lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: AWXLOHJUUYWTKE-LVZFUZTISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 477.01, ALogP 5.2, HBA 5, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: PSOGAWHFIYVNRZ-XDJHFCHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 448.95, ALogP 3.82, HBA 5, HBD 1, PSA 67.23, QED 0.64
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: NCGYVVOFFRIIKN-CAPFRKAQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 462.98, ALogP 4.21, HBA 5, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: CEKRPIFFZAROMV-CAPFRKAQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 462.98, ALogP 4.21, HBA 5, HBD 1, PSA 67.23, QED 0.62
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: LICIIBRYGLAGDN-HEHNFIMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 477.01, ALogP 4.6, HBA 5, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): CN(C)CCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: KKNNIFIADQSFMQ-GHRIWEEISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.92, ALogP 3.29, HBA 5, HBD 1, PSA 67.23, QED 0.68
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: LUSPDWONACCXEQ-NBVRZTHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.94, ALogP 3.68, HBA 5, HBD 1, PSA 67.23, QED 0.6
Compound (SMILES): CN(C)CCNC(=O)c1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: JHZXMBYVFUBTGO-NBVRZTHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 436.94, ALogP 3.68, HBA 5, HBD 1, PSA 67.23, QED 0.66
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: NMRYLUNXMFNUHV-XDJHFCHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 450.97, ALogP 4.07, HBA 5, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): CN(C)c1n/c(=N/Cc2ccco2)ss1
InChIKey: IIINLXGWSVXPIL-NTMALXAHSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of StrepTag-tagged human SARM1 TIR (561 to 724 residues) expressed in NRK1-HEK293T cells assessed as reduction in NADase activity by measuring NAD depletion pre-incubated up to 120 mins before NAD+ addition and further incubated for 60 mins by HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 241.34, ALogP 1.96, HBA 6, HBD 0, PSA 41.63, QED 0.77
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)ccc12
InChIKey: SNXAXOIRGVVISE-FDEKBVFPSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investigated. CSP analysis was carried out on the 40 kDa complex of 15N-labeled full length precursor SUMO-1-GGHSTV (SUMO-1-FL) with unlabeled SENP1-C603S. An equimolar amount of SPI-01 was added to the 1:1 enzyme-substrate complex. The only observed CSP on the 15N-labeled precursor SUMO-1-FL was on the C-terminal residues S99 and V101 (FIGS. 7 and 8) (Song et al., PNAS 101:14373-8 (2004)). This result indicates that SPI-01 binds the enzyme-substrate complex at the interface between SENP and the C-terminal tails of precursor SUMO-FL. X-ray crystal structures showed that the C-terminal tail of precursor SUMO sits in and projects out of the catalytic tunnel of SENPs (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006)). In the case of SENP1, the region that interacts with the projected C-terminus is predominantly acidic and favors the C-terminus of SUMO-1, which is polar and positively charged, over that of SUMO-2, whose C-terminus is mainly hydrophobic (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006); and Shen et al., The Biochemical Journal 397:279-88 (2006)).
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 838.88, ALogP 7.15, HBA 14, HBD 6, PSA 318.96, QED 0.03
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: AZRVSANIIWCDJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 458.49, ALogP 3.35, HBA 6, HBD 0, PSA 67.15, QED 0.57
Compound (SMILES): O=C(O)c1cc2cccc(O)c2cc1O
InChIKey: YELLAPKUWRTITI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of GluN2C receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 204.18, ALogP 1.95, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CCCn1c2ccc(Nc3ncc(CC)cn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: NYZJRFCPAIKBKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 491.6, ALogP 5.04, HBA 7, HBD 2, PSA 89.66, QED 0.36
Compound (SMILES): CC(C)n1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: NOLVXPFFXLMLIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.55, ALogP 4.65, HBA 7, HBD 2, PSA 89.66, QED 0.41
Compound (SMILES): CCCn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WYSZBXFHTCNTGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.55, ALogP 4.48, HBA 7, HBD 2, PSA 89.66, QED 0.41
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of adenosine A2A receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CCc1cnc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)nc1
InChIKey: SIELZVAKQDCXMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.63, ALogP 5.29, HBA 7, HBD 2, PSA 89.66, QED 0.34
Compound (SMILES): c1ccc(-c2nc3c(CN4CCCCC4)cccc3[nH]2)cc1
InChIKey: JUEPWZSXQYFPDF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 291.4, ALogP 4.22, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCC1
InChIKey: HQXPCHZUQMTZKU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.36, ALogP 3.96, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): CCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIKey: OENRDPZAKUHRRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.51, ALogP 3.34, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIKey: VMWBKOHAYXYOPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in HEK293 cells co-expressing chimeric Gaq/o protein by FLIPR assay by FLIPR assay
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 388.53, ALogP 3.73, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIKey: YYIXFVUXOLEZEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.53, ALogP 2.96, HBA 5, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): O=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2)N1CC(F)(F)C1
InChIKey: QBAHXZGQJNUJOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells co-expressing chimeric Gaq/o protein by FLIPR assay
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 422.5, ALogP 3.68, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2)N1CCOCC1
InChIKey: MARHTPKNYNUSKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.54, ALogP 3.06, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2
InChIKey: TZRPPFLLPYYBGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 386.56, ALogP 4.53, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCN(C)C2
InChIKey: ORBXXIQKZFKULT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 401.58, ALogP 3.64, HBA 4, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc2c1CCOC2
InChIKey: AGYKJMUYQFTAJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells co-expressing chimeric Gaq/o protein by FLIPR assay
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 364.51, ALogP 3.58, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C2CC3CCC2C3)sc2c1CCOC2
InChIKey: KJXQJKGIDTXDBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 362.5, ALogP 3.34, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCOC2
InChIKey: SAWOOBBZRYRBER-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells co-expressing chimeric Gaq/o protein by FLIPR assay
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 402.56, ALogP 4.12, HBA 4, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)O2)C3)sc2c1CCOC2
InChIKey: KOMAIRDUAOWCFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 404.53, ALogP 3.25, HBA 5, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): CCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2
InChIKey: AYSRJCOIKJXGSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 430.42, ALogP 4.37, HBA 4, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: XUWQIDIEOLBWCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 373.84, ALogP 1.35, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UZGWPPSMIYIVBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.4, ALogP 0.7, HBA 6, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c(=O)c1Cc1ccccc1
InChIKey: KUJUNUXUVLQKLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 463.97, ALogP 2.94, HBA 6, HBD 2, PSA 122.98, QED 0.32
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)[nH]c(=O)c1Cc1ccccc1
InChIKey: QHKMGYYZEXPPKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 429.52, ALogP 2.29, HBA 6, HBD 2, PSA 122.98, QED 0.34
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: DTXFWJQCFZMMTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 401.9, ALogP 2, HBA 6, HBD 2, PSA 122.98, QED 0.42
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: TYSAHLPIIJSSAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.45, ALogP 1.34, HBA 6, HBD 2, PSA 122.98, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: RKXYDIJRXKLZIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 415.92, ALogP 2.34, HBA 6, HBD 2, PSA 122.98, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c1=O
InChIKey: DHFHJGJVDFDGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.88, ALogP 1.22, HBA 8, HBD 2, PSA 149.28, QED 0.29
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: VQHZKXBRQPNMEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 397.43, ALogP 0.57, HBA 8, HBD 2, PSA 149.28, QED 0.3
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: GMUOUKSISIODEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 371.87, ALogP 2.37, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HSMLEDGQPDVPFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 337.43, ALogP 1.72, HBA 6, HBD 1, PSA 103.01, QED 0.51
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: SAVHXXXMJJLUJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 371.87, ALogP 2.31, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: YDVRPVACILZJFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.43, ALogP 1.66, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: QPDPLVXCWWSXFN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 485.03, ALogP 3.6, HBA 6, HBD 1, PSA 81.67, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2nc(NCc3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: CTNRCYKVGGRNOG-UHFFFAOYSA-N
Target: P2X2/P2X3 receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X2/3 expressed in HEK-293 cells assessed as inhibition of the intracellular calcium increase after 30 to 40 mins by FLIPR assay
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 459.55, ALogP 2.67, HBA 7, HBD 1, PSA 94.56, QED 0.63
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: SOJYJLVMBOFVRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.9, ALogP 2.7, HBA 6, HBD 1, PSA 103.01, QED 0.45
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: FNXYUPQYAIGNRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.45, ALogP 2.05, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: BSHBCNATGITOOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.93, ALogP 3.1, HBA 6, HBD 1, PSA 103.01, QED 0.42
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: CLDNCMHZQXFDJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.48, ALogP 2.44, HBA 6, HBD 1, PSA 103.01, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ccccc2)ccc1Cl
InChIKey: YITQEZBTMWRRQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 341.84, ALogP 2.96, HBA 4, HBD 1, PSA 77.23, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ccccc2)cc1
InChIKey: PCPCFQQVMJBHMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 307.4, ALogP 2.31, HBA 4, HBD 1, PSA 77.23, QED 0.68
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)ccc12
InChIKey: SNXAXOIRGVVISE-FDEKBVFPSA-N
Target: Sentrin-specific protease 1/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63165
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 838.88, ALogP 7.15, HBA 14, HBD 6, PSA 318.96, QED 0.03
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: AZRVSANIIWCDJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 458.49, ALogP 3.35, HBA 6, HBD 0, PSA 67.15, QED 0.57
Compound (SMILES): O=C(O)c1cc2cccc(O)c2cc1O
InChIKey: YELLAPKUWRTITI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of GluN2B receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 204.18, ALogP 1.95, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human TRK-B using ATP as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): c1ccc(-c2nc3c(CN4CCCCC4)cccc3[nH]2)cc1
InChIKey: JUEPWZSXQYFPDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.4, ALogP 4.22, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCC1
InChIKey: HQXPCHZUQMTZKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.36, ALogP 3.96, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIKey: VMWBKOHAYXYOPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells co-expressing chimeric Gaq/o protein by FLIPR assay
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 388.53, ALogP 3.73, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2)N1CC(F)(F)C1
InChIKey: QBAHXZGQJNUJOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 422.5, ALogP 3.68, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2)N1CCOCC1
InChIKey: MARHTPKNYNUSKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 416.54, ALogP 3.06, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2
InChIKey: TZRPPFLLPYYBGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 386.56, ALogP 4.53, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCN(C)C2
InChIKey: ORBXXIQKZFKULT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.58, ALogP 3.64, HBA 4, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc2c1CCOC2
InChIKey: AGYKJMUYQFTAJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 364.51, ALogP 3.58, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCOC2
InChIKey: SAWOOBBZRYRBER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 402.56, ALogP 4.12, HBA 4, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: XUWQIDIEOLBWCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.84, ALogP 1.35, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UZGWPPSMIYIVBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 339.4, ALogP 0.7, HBA 6, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c(=O)c1Cc1ccccc1
InChIKey: KUJUNUXUVLQKLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 463.97, ALogP 2.94, HBA 6, HBD 2, PSA 122.98, QED 0.32
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)[nH]c(=O)c1Cc1ccccc1
InChIKey: QHKMGYYZEXPPKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.52, ALogP 2.29, HBA 6, HBD 2, PSA 122.98, QED 0.34
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: DTXFWJQCFZMMTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 401.9, ALogP 2, HBA 6, HBD 2, PSA 122.98, QED 0.42
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: TYSAHLPIIJSSAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.45, ALogP 1.34, HBA 6, HBD 2, PSA 122.98, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: RKXYDIJRXKLZIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.92, ALogP 2.34, HBA 6, HBD 2, PSA 122.98, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c1=O
InChIKey: DHFHJGJVDFDGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.88, ALogP 1.22, HBA 8, HBD 2, PSA 149.28, QED 0.29
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: VQHZKXBRQPNMEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.43, ALogP 0.57, HBA 8, HBD 2, PSA 149.28, QED 0.3
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: GMUOUKSISIODEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 371.87, ALogP 2.37, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HSMLEDGQPDVPFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.43, ALogP 1.72, HBA 6, HBD 1, PSA 103.01, QED 0.51
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: SAVHXXXMJJLUJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 371.87, ALogP 2.31, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: YDVRPVACILZJFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 337.43, ALogP 1.66, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: QPDPLVXCWWSXFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.03, ALogP 3.6, HBA 6, HBD 1, PSA 81.67, QED 0.67
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: SOJYJLVMBOFVRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.9, ALogP 2.7, HBA 6, HBD 1, PSA 103.01, QED 0.45
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: FNXYUPQYAIGNRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 351.45, ALogP 2.05, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: BSHBCNATGITOOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.93, ALogP 3.1, HBA 6, HBD 1, PSA 103.01, QED 0.42
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: CLDNCMHZQXFDJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 365.48, ALogP 2.44, HBA 6, HBD 1, PSA 103.01, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ccccc2)ccc1Cl
InChIKey: YITQEZBTMWRRQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.84, ALogP 2.96, HBA 4, HBD 1, PSA 77.23, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ccccc2)cc1
InChIKey: PCPCFQQVMJBHMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.4, ALogP 2.31, HBA 4, HBD 1, PSA 77.23, QED 0.68
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)ccc12
InChIKey: SNXAXOIRGVVISE-FDEKBVFPSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63165
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 838.88, ALogP 7.15, HBA 14, HBD 6, PSA 318.96, QED 0.03
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: AZRVSANIIWCDJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 458.49, ALogP 3.35, HBA 6, HBD 0, PSA 67.15, QED 0.57
Compound (SMILES): O=C(O)c1cc2cccc(O)c2cc1O
InChIKey: YELLAPKUWRTITI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of GluN2A receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 204.18, ALogP 1.95, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRK-A using ATP as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): c1ccc(-c2nc3c(CN4CCCCC4)cccc3[nH]2)cc1
InChIKey: JUEPWZSXQYFPDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.4, ALogP 4.22, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCC1
InChIKey: HQXPCHZUQMTZKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.36, ALogP 3.96, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIKey: VMWBKOHAYXYOPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.53, ALogP 3.73, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2)N1CC(F)(F)C1
InChIKey: QBAHXZGQJNUJOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.5, ALogP 3.68, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2
InChIKey: TZRPPFLLPYYBGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 386.56, ALogP 4.53, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc2c1CCOC2
InChIKey: AGYKJMUYQFTAJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.51, ALogP 3.58, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCOC2
InChIKey: SAWOOBBZRYRBER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.56, ALogP 4.12, HBA 4, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: XUWQIDIEOLBWCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.84, ALogP 1.35, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UZGWPPSMIYIVBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.4, ALogP 0.7, HBA 6, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c(=O)c1Cc1ccccc1
InChIKey: KUJUNUXUVLQKLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.97, ALogP 2.94, HBA 6, HBD 2, PSA 122.98, QED 0.32
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)[nH]c(=O)c1Cc1ccccc1
InChIKey: QHKMGYYZEXPPKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 429.52, ALogP 2.29, HBA 6, HBD 2, PSA 122.98, QED 0.34
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: DTXFWJQCFZMMTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.9, ALogP 2, HBA 6, HBD 2, PSA 122.98, QED 0.42
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: TYSAHLPIIJSSAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.45, ALogP 1.34, HBA 6, HBD 2, PSA 122.98, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: RKXYDIJRXKLZIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay
Measurement: Kd = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 415.92, ALogP 2.34, HBA 6, HBD 2, PSA 122.98, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46