZCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 264.31, ALogP 1.05, HBA 5, HBD 3, PSA 111.1, QED 0.77
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)n1
InChIKey: VJCAKQCWQIXXDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 280.31, ALogP 0.03, HBA 7, HBD 4, PSA 150.01, QED 0.62
Compound (SMILES): COc1ccc(Nc2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: CCOUVDYQQUMJSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 280.31, ALogP 0.88, HBA 6, HBD 2, PSA 107.2, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccccc3)n2)cc1
InChIKey: VGEOKMJZNOMHTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 376.83, ALogP 2.66, HBA 7, HBD 3, PSA 122.89, QED 0.62
Compound (SMILES): Cc1cccc(Nc2nc(Cl)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: VBOVAJFRUPXPBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 390.86, ALogP 2.97, HBA 7, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CN(CCO)c1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QGLYZVPVNSVRDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 358.81, ALogP 0.34, HBA 8, HBD 3, PSA 134.33, QED 0.67
Compound (SMILES): NCCCNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: XUGKABKKOCZJFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 357.83, ALogP 0.68, HBA 8, HBD 4, PSA 148.91, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIKey: KUYCBWOAHOSSKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 429.26, ALogP 3.45, HBA 7, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): Cn1c(-c2c[nH]nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: JGMBDYVHJQPCAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.33, ALogP 3.07, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cn1c(-c2cn(CCO)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: SCFAXAIGJNYTQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.38, ALogP 2.54, HBA 7, HBD 1, PSA 81.65, QED 0.59
Compound (SMILES): CCOP(=O)(CCn1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)n2C)nn1)OCC
InChIKey: GXZIHMSRYZODGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.47, ALogP 4.81, HBA 9, HBD 0, PSA 96.95, QED 0.3
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(N)ccn23)n1)c1ccccc1
InChIKey: VIZCCOPDAKHRKH-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.47, ALogP 4.75, HBA 7, HBD 2, PSA 94.02, QED 0.42
Compound (SMILES): Cn1c(-c2cn(-c3cccc(C(=O)O)c3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: AWDXPJVBIPFUMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): Cn1c(-c2cn(CCP(=O)([O-])[O-])nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1.[Na+].[Na+]
InChIKey: KTAAEGBHFHOMIG-UHFFFAOYSA-L
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.36, ALogP 2.72, HBA 7, HBD 2, PSA 118.95, QED 0.45
Compound (SMILES): Cl.Cn1c(-c2cn([C@H]3CCNC[C@@H]3F)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: HCPVVGFCXFZSCV-QQTWVUFVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.46, ALogP 3.42, HBA 7, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): Cn1c(-c2cn(-c3ccc(C(=O)O)cc3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: PSOABNHNKXPGIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@H]2C[C@@H]12
InChIKey: GWVIOFUJTJGECV-ZWKOTPCHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@@H]2C[C@H]12
InChIKey: GWVIOFUJTJGECV-MSOLQXFVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: GDSKPIAEYNJODX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using atorvastatin as substrate preincubated for 7 mins followed by NADPH addition and measured by LC-MS/MS analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 554.38
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C(F)(F)F)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: MSRFVAYVUUHQCN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 603.53, ALogP 5.14, HBA 8, HBD 2, PSA 129.2, QED 0.26
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1
InChIKey: WXXOCGISBCTWPW-UHFFFAOYSA-N
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed as stimulation of electrically-induced response
Measurement: EC50 = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: SBONEZDXYPUBMG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 498.67, ALogP 3.14, HBA 5, HBD 0, PSA 68.2, QED 0.18
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: IEQWLCPCYRLINB-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 512.7, ALogP 3.53, HBA 5, HBD 0, PSA 68.2, QED 0.17
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: OHRQLLDJJMTURM-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 526.72, ALogP 3.92, HBA 5, HBD 0, PSA 68.2, QED 0.15
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+]1(C)CCC(N2C(=O)c3ccccc3C2=O)CC1.[Br-].[Br-]
InChIKey: VSVJLOGYLZVLIF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 510.68, ALogP 3.28, HBA 5, HBD 0, PSA 68.2, QED 0.21
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+]1(C)CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1.[Br-].[Br-]
InChIKey: KVUWPZMKOMGJMN-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 560.74, ALogP 4.44, HBA 5, HBD 0, PSA 68.2, QED 0.19
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: VDABXKVHAPGDRV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 343.39, ALogP 0.57, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: JNNRPCIJBHGVIT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 371.44, ALogP 1.35, HBA 7, HBD 1, PSA 85.15, QED 0.68
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCC4CCNCC4)cc3)nc2n(C)c1=O
InChIKey: ZHRIQRKXGCFORG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 383.45, ALogP 1.4, HBA 7, HBD 2, PSA 93.94, QED 0.69
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2n(C)c1=O
InChIKey: QQERHYWYFSZMNG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 385.42, ALogP 0.34, HBA 8, HBD 1, PSA 94.38, QED 0.68
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2n(C)c1=O
InChIKey: GYXMFVFGWSOGMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 369.43, ALogP 1.1, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCCCl)cc3)nc2n(C)c1=O
InChIKey: NBCQZHKADYYRMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 348.79, ALogP 1.64, HBA 6, HBD 1, PSA 81.91, QED 0.56
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OC4CCCC4)cc3)nc2n(C)c1=O
InChIKey: KSHWOQGMYQMWSO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 340.38, ALogP 1.95, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCCn4ccnc4)cc3)nc2n(C)c1=O
InChIKey: DZIHDYAPFJXGGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 380.41, ALogP 1.29, HBA 8, HBD 1, PSA 99.73, QED 0.51
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCCN4CCN(Cc5ccccc5Cl)CC4)cc3)nc2n(C)c1=O
InChIKey: ACDUFNNGCHAONI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 523.04, ALogP 2.87, HBA 8, HBD 1, PSA 88.39, QED 0.36
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCCl)cc3)nc2n(C)c1=O
InChIKey: HODQAQNPTXQBAB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 362.82, ALogP 1.56, HBA 6, HBD 1, PSA 81.91, QED 0.53
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCN4CCOCC4)cc3)nc2n(C)c1=O
InChIKey: QQSAYTSIIIDHAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 0.65, HBA 8, HBD 1, PSA 94.38, QED 0.57
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCn4ccnc4)cc3)nc2n(C)c1=O
InChIKey: NPCCNYZXDGBVJL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 394.44, ALogP 1.22, HBA 8, HBD 1, PSA 99.73, QED 0.48
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCN4CCC5(CC4)OCCO5)cc3)nc2n(C)c1=O
InChIKey: WHJCTOCJGOSTSO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 8.09 nM (pChEMBL 8.09000015258789)
Descriptors: MW 469.54, ALogP 1.16, HBA 9, HBD 1, PSA 103.61, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SOBXFHOGOUIEGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.49, ALogP 0.89, HBA 7, HBD 3, PSA 153.93, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIKey: SAWSHORGPDYRIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 371.45, ALogP 1.95, HBA 7, HBD 1, PSA 103.23, QED 0.76
Compound (SMILES): Cc1ccc(C2=Nn3c(nnc3-c3ccc(S(N)(=O)=O)cc3)SC2)cc1
InChIKey: CJYRWDLBYJRULF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.47, ALogP 2.26, HBA 7, HBD 1, PSA 103.23, QED 0.74
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccc(S(N)(=O)=O)cc3)SC2)cc1
InChIKey: FMJACHMXQIMJIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 401.47, ALogP 1.96, HBA 8, HBD 1, PSA 112.46, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(F)cc2)CS3)cc1
InChIKey: HRZLDPJTPDBJEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 389.44, ALogP 2.09, HBA 7, HBD 1, PSA 103.23, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1
InChIKey: RTYDATAEPUGZKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 405.89, ALogP 2.6, HBA 7, HBD 1, PSA 103.23, QED 0.72