lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIKey: CQQYSYQQCITAPY-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 385.32, ALogP 2.31, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccccc32)c1
InChIKey: GBQPIFXTSIPGHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 301.33, ALogP 1.41, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(F)cc32)c1
InChIKey: AIOQJXVVPPNIFV-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.32, ALogP 1.55, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)c1
InChIKey: RQDVODJHIRKKFP-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 335.77, ALogP 2.06, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)c1
InChIKey: VHMRTDMHGBJAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.32, ALogP 2.31, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1
InChIKey: RLXJPHKQQNQNJH-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 346.32, ALogP 1.32, HBA 6, HBD 2, PSA 144.76, QED 0.64
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: NYAFQWXPHNYXPC-VKAVYKQESA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 315.35, ALogP 1.43, HBA 4, HBD 1, PSA 92.83, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: KKVKSERGDMUXRC-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.35, ALogP 1.72, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): Oc1nc(Oc2cnn(CCN3CCOCC3)c2)nc2cnccc12
InChIKey: GHYRIRPRPLDPMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 342.36, ALogP 1.05, HBA 9, HBD 1, PSA 98.42, QED 0.73
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](n2cc(Oc3nc(O)c4ccncc4n3)cn2)C1
InChIKey: DQKJPEFRHKBNRV-NSHDSACASA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 390.43, ALogP 1.32, HBA 9, HBD 1, PSA 123.33, QED 0.69
Compound (SMILES): Oc1nc(Oc2cnn([C@@H]3CCCN(Cc4ccccc4)C3)c2)nc2cnccc12
InChIKey: CCZFELUQXWMJLX-QGZVFWFLSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant N-terminal FLAG-tagged Tev-KDM4C (1 to 366 residues) (unknown origin) using K3K9me3 as substrate preincubated for 10 mins followed by substrate addition by rapid fire demethylase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 402.46, ALogP 3.56, HBA 8, HBD 1, PSA 89.19, QED 0.55
Compound (SMILES): N#Cc1cnn2c(=O)c3c([nH]c12)CCCC3
InChIKey: XTTNXYOVGZYVFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His6-tagged KDM4C (350 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using H3K9me3 (1 to 21 residues) as substrate incubated for 10 mins measured after 45 mins by mass spectrometric analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 214.23, ALogP 0.77, HBA 4, HBD 1, PSA 73.95, QED 0.7
Compound (SMILES): CCc1c(C)nc2c(C#N)cnn2c1OC
InChIKey: NIROIUUITQXVHP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His6-tagged KDM4C (350 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using H3K9me3 (1 to 21 residues) as substrate incubated for 10 mins measured after 45 mins by mass spectrometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 216.24, ALogP 1.48, HBA 5, HBD 0, PSA 63.21, QED 0.76
Compound (SMILES): CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: KRXWJZIHQRIGSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 324.39, ALogP 2.64, HBA 6, HBD 1, PSA 91.77, QED 0.78
Compound (SMILES): CC(C)Cn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1
InChIKey: NVCPEMIYZIDHEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in human PC9 cells assessed as reduction in demethylation of H3K4me3 after 120 hrs by AlphaLisa assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 324.39, ALogP 2.54, HBA 6, HBD 1, PSA 91.77, QED 0.8
Compound (SMILES): CCN(CC)CCCCNCc1cc(C=O)ccn1
InChIKey: NHIASYVLWXWKDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of recombinant KDM3B (842 to 1761 residues) (unknown origin) expressed in baculovirus infected sf9 cells using biotin-H3K9me as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 263.38, ALogP 2.11, HBA 4, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1
InChIKey: NEJVXTLMGJPXNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of recombinant KDM3B (842 to 1761 residues) (unknown origin) expressed in baculovirus infected sf9 cells using biotin-H3K9me as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 389.42, ALogP 0.76, HBA 5, HBD 2, PSA 77.57, QED 0.62
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.38, ALogP 0.28, HBA 5, HBD 2, PSA 85.77, QED 0.68
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)OC)ccn1
InChIKey: GJWPNPLANZERGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (1 to 809 residues) (unknown origin) expressed in Escherichia coli using biotin-H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 322.41, ALogP 0.37, HBA 6, HBD 1, PSA 74.77, QED 0.66
Compound (SMILES): CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
InChIKey: WCILOMUUNVPIKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphascreen assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.44, ALogP 0.76, HBA 6, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): O=C(O)c1ccnc(CNCc2nccn2C/C=C/c2ccccc2)c1
InChIKey: KTXRFMCORGKUII-QPJJXVBHSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (919 to 1401 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 348.41, ALogP 2.98, HBA 5, HBD 2, PSA 80.04, QED 0.65
Compound (SMILES): O=C(O)c1cnnc(CNCC(=O)N2CCCCC2)c1
InChIKey: ROLOXANLBFDXOZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (919 to 1401 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 278.31, ALogP 0.28, HBA 5, HBD 2, PSA 95.42, QED 0.8
Compound (SMILES): CCN1CCC[C@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: SESICOAOPDFZFN-GFCCVEGCSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (919 to 1401 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 291.35, ALogP 1.13, HBA 4, HBD 2, PSA 82.53, QED 0.82
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): O=C(N[C@@H](CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIKey: KYDFMNLSOYZOTR-XFCANUNOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using MAO substrate incubated for 1 hr by MAO-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.15, ALogP 6.74, HBA 3, HBD 3, PSA 70.23, QED 0.16
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)COc3ccc(C(=O)O)cc3)ccc21
InChIKey: ZEBPEUMIMQCCQD-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition Assay: Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percent activity remaining in the presence of the inhibitor in comparison to the solvent only control was quantified.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 366.46, ALogP 5, HBA 3, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)COc3ccc(C(=O)O)cc3)ccc21
InChIKey: UKOIJXMXVPKISB-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition Assay: Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percent activity remaining in the presence of the inhibitor in comparison to the solvent only control was quantified.
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 368.47, ALogP 4.85, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(/C=C/C(=O)O)cc4)OCCO3)ccc21
InChIKey: DFTYJVMZQNRUIU-KPKJPENVSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.52, ALogP 5.38, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)SCCS3)ccc21
InChIKey: HOUMKQOYHWVXDO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 440.67, ALogP 6.73, HBA 3, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N1CCN(C)CC1)C2(C)C
InChIKey: HRJNXIYDEXHXQM-PNFNHJRFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 626.23, ALogP 5.64, HBA 10, HBD 2, PSA 112.05, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N)C2(C)C
InChIKey: WMLFTPJTSQTLNL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 530.09, ALogP 5.36, HBA 8, HBD 3, PSA 119.23, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2C
InChIKey: BPVJQFHJSHSVCL-SDXDJHTJSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 329.38, ALogP 1.74, HBA 4, HBD 1, PSA 92.83, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIKey: XMQBOAWMBGORTI-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 319.32, ALogP 1.55, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc21
InChIKey: BHTGILRQQGLDTH-JXAWBTAJSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.34, ALogP 1.57, HBA 4, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: SIBLIOXEJPMNIR-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 335.77, ALogP 2.06, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: YFJSMGRSYXMILP-JXAWBTAJSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 349.8, ALogP 2.08, HBA 4, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: KTVOFKWADZCVBB-JXAWBTAJSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 394.25, ALogP 2.19, HBA 4, HBD 1, PSA 92.83, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1
InChIKey: UHYFAOQEGGHJEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 385.32, ALogP 2.31, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc([N+](=O)[O-])ccc21
InChIKey: YUTOWHVJOWFFPO-VKAVYKQESA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 360.35, ALogP 1.34, HBA 6, HBD 1, PSA 135.97, QED 0.65
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C=C1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: RGKMKULXFZOUPF-XRGYSQAUSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 468.72, ALogP 7.53, HBA 3, HBD 0, PSA 43.37, QED 0.29
Compound (SMILES): CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC6(OCCO6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1
InChIKey: SXYLITRDEAEYTJ-GJZVSPAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TC-PTP expressed in Escherichia coli TB1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.77, ALogP 7.52, HBA 3, HBD 1, PSA 38.69, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: MHXXAZLCVMJKPJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 398.51, ALogP 4.97, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CC(c1ccccc1)N1C(=O)c2ccccc2C1C(=O)NCc1ccccc1
InChIKey: PULWYSDHOXHDQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 370.45, ALogP 4.26, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CCCCNC(=O)C1c2ccccc2C(=O)N1CC(C)c1ccc(Cl)cc1
InChIKey: WUKUWTPQBFXVJN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 384.91, ALogP 4.56, HBA 2, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): CC(c1ccccc1)N1C(=O)c2ccccc2C1C(=O)NC(C)(C)CO
InChIKey: GBVNBSORGOMGLF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 352.43, ALogP 2.83, HBA 3, HBD 2, PSA 69.64, QED 0.87
Compound (SMILES): Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: FZIZRJKMCCBMMF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by Rb-flux assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 428.53, ALogP 4.98, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccc(O)cc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: YJBHWEFKIXILMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.51, ALogP 4.67, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Cc1c(NS(C)(=O)=O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: DXLNCZJJJPCMPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 505.64, ALogP 4.65, HBA 4, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccc(NS(C)(=O)=O)cc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: HCECWVJFGDUUDI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 491.61, ALogP 4.34, HBA 4, HBD 2, PSA 95.58, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)C1c2c(O)cccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: DMHZIQWWOAXLEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.51, ALogP 4.67, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): COc1ccc2c(c1C)C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: BGAAUQZBXZNYPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 442.56, ALogP 5.28, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Cc1c(OCF)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: FZGJOIKIFOITRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 460.55, ALogP 5.58, HBA 3, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)C1c2cc(C#N)ccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: CKPSFHSLLIJEQN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 423.52, ALogP 4.84, HBA 3, HBD 1, PSA 73.2, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1-c1ccccc1
InChIKey: FQQHMRSWVZMRCH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 416.5, ALogP 5.1, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1cc(F)ccc1-c1ccc(F)cc1
InChIKey: ZEQKKCUEFGOOCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 434.49, ALogP 5.24, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccc(F)c(F)c1
InChIKey: OXHJAOYNMMSIPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 434.49, ALogP 5.24, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1cc(F)ccc1-c1ccccc1
InChIKey: HVNDSMXIHVHCOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 416.5, ALogP 5.1, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1C(=O)NCCCF)c1ccc(Cl)cc1
InChIKey: PLURIBOHSAYLHF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.9, ALogP 4.29, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CCCNC(=O)C1c2ccccc2C(=O)N1CC(C)c1ccc(Cl)cc1
InChIKey: ORTPWEWMSRZRJZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel by QPatch-clamp method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.88, ALogP 4.17, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1
InChIKey: IOMMMLWIABWRKL-WUTDNEBXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method
Measurement: IC50 = 160.6 nM (pChEMBL 6.789999961853027)
Descriptors: MW 495.03, ALogP 4.32, HBA 6, HBD 1, PSA 83.36, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human H358 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.6, ALogP 5.1, HBA 8, HBD 2, PSA 82.62, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: ZXCSIVUQPNAIJY-LCQMPJFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of DTT by peroxidase coupled enzyme assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1098.37
Compound (SMILES): CCCCCCCCOC(=O)c1ccc(O)c2ncccc12
InChIKey: YKHNNZLMYRHIDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) after 24 hrs by alphascreen assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.39, ALogP 4.46, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1
InChIKey: NYKBXXGHEMXSBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (1 to 350 residues) (unknown origin) expressed in Escherichia coli using H3K4me3 as substrate
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 382.46, ALogP 4.97, HBA 3, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1
InChIKey: RAUALYDCIUPMKI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (1 to 350 residues) (unknown origin) expressed in Escherichia coli using H3K4me3 as substrate
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 391.52, ALogP 4.46, HBA 4, HBD 2, PSA 65.46, QED 0.53
Compound (SMILES): O=C(O)c1ccc(O)c2ncc(N3CCCN(CCc4cccc5ccccc45)CC3)cc12
InChIKey: FNBWHWMNQCOYDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (1 to 350 residues) (unknown origin) expressed in Escherichia coli using H3K4me3 as substrate
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 441.53, ALogP 4.55, HBA 5, HBD 2, PSA 76.9, QED 0.47
Compound (SMILES): Cc1ccsc1C(NC(=O)c1ccccc1)c1cc(Cl)c2cccnc2c1O
InChIKey: YNQCLJVWTGPRRD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) preincubated for 15 mins followed by histone substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 408.91, ALogP 5.48, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): NNC(=O)Cc1nnn[nH]1
InChIKey: TWKUAKLZOIABHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of full length human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3 (1 to 21 residues) substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 142.12, ALogP -2.27, HBA 5, HBD 3, PSA 109.58, QED 0.24
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](Cc3ccc(F)cc3)cc2)cc1.[I-]
InChIKey: FGWRXWLVTSXYQR-UHFFFAOYSA-M
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A in human MIAPaCa2 cells assessed as increase in H3K36me2 level after 48 hrs by Hoechst 33258 staining based immunofluorescence assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.43, ALogP 4.4, HBA 1, HBD 0, PSA 7.12, QED 0.63
Compound (SMILES): CCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.[I-]
InChIKey: FDZFSRUEUQDPOK-UHFFFAOYSA-M
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A in human MIAPaCa2 cells assessed as increase in H3K36me2 level after 48 hrs by Hoechst 33258 staining based immunofluorescence assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 309.48, ALogP 4.79, HBA 1, HBD 0, PSA 7.12, QED 0.5
Compound (SMILES): Cc1ccc(N2N=C(C(=O)c3ccccc3)SC23SCC(=O)N3c2ccccc2)cc1
InChIKey: FKGOBFPQRRZPLE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A in human MIA PaCa-2 cells assessed as induction of H3K36me2 measured by immunofluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 445.57, ALogP 5.14, HBA 6, HBD 0, PSA 52.98, QED 0.52
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: KDFKJOFJHSVROC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: KFIJYBXSQREASD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 355.43, ALogP 3.46, HBA 5, HBD 1, PSA 51.16, QED 0.91
Compound (SMILES): CCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: WWLFCQLHCAEMAP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 369.46, ALogP 3.85, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: RZLZELGICQMPFL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.49, ALogP 4.24, HBA 5, HBD 1, PSA 51.16, QED 0.76
Compound (SMILES): CCCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: JKAFEYNVKSARQQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.52, ALogP 4.63, HBA 5, HBD 1, PSA 51.16, QED 0.69
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(OCCCO)c(OC)c3CN1CC2
InChIKey: BTJSYOUOQORWBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.46, ALogP 2.83, HBA 6, HBD 2, PSA 71.39, QED 0.75
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(OCC4CC4)c(OC)c3CN1CC2
InChIKey: NLTDKVOJLVQOQL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.47, ALogP 3.85, HBA 5, HBD 1, PSA 51.16, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)C(C)N(Cc1cccc(O)c1OC)CC2
InChIKey: YNWOXNVJEXAREA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.4, ALogP 3.23, HBA 5, HBD 2, PSA 62.16, QED 0.9
Compound (SMILES): COc1cc(CCN(C)Cc2cccc(O)c2OC)ccc1O
InChIKey: MOZKRTYYLZZUTA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 317.39, ALogP 2.79, HBA 5, HBD 2, PSA 62.16, QED 0.82
Compound (SMILES): CCN(CCc1ccc(O)c(OC)c1)Cc1cccc(O)c1OC
InChIKey: GNLGMKYJFCVWMG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 331.41, ALogP 3.18, HBA 5, HBD 2, PSA 62.16, QED 0.78
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: BFRXPUWFFUXTML-QQAODYGRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 645.93, ALogP 8.58, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nn(C3CCOCC3)cc2C(N)=O)cc1
InChIKey: GUZHLPAZMODXTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.43, ALogP 1.48, HBA 7, HBD 2, PSA 116.31, QED 0.83
Compound (SMILES): O=c1[nH]ccc(NC2CCOCC2)c1-c1nc2ccccc2[nH]1
InChIKey: HBRHDDZHTWVOFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 310.36, ALogP 2.51, HBA 4, HBD 3, PSA 82.8, QED 0.69
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: JLWGOAGEDWMEBT-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.4, ALogP 2.6, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): O=C(O)c1noc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1-c1ccc(Cl)cc1
InChIKey: OSWHSXTWGWGULU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human PMNL cells assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated with enzyme for 15 mins followed by Ca2+ ionophore-A23187 and measured after 10 mins by HPLC analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.89, ALogP 6.49, HBA 5, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): C[Si](C)(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: JZXRTEHVZGXFDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgamma transfected in HEK293 cells after 24 hrs by beta galactosidase luciferase reporter gene assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 389.47
Compound (SMILES): COC(=O)C1CCc2[nH]c(-c3c(N[C@H]4CC[C@@H](N)CC4)cc[nH]c3=O)nc2C1
InChIKey: RVCXRGXRWJRHPL-YHWZYXNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.47, ALogP 1.72, HBA 6, HBD 4, PSA 125.89, QED 0.59
Compound (SMILES): C[C@H](c1ccccc1)N1CCC[C@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VROYSACMKZBUDU-CRAIPNDOSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of human KDM2B preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 367.45, ALogP 2.87, HBA 4, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1)N1CCC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VROYSACMKZBUDU-QAPCUYQASA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of human KDM2B preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 367.45, ALogP 2.87, HBA 4, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1)N1CC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: PBHPFRYXXULYJJ-PBHICJAKSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of human KDM2B preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 353.42, ALogP 2.48, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): CCN1CCC(CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: VXOXBJAXVLZQSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 277.32, ALogP 0.74, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): Cc1cn2c(n1)CCN(Cc1cc(C(=O)O)ccn1)CC2
InChIKey: WFMDBDXXUSMLTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 286.33, ALogP 1.34, HBA 5, HBD 1, PSA 71.25, QED 0.92
Compound (SMILES): COc1ccc([C@@H](C)N2CCC[C@@H](CNCc3cc(C(=O)O)ccn3)C2=O)cc1
InChIKey: KGAMEANJVMHURT-QAPCUYQASA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C preincubated for 10 mins followed by substrate addition by AlphaLISA assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 397.48, ALogP 2.88, HBA 5, HBD 2, PSA 91.76, QED 0.71
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: PBXKOVFJOWCAAC-JGLPLDBMSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to N-terminal His6-tagged human CBX7 (8 to 62) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 839.81, ALogP 1.05, HBA 8, HBD 8, PSA 229.05, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: LGOXKBJUNDKRRI-NAIDRFLWSA-O
Target: Chromobox protein homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P83916
Assay: Binding affinity to N-terminal His6-tagged human CBX1 (20 to 73 residues) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1486.49
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1
InChIKey: OTOUCEKJIQXXLM-DYLHXGEVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 469.59, ALogP 4.5, HBA 5, HBD 4, PSA 116.92, QED 0.32
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)c2)cc1
InChIKey: YAJFVXIHHOXQOV-MYIHVTGJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 486.62, ALogP 5.09, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(C(C)=O)CC2)c(C(F)(F)F)c1
InChIKey: ZGSZKDYWZISGLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 1 hr by ADP-Glo luminescent assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 598.63, ALogP 6.84, HBA 6, HBD 2, PSA 90.46, QED 0.23
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: GZOSMCIZMLWJML-MOZXWMAFSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of CYP21A2 in human H295R cells using hydroxy progesterone as substrate incubated for 120 mins by LC-MS method
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CNc1ncc(-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)c(CC2CC2)n1
InChIKey: NRAHNTZNUUEGAH-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 354.46, ALogP 2.64, HBA 7, HBD 3, PSA 95.85, QED 0.73
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: AZNDMXQBVCPJIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 333.4, ALogP 3.07, HBA 7, HBD 2, PSA 88.51, QED 0.72
Compound (SMILES): Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: XXSDLQLNIVFIJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 319.37, ALogP 2.61, HBA 7, HBD 2, PSA 102.5, QED 0.74
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: DWKPGVACBGLMCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.51, ALogP 3.13, HBA 6, HBD 3, PSA 89.7, QED 0.55
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: DBUAWIKRKBNZMC-MQEJUTFJSA-O
Target: Chromobox protein homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P83916
Assay: Binding affinity to N-terminal His6-tagged human CBX1 (20 to 73 residues) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 1500.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: PEVAWROSZSGFCN-CKTDPEFMSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to N-terminal His6-tagged human CBX7 (8 to 62) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1514.54
Compound (SMILES): CC1CN(c2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: YRDJOOUTTZXUCV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.55, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): CC1CN(c2ccc(C(=N)N)cc2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: OOHQSFLVZSYOOH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 405.55, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.59