lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: NRXNQPPMTQINNT-DHDCSXOGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.27, ALogP 4.78, HBA 3, HBD 4, PSA 103.09, QED 0.44
Compound (SMILES): O=C(NC(=O)c1ccccc1F)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: LNGFVQSWMPPJNE-YBEGLDIGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.37, ALogP 3.61, HBA 3, HBD 4, PSA 103.09, QED 0.51
Compound (SMILES): O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: KDWPUBYITSEYRS-YVLHZVERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.38, ALogP 4.49, HBA 3, HBD 4, PSA 103.09, QED 0.45
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: TWGQOAACISTFEJ-DHDCSXOGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 384.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 474.83, ALogP 5.14, HBA 3, HBD 4, PSA 103.09, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: GRWHTQYXIXQUOB-WQRHYEAKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.41, ALogP 3.78, HBA 3, HBD 4, PSA 103.09, QED 0.52
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1
InChIKey: UPGLQJPWOICJCU-GRSHGNNSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.44, ALogP 3.49, HBA 5, HBD 4, PSA 121.55, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: GZAJLQWXDGQIMQ-UNOMPAQXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 133.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 415.45, ALogP 3.54, HBA 4, HBD 4, PSA 106.33, QED 0.49
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: MUEJCYLSAWKRDN-WQRHYEAKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 179.8 nM (pChEMBL 6.75)
Descriptors: MW 474.47, ALogP 3.79, HBA 5, HBD 5, PSA 149.62, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)cc2C)cc1
InChIKey: UDQDNVAOSYKQON-UNOMPAQXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.46, ALogP 4.09, HBA 4, HBD 4, PSA 112.32, QED 0.47
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(-c3ccccc3)c2C)cc1
InChIKey: YBPGMDPPGUEWCN-JLPGSUDCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.56, ALogP 5.76, HBA 4, HBD 4, PSA 112.32, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc(C(=O)O)[nH]2)cc1
InChIKey: CRZHBTHNNBIEMX-YVLHZVERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.42, ALogP 3.18, HBA 5, HBD 5, PSA 149.62, QED 0.38
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CC(=O)O)c2C)cc1
InChIKey: OFEKPPBEFBIIGB-JAIQZWGSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 488.5, ALogP 3.72, HBA 5, HBD 5, PSA 149.62, QED 0.33
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: XTXMJKTXFRAXRP-BKUYFWCQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 502.53, ALogP 4.11, HBA 5, HBD 5, PSA 149.62, QED 0.31
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)cc1
InChIKey: BGVHRAAMOSNTDT-SXGWCWSVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 908.9 nM (pChEMBL 6.039999961853027)
Descriptors: MW 492.46, ALogP 3.93, HBA 5, HBD 5, PSA 149.62, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)/C(=C/c2[nH]c(C)c(CCC(=O)O)c2C)C(=O)N3)cc1
InChIKey: OADGTALDOUYOOQ-ODLFYWEKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.52, ALogP 4.25, HBA 5, HBD 5, PSA 149.62, QED 0.29
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)c(F)c1
InChIKey: RVVGEXZEXCMBCG-YVLHZVERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 111.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 492.46, ALogP 3.93, HBA 5, HBD 5, PSA 149.62, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c(F)c1
InChIKey: CIDVBRKDJFCKQF-NDENLUEZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.52, ALogP 4.25, HBA 5, HBD 5, PSA 149.62, QED 0.29
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)c(F)c1
InChIKey: ORAPIBKWDRGVHK-NVNXTCNLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 405.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 510.45, ALogP 4.07, HBA 5, HBD 5, PSA 149.62, QED 0.33
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)/C(=C/c2[nH]c(C)c(CCC(=O)O)c2C)C(=O)N3)c(F)c1
InChIKey: ZCFACOLFKNPRTA-ZDLGFXPLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 538.51, ALogP 4.39, HBA 5, HBD 5, PSA 149.62, QED 0.28
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(OC)cc4F)ccc32)c1C
InChIKey: LGEYBURVRYEVGH-UNOMPAQXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.52, ALogP 4.41, HBA 6, HBD 4, PSA 138.62, QED 0.28
Compound (SMILES): CCOC(=O)CCc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(OC)cc4F)ccc32)c1C
InChIKey: GWIZIRXGBNOCGL-HMAPJEAMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.57, ALogP 4.73, HBA 6, HBD 4, PSA 138.62, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)N3CCN(C)CC3)c2C)c(F)c1
InChIKey: JPVDLJBFYICXBH-JCMHNJIXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 574.61, ALogP 3.62, HBA 6, HBD 4, PSA 135.87, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)N3CCN(C)CC3)c2C)c(F)c1
InChIKey: ATZVMUKUKXZZAJ-UQQQWYQISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 602.67, ALogP 3.94, HBA 6, HBD 4, PSA 135.87, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)N3CCOCC3)c2C)c(F)c1
InChIKey: SZJNVWAZUIGEQD-STZFKDTASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 561.57, ALogP 3.71, HBA 6, HBD 4, PSA 141.86, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)N3CCOCC3)c2C)c(F)c1
InChIKey: JWFVSAJXAAUKIH-JLPGSUDCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 589.62, ALogP 4.03, HBA 6, HBD 4, PSA 141.86, QED 0.31
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN(C)C)c2C)c(F)c1
InChIKey: TVBBUHNPXVGJKW-STZFKDTASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 562.6, ALogP 3.53, HBA 6, HBD 5, PSA 144.66, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(OC)cc4F)ccc32)c1C
InChIKey: ZEXUWQNOOJARPB-KQWNVCNZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 590.66, ALogP 4.31, HBA 6, HBD 5, PSA 144.66, QED 0.22
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
InChIKey: NKKNQMFHKZEGQU-KQWNVCNZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 588.64, ALogP 4.06, HBA 6, HBD 5, PSA 144.66, QED 0.25
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCCC(N)C3)ccnc21
InChIKey: MPCSCWHPTRXCLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 376.46, ALogP 1.97, HBA 7, HBD 1, PSA 92.87, QED 0.75
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCNCC3)ccnc21
InChIKey: WCZXSAJIDKPXNC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 348.41, ALogP 1.06, HBA 7, HBD 1, PSA 78.88, QED 0.77
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(NC3CCNCC3)ccnc21
InChIKey: QHVXJZHNALHAGF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.82, HBA 7, HBD 2, PSA 87.67, QED 0.74
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCNCC3)ccnc21
InChIKey: GXURFLUYOJJMSK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 362.44, ALogP 1.45, HBA 7, HBD 1, PSA 78.88, QED 0.76
Compound (SMILES): CN[C@@H]1CCCN(c2ccnc3c2n(Cc2ccccc2C#N)c(=O)n3C)C1
InChIKey: UNVQNTMANWDDQU-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.46, ALogP 1.84, HBA 7, HBD 1, PSA 78.88, QED 0.75
Compound (SMILES): CC(=O)N[C@@H]1CCCN(c2ccnc3c2n(Cc2ccccc2C#N)c(=O)n3C)C1
InChIKey: APXBKBRLYLFTQV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 1.76, HBA 7, HBD 1, PSA 95.95, QED 0.71
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@H](N)C3)ccnc21
InChIKey: YASROUSXZWELKY-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): COc1cc(N2CCC[C@@H](N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
InChIKey: KMTXUCDHWUCRBQ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 1.59, HBA 8, HBD 1, PSA 102.1, QED 0.72
Compound (SMILES): Cc1cc(N2CCC[C@@H](N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
InChIKey: UWSKGQJKQNVRJZ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 1.89, HBA 7, HBD 1, PSA 92.87, QED 0.75
Compound (SMILES): CCc1cc(N2CCC[C@@H](N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
InChIKey: GDANEKJQBXXOPO-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 2.14, HBA 7, HBD 1, PSA 92.87, QED 0.74
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(F)(F)F)nc21
InChIKey: OODGMAKCVYTGIS-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.43, ALogP 2.6, HBA 7, HBD 1, PSA 92.87, QED 0.69
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(CO)nc21
InChIKey: BBYUICWKZFLZAS-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 1.07, HBA 8, HBD 2, PSA 113.1, QED 0.69
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(N)=O)nc21
InChIKey: BQOJIRWQPFSUPJ-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.46, ALogP 0.68, HBA 8, HBD 2, PSA 135.96, QED 0.66
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(=O)O)nc21
InChIKey: ZVZUDIMHORQBQW-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.45, ALogP 1.28, HBA 8, HBD 2, PSA 130.17, QED 0.67
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(N3CCCC3)nc21
InChIKey: UIPDNINCKXGFDG-LJQANCHMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.54, ALogP 2.18, HBA 8, HBD 1, PSA 96.11, QED 0.68
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(N3CCOCC3)nc21
InChIKey: XKROIMRMBZMQNV-LJQANCHMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.54, ALogP 1.42, HBA 9, HBD 1, PSA 105.34, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: WXOLYDSJRBVRNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 386.52, ALogP 3.14, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: YMQODOBTBXGCMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.54, ALogP 3.14, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc(OC)c2)CC1
InChIKey: OMPXEPXCJVGECY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 416.54, ALogP 3.14, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3occc3c2)CC1
InChIKey: SJYBXNZEZOFQAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 426.54, ALogP 3.88, HBA 4, HBD 0, PSA 70.83, QED 0.6
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: PZYJIYYFDTXQDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.54, ALogP 3.01, HBA 4, HBD 1, PSA 86.37, QED 0.66
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: RHQSAUNMRLFPEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.54, ALogP 3.01, HBA 4, HBD 1, PSA 86.37, QED 0.66
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3nsnc3c2)CC1
InChIKey: UQBANPAGHKSGTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 444.58, ALogP 3.14, HBA 6, HBD 0, PSA 83.47, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: HUOPONQQLHPVTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 430.53, ALogP 2.86, HBA 5, HBD 0, PSA 76.15, QED 0.7
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)[C@H](C)c1ccccc1
InChIKey: MLQXJNDTTQMAHA-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 430.57, ALogP 3.71, HBA 4, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3occc3c2)CC1)[C@H](C)c1ccccc1
InChIKey: OITNVTIEKKTKTP-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 440.57, ALogP 4.44, HBA 4, HBD 0, PSA 70.83, QED 0.57
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1)[C@H](C)c1ccccc1
InChIKey: MIHARYMYJXBWIL-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.58, ALogP 3.63, HBA 4, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)[C@H](C)c1ccccc1
InChIKey: PADGKRUSHNXDLQ-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.61, ALogP 4.19, HBA 3, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1)[C@H](C)c1ccccc1
InChIKey: JKVZBPGCEQZGAE-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 440.57, ALogP 3.57, HBA 4, HBD 1, PSA 86.37, QED 0.63
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)[C@H](C)c1ccccc1
InChIKey: GMVHAFVEYMXTJI-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.57, ALogP 3.57, HBA 4, HBD 1, PSA 86.37, QED 0.63
Compound (SMILES): CCN(Cc1cccc(F)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: CKGYSTHIUNKLNT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.53, ALogP 3.15, HBA 4, HBD 1, PSA 86.37, QED 0.63
Compound (SMILES): CCN(Cc1ccccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: HIWZTEUMSAOLTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 444.53, ALogP 3.15, HBA 4, HBD 1, PSA 86.37, QED 0.63
Compound (SMILES): CCN(Cc1cccc(Cl)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: ZSOIWWFRVBDCIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.99, ALogP 3.67, HBA 4, HBD 1, PSA 86.37, QED 0.61
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: NXNDQCMPZMMFEU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 456.57, ALogP 3.02, HBA 5, HBD 1, PSA 95.6, QED 0.59
Compound (SMILES): CCN(Cc1cccc(C)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: ZBTKEBHBIWOSGL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.57, ALogP 3.32, HBA 4, HBD 1, PSA 86.37, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: HZQJDXYYDLHWNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.57, ALogP 3.32, HBA 4, HBD 1, PSA 86.37, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1OC)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: NDPOZSTXLVWCEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 456.57, ALogP 3.02, HBA 5, HBD 1, PSA 95.6, QED 0.59
Compound (SMILES): CCN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: IROWRFLUIZPNJB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 460.99, ALogP 3.67, HBA 4, HBD 1, PSA 86.37, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: ZWFAKBMXPFQPIA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: DLVZFHSPTMHQJL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: COYNEKSAHJHOQS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.99, ALogP 3.67, HBA 4, HBD 1, PSA 86.37, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: FJPQEOQGIZSLES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: CSWVLLGTLUKTQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.57, ALogP 4.42, HBA 4, HBD 1, PSA 86.37, QED 0.51
Compound (SMILES): C=CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: MCRRNNGEQCHVBD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.55, ALogP 4.2, HBA 4, HBD 1, PSA 86.37, QED 0.49
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)C1CCC1
InChIKey: VVLXJRVIFODJKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 520.58, ALogP 4.56, HBA 4, HBD 1, PSA 86.37, QED 0.52
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCF)Cc1ccccc1C(F)(F)F
InChIKey: RXUJUJDSSDSBEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 512.53, ALogP 3.98, HBA 4, HBD 1, PSA 86.37, QED 0.49
Compound (SMILES): CCC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: PBOHEGCCWSRWFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 522.59, ALogP 4.81, HBA 4, HBD 1, PSA 86.37, QED 0.48
Compound (SMILES): CC(C)(C)CN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: UQHUYABXHVOXQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 536.62, ALogP 5.06, HBA 4, HBD 1, PSA 86.37, QED 0.48
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)CC1CC1
InChIKey: BDVPCTOORIYGTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.58, ALogP 4.42, HBA 4, HBD 1, PSA 86.37, QED 0.5
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)CC1CCC1
InChIKey: LOICOJNJRUFFNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 534.6, ALogP 4.81, HBA 4, HBD 1, PSA 86.37, QED 0.47
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIKey: KWCRIIZRUZOWER-VOTSOKGWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 411.48, ALogP 5.21, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): COc1ccc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc1
InChIKey: BKDQKHUOYWGCKF-BQYQJAHWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.52, ALogP 5.08, HBA 4, HBD 1, PSA 56.15, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc(OC)c1
InChIKey: ZMOAYVPFKZSDGH-CMDGGOBGSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.54, ALogP 5.09, HBA 5, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): COc1cc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc(OC)c1OC
InChIKey: HUCXTWQGDIPUNL-MDZDMXLPSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 483.57, ALogP 5.1, HBA 6, HBD 1, PSA 74.61, QED 0.32
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(CCc2ccc(F)cc2)cc1
InChIKey: LQGYKHNSMDUBEX-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 413.5, ALogP 4.83, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: YCFUYXAFXKMNLF-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.53, ALogP 3.7, HBA 5, HBD 2, PSA 93.09, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2ccc(CCC(=O)C(C)(C)C)cc2)cc(OC)c1
InChIKey: YUIOFRUXIVULPI-ZHACJKMWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 352.47, ALogP 5.42, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COc1cc(/C=C/c2ccc(CCC(OC(=O)n3ccnc3)C(C)(C)C)cc2)cc(OC)c1
InChIKey: DOJQWNADOXETEX-ZHACJKMWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.56, ALogP 6.1, HBA 6, HBD 0, PSA 62.58, QED 0.39
Compound (SMILES): CC(C)(C)C(CCc1ccc(/C=C/c2ccccc2)cc1)OS(C)(=O)=O
InChIKey: PMPTWNKLAJIRNJ-ZHACJKMWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 372.53, ALogP 5.18, HBA 3, HBD 0, PSA 43.37, QED 0.5
Compound (SMILES): COc1cc(/C=C/c2ccc(CCC(OS(C)(=O)=O)C(C)(C)C)cc2)cc(OC)c1
InChIKey: ZSIANVFNRRYAFE-VAWYXSNFSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 432.58, ALogP 5.2, HBA 5, HBD 0, PSA 61.83, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2ccc(CCC(OS(=O)(=O)c3ccc(C)cc3)C(C)(C)C)cc2)cc(OC)c1
InChIKey: KZLMSTWEFNEKMF-BUHFOSPRSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 508.68, ALogP 6.94, HBA 5, HBD 0, PSA 61.83, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)/C(=C/c1ccc(/C=C/c2ccccc2)cc1)n1ccnc1
InChIKey: KIXFWNKODMHKOG-BVYMSHKCSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 356.47, ALogP 5.67, HBA 3, HBD 0, PSA 34.89, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)C(Cc1ccc(CCc2ccccc2)cc1)n1ccnc1
InChIKey: ZAAYEEKCTMSQBP-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.5, ALogP 5.07, HBA 3, HBD 0, PSA 34.89, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: RPITWOWTHILVSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 476.57, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.5
Compound (SMILES): O=C(OCC1CCN(CC(O)CO)CC1)c1c2n(c3ccccc13)CCCO2
InChIKey: DRENIAATVFLPKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 388.46, ALogP 1.65, HBA 7, HBD 2, PSA 84.16, QED 0.73
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)c2nccs2)cc1
InChIKey: UUVSXRBJOCNYHD-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In Vitro cPLA2 Assay: Assay for cPLA2 activity was performed by the use of sonicated vesicles of 1-palmitoyl-2-arachidonoyl-sn-glycerol-3-phosphorylcholine (100 μM) containing 100,000 cpm of 1-palmitoyl-2-[1 14C]arachidonoylsn-glycerol-3-phosphorylcholine in 100 mM Hepes, pH 7.5, 80 μM Ca2, 2 mM dithiothreitol, and 0.1 mg/ml BSA as described. Following a 35-mM incubation at 37° C., the reaction was terminated (derived from Wijkander et al). The lower phase was separated by thin layer chromatography, and the spot corresponding to free [1-14C]arachidonic acid was visualized by digital imaging and quantified with a PhosphorImager (Fuji Instruments). The source of cPLA2 enzyme was recombinant overexpression of the human gene for group IVa PLA2 in baculovirus insect cell expression system, as described in Abdullah et al.  Wijkander, J., and Sundler, R. (1991) Eur. J. Biochem. 202, 873-880  Abdullah, K., et al. (1995) Human cytosolic phospholipase A2 expressed in insect cells is extensively phosphorylated on Ser-505. Biochim Biophys Acta. 1995 May 11; 1244(1):157-64.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.48, ALogP 5.31, HBA 4, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
InChIKey: GLVGAYUMPNRASM-ZTAORGAOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 506.5, ALogP 1.79, HBA 11, HBD 0, PSA 140.73, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OC
InChIKey: CQWULWJFLMNGEK-CVEQTENHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 536.53, ALogP 1.8, HBA 12, HBD 0, PSA 149.96, QED 0.23
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2c1
InChIKey: VFJQFOBXDPEPMQ-WSLHANNXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.56, ALogP 2.95, HBA 11, HBD 0, PSA 140.73, QED 0.24
Compound (SMILES): COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
InChIKey: GLVGAYUMPNRASM-ASPXWLAGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 506.5, ALogP 1.79, HBA 11, HBD 0, PSA 140.73, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OC
InChIKey: CQWULWJFLMNGEK-QQAJUQDVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 536.53, ALogP 1.8, HBA 12, HBD 0, PSA 149.96, QED 0.23
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2c1
InChIKey: VFJQFOBXDPEPMQ-KICQVLNPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 556.56, ALogP 2.95, HBA 11, HBD 0, PSA 140.73, QED 0.24
Compound (SMILES): COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: SHMXFLMKFGVNIV-HDRLOJTCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 338.36, ALogP -0.49, HBA 7, HBD 4, PSA 116.45, QED 0.52
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1
InChIKey: KOBWSBLADQWBNP-WFHDYMNESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.42, ALogP 0.66, HBA 7, HBD 4, PSA 116.45, QED 0.54
Compound (SMILES): COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIKey: SHMXFLMKFGVNIV-JZENVDHYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.36, ALogP -0.49, HBA 7, HBD 4, PSA 116.45, QED 0.52