lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCOCC1
InChIKey: VZTPMJQBHNOGHM-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.18, ALogP 2.86, HBA 3, HBD 1, PSA 58.22, QED 0.92
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCCCCC1
InChIKey: CFIVKPWBLSPJTC-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.24, ALogP 4.4, HBA 2, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): CSc1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: ZUIVRBGWSQKFOO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.38, ALogP 6.6, HBA 7, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: IDVNOAFQDRIEGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.38, ALogP 5.28, HBA 8, HBD 2, PSA 96.87, QED 0.41
Compound (SMILES): O=C(O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: ZUNJOHTXFXGCPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.29, ALogP 5.58, HBA 7, HBD 3, PSA 100.03, QED 0.38
Compound (SMILES): NC(=O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: SKFJSNXNZKTWNB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.31, ALogP 4.98, HBA 7, HBD 3, PSA 105.82, QED 0.41
Compound (SMILES): O=C(c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1)N1CCCC1
InChIKey: WLTJDPRVHGCSPB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.4, ALogP 6.12, HBA 7, HBD 2, PSA 83.04, QED 0.35
Compound (SMILES): O=c1cc(-c2ccc(O)cc2O)oc2cc(Oc3ccc4oc(-c5ccc(O)cc5O)cc(=O)c4c3)ccc12
InChIKey: SLBYRSHDQNPWIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 522.47, ALogP 5.85, HBA 9, HBD 4, PSA 150.57, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(Oc4ccc5c(=O)cc(-c6ccccc6)oc5c4)ccc3o2)cc1
InChIKey: UQNBBBQCELYTOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.5, ALogP 7.03, HBA 6, HBD 0, PSA 78.88, QED 0.26
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3ccc4oc(-c5ccc(O)cc5)cc(=O)c4c3)ccc12
InChIKey: PNFHRGKFNQMNJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.47, ALogP 6.44, HBA 7, HBD 2, PSA 110.11, QED 0.29
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(Oc4ccc5c(=O)cc(-c6ccc(OC)cc6OC)oc5c4)ccc3o2)cc1
InChIKey: PPFJAWQEBWPZDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.55, ALogP 7.05, HBA 8, HBD 0, PSA 97.34, QED 0.21
Compound (SMILES): N[C@@H](CC12CC(CC(=O)O)(C1)C2)C(=O)O
InChIKey: PUVZBKNBZQYKBF-OUBRSPPYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Displacement of [3H]Quisqualate from human mGluR1A receptor expressed in BHK cells
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 213.23, ALogP 0.43, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: KLEAMVCCOPHYFK-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.56, ALogP 4.67, HBA 4, HBD 2, PSA 91.65, QED 0.57
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N(C)c1ccccc1
InChIKey: ZFMRDKUOJUMTAI-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.47, ALogP 3.43, HBA 4, HBD 1, PSA 82.86, QED 0.88
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N(C)c1ccc(Cl)cc1
InChIKey: MKFYBFAZPIICFT-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.91, ALogP 4.08, HBA 4, HBD 1, PSA 82.86, QED 0.82
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1N(C)C(=O)Nc1ccccc1
InChIKey: DQLXFTXMXKHOFK-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.47, ALogP 3.43, HBA 4, HBD 1, PSA 82.86, QED 0.88
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1
InChIKey: XHRZZTFQNMUILW-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.42, ALogP 3.01, HBA 4, HBD 1, PSA 79.62, QED 0.92
Compound (SMILES): CCCCCCCC[S+]([O-])CC(O)(O)C(F)(F)F
InChIKey: STLHLJNIPYIZBS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 24 hrs
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 290.35, ALogP 2.34, HBA 3, HBD 2, PSA 63.52, QED 0.39
Compound (SMILES): CCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: OLWUZZLDMIIGAL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 24 hrs
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 306.35, ALogP 2, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CCCCCC[S+]([O-])CC(O)(O)C(F)(F)F
InChIKey: HKZIQFVASKZXFR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 24 hrs
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 262.29, ALogP 1.56, HBA 3, HBD 2, PSA 63.52, QED 0.42
Compound (SMILES): CCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: DGUDHQGBROOISV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 24 hrs
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 278.29, ALogP 1.22, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): CCCCCCOCC(O)(O)C(F)(F)F
InChIKey: JCVUFUGZJWRARV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 24 hrs
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 230.23, ALogP 1.83, HBA 3, HBD 2, PSA 49.69, QED 0.52
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ccc4c3)c2n1
InChIKey: XLVPNYUXEMZIGX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 331.34, ALogP 2.59, HBA 7, HBD 2, PSA 111.44, QED 0.53
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ncc4c3)c2n1
InChIKey: YDOSDBSTLFYMFG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 2433 nM (pChEMBL 5.610000133514404)
Descriptors: MW 332.33, ALogP 1.99, HBA 8, HBD 2, PSA 124.33, QED 0.52
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]nnc4c3)c2n1
InChIKey: JLPAUIGRIPHUJC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 3013 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.32, ALogP 1.38, HBA 9, HBD 2, PSA 137.22, QED 0.5
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)C(C)C)CC4)cc3)sc2c1
InChIKey: SUGNYAQDANGGEZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 457.62, ALogP 4.66, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)N(C)C)CC4)cc3)sc2c1
InChIKey: OJDZZRQUXWMLGY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 458.61, ALogP 3.73, HBA 5, HBD 1, PSA 82.61, QED 0.63
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)sc2c1
InChIKey: CLNVCKFTJPHZLZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.64, ALogP 5.31, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5F)CC4)cc3)sc2c1
InChIKey: JMBVPALGYWIVOH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 509.63, ALogP 5.45, HBA 5, HBD 1, PSA 79.37, QED 0.39
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccncc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: ZMVHNEIIUIUTLA-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 534.69, ALogP 2.51, HBA 6, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3cccnc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: UPUVKGPXGOREFF-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 534.69, ALogP 2.51, HBA 6, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc4[nH]ccc4c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: XAYFRJIEUZQYCM-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.74, ALogP 3.6, HBA 5, HBD 5, PSA 158.16, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: YXXOMQLSCCTIBA-VWLOTQADSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 549.7, ALogP 2.09, HBA 7, HBD 5, PSA 181.28, QED 0.19
Compound (SMILES): O=C(NCCO)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: CFHAQEKGBFAWHP-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.14, ALogP 2.24, HBA 3, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): CN(C)C(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: DDTUWRXQWNTOBX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 302.14, ALogP 3.22, HBA 2, HBD 1, PSA 48.99, QED 0.87
Compound (SMILES): CC(C)NC(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: OHASWFKTVPUPOA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.16, ALogP 3.66, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): NNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: RGHBSQSJDPVKRN-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.11, ALogP 1.99, HBA 3, HBD 3, PSA 83.8, QED 0.44
Compound (SMILES): O=C(NCCCO)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: YXCNHRHORIEJOU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 314.17, ALogP 2.5, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): O=C(NCCCCO)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: WVYKWEJVAOEUON-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.2, ALogP 2.89, HBA 3, HBD 3, PSA 78.01, QED 0.71
Compound (SMILES): COCCNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: OHNIBFYMYVMUPX-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.17, ALogP 2.76, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: ZBKYZKLPUVBTTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 467.36, ALogP 4.53, HBA 8, HBD 3, PSA 122.89, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1)N1CCCC1
InChIKey: WMGVRVGVSGARAS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 521.46, ALogP 5.66, HBA 8, HBD 2, PSA 100.11, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1Cl
InChIKey: MNAUGXCUMJLTFK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.72, ALogP 7.55, HBA 6, HBD 2, PSA 62.73, QED 0.31
Compound (SMILES): Cc1nc(Nc2ccc(C(F)(F)F)c(Cl)c2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: YBYZWKCBDRTNOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.75, ALogP 7.86, HBA 6, HBD 2, PSA 62.73, QED 0.3
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccc(Oc3ccc4c(=O)cc(-c5ccc(O)cc5O)oc4c3)cc12
InChIKey: CBDANYYDYWOZEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.47, ALogP 6.14, HBA 8, HBD 3, PSA 130.34, QED 0.26
Compound (SMILES): COc1ccccc1-c1cc(=O)c2cc(Oc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc2o1
InChIKey: BFGRYVZDFHPLMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.5, ALogP 7.03, HBA 6, HBD 0, PSA 78.88, QED 0.26
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(Oc3ccc4oc(-c5ccccc5O)cc(=O)c4c3)ccc12
InChIKey: FUJASGDHTZRONZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.47, ALogP 6.73, HBA 6, HBD 1, PSA 89.88, QED 0.3
Compound (SMILES): C=CC(C)(C)c1cc(CCCc2cc(O)c(O)c(CC=C(C)C)c2CC=C(C)C)c(O)cc1O
InChIKey: YCJJCTRPAGXWGX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 464.65, ALogP 7.17, HBA 4, HBD 4, PSA 80.92, QED 0.22
Compound (SMILES): CC(C)=CCc1cc(CCCc2ccc(O)cc2O)ccc1O
InChIKey: CMOZGCJOTGLPKO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 312.41, ALogP 4.49, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): C=CC(C)(C)c1cc(CCCc2cc(O)c(O)c(CC3OC3(C)C)c2CC=C(C)C)c(O)cc1O
InChIKey: YTBAFGRFSDPCBF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 480.65, ALogP 6.38, HBA 5, HBD 4, PSA 93.45, QED 0.18
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Nc1ccccc1
InChIKey: CGHGOYBTSNAPFZ-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.41, ALogP 2.25, HBA 5, HBD 2, PSA 100.88, QED 0.87
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)Nc1ccccc1
InChIKey: VJVJSRDFIMSFEC-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.45, ALogP 2.17, HBA 5, HBD 2, PSA 94.89, QED 0.85
Compound (SMILES): COCCN(C)S(=O)(=O)c1cc(NC(=O)Nc2ccccc2)c(C)o1
InChIKey: XESWBZAIRXTAPJ-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.43, ALogP 2.5, HBA 5, HBD 2, PSA 100.88, QED 0.78
Compound (SMILES): Cc1oc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)Nc1ccccc1
InChIKey: JEDVSDCPSTXRCB-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.42, ALogP 4.03, HBA 4, HBD 3, PSA 100.44, QED 0.63
Compound (SMILES): Cc1oc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccccc1
InChIKey: FTBJWHXFJGURMU-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 323.37, ALogP 2.48, HBA 4, HBD 2, PSA 91.65, QED 0.9
Compound (SMILES): O=C(CSCCc1ccccc1)C(F)(F)F
InChIKey: UJAGOKUXPHIFEB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 24 hrs
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 248.27, ALogP 3.09, HBA 2, HBD 0, PSA 17.07, QED 0.74
Compound (SMILES): OC(O)(CSCCc1ccccc1)C(F)(F)F
InChIKey: WJMZDJFZWPVFBV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 24 hrs
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 266.28, ALogP 2.21, HBA 3, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)sc2c1
InChIKey: HPMYEWNJGYVDEY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 526.08, ALogP 5.96, HBA 5, HBD 1, PSA 79.37, QED 0.35
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccc(Cl)c5)CC4)cc3)sc2c1
InChIKey: NNLCZWSSDDSAJH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 526.08, ALogP 5.96, HBA 5, HBD 1, PSA 79.37, QED 0.35
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)cc3)sc2c1
InChIKey: KSKCCZHAOUJERB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.08, ALogP 5.96, HBA 5, HBD 1, PSA 79.37, QED 0.35
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(C(=O)c5cccs5)CC4)cc3)sc2c1
InChIKey: LTSNUSUAMLPUAU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 461.61, ALogP 5.82, HBA 5, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc3ccccc3c2)n2nccc2N1
InChIKey: WGFMFRDRJPIJDN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 467.55, ALogP 4.81, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: QGFMYXAFRGXVCK-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.67, ALogP 4.52, HBA 6, HBD 2, PSA 84.29, QED 0.51
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4cccc(C#N)c4)CC3)cc2)C[C@H](C)N1
InChIKey: XXPSEBVBYDPVQD-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.67, ALogP 4.52, HBA 6, HBD 2, PSA 84.29, QED 0.51
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccccc4C#N)CC3)cc2)C[C@H](C)N1
InChIKey: WBNXTSDDTBMKTM-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.67, ALogP 4.52, HBA 6, HBD 2, PSA 84.29, QED 0.51
Compound (SMILES): CC(C)c1cc(Nc2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1
InChIKey: YMKSWEWZDCGBFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 432.36, ALogP 4.87, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): COc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1
InChIKey: DTTXZMKBEUKZIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 383.49, ALogP 4.11, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1
InChIKey: QWIFCKKBFJGTGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 367.49, ALogP 4.41, HBA 4, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): CC(C)c1cc(Nc2cccc(C#N)c2)ncc1C(=O)NCC1CCOCC1
InChIKey: PRLBXPYPLSZEJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 378.48, ALogP 3.98, HBA 5, HBD 2, PSA 87.04, QED 0.79
Compound (SMILES): CC(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIKey: YIJJJJWZXATIQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 422.36, ALogP 5.41, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): O=C(Cn1c(=O)n2c3c(cccc31)NC(=O)C2)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: GBWOCGOAAVZWMQ-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 480.48, ALogP 1.78, HBA 7, HBD 3, PSA 127.12, QED 0.41
Compound (SMILES): Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2
InChIKey: UIJJWQFJVGLSOH-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 474.48, ALogP 0.72, HBA 7, HBD 3, PSA 134.54, QED 0.48
Compound (SMILES): CN1CC(C)(NC(=O)Nc2nc(C(C)(C)C)cs2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O
InChIKey: UKCCRJLNYAYHBT-JIUXCQJLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 531.7, ALogP 4.87, HBA 6, HBD 2, PSA 86.8, QED 0.56
Compound (SMILES): CCN(CCCc1ccc(F)cc1)CC1OC(=O)N(C)CC1(C)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: JPDQWWXKNYFGDS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 538.63, ALogP 3.3, HBA 8, HBD 2, PSA 117.51, QED 0.41
Compound (SMILES): C/C=C/CC(=N)NCCC[C@H](N)C(=O)O
InChIKey: JUSNBVJTFYDFKR-SGJFDWMWSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 213.28, ALogP 0.71, HBA 3, HBD 4, PSA 99.2, QED 0.22
Compound (SMILES): CCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: ZYIBCZWVLDODOL-LURJTMIESA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 expressed in Escherichia coli BL21 cells assessed as inhibition constant measured after 30 mins by calorimetric assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 187.24, ALogP 0.16, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): C=CCCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: KYTTVZPAFLABJB-QMMMGPOBSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 228.3, ALogP -0.13, HBA 3, HBD 5, PSA 111.23, QED 0.17
Compound (SMILES): C#CCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: IAYULXZCALADJD-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 212.25, ALogP -1.07, HBA 3, HBD 5, PSA 111.23, QED 0.17
Compound (SMILES): COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C
InChIKey: APARDBNFWVLXJI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 643.25, ALogP 4.64, HBA 7, HBD 1, PSA 91.42, QED 0.27
Compound (SMILES): CC(C)COc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cl
InChIKey: OWZSLAFZHOVBMI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 647.67, ALogP 5.28, HBA 6, HBD 1, PSA 82.19, QED 0.27
Compound (SMILES): COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCCCC3)cc2)ccc1OCC(C)C
InChIKey: AGKIJDSUCAPQKZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 628.24, ALogP 5.88, HBA 6, HBD 1, PSA 88.18, QED 0.24
Compound (SMILES): COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN(C)C)cc2)ccc1OCC(C)C
InChIKey: IVOCBCRJEHMKTP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 588.17, ALogP 4.95, HBA 6, HBD 1, PSA 88.18, QED 0.29
Compound (SMILES): CC(C)COc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1
InChIKey: IECZSHWARQTGFD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 613.22, ALogP 4.63, HBA 6, HBD 1, PSA 82.19, QED 0.3
Compound (SMILES): COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCOCC3)cc2)ccc1OCC(C)C
InChIKey: SLFXCPQWBOKOHY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 630.21, ALogP 4.72, HBA 7, HBD 1, PSA 97.41, QED 0.28
Compound (SMILES): COc1ccccc1CCNC(=O)CN(CCOc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: MZESOPTZVWSSAY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 581.47, ALogP 4.16, HBA 7, HBD 1, PSA 103.4, QED 0.34
Compound (SMILES): O=C(O)CCNC(=O)CN(CCOc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: NAHWZCGISVFAEI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 515.42, ALogP 3.14, HBA 5, HBD 2, PSA 113.01, QED 0.48
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2
InChIKey: BYVPYJYHCMIHMK-KUHUBIRLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.51, ALogP 2.95, HBA 5, HBD 0, PSA 70.58, QED 0.71
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(O)C2
InChIKey: VKSSJQWARREZDB-WDOBJEIGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.52, ALogP 2.74, HBA 5, HBD 1, PSA 73.74, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(F)C2
InChIKey: DKOQRQBPZWINDK-WDOBJEIGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.51, ALogP 3.72, HBA 4, HBD 0, PSA 53.51, QED 0.66
Compound (SMILES): CC1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2(C)C
InChIKey: BJEXRFVKMXYHRG-XGNLNOIOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.55, ALogP 3.13, HBA 5, HBD 1, PSA 73.74, QED 0.75
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1Cl
InChIKey: DJNOSUSXPUIIRD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 527.91, ALogP 3.43, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1F
InChIKey: YRQHAHHQNLWCGW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 511.45, ALogP 2.92, HBA 6, HBD 3, PSA 113.48, QED 0.4
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1S(C)(=O)=O
InChIKey: ONRDKYMCESZKKF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 571.55, ALogP 2.18, HBA 8, HBD 3, PSA 147.62, QED 0.33
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: LKQMULLPLYLIGW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 562.35, ALogP 4.09, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): CCC(CC)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C)o1
InChIKey: JUSNGEZMJUSUPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 475.81, ALogP 7.76, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): CCCCC(C)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C)o1
InChIKey: IJWSSKLUEFXCQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.83, ALogP 8.15, HBA 5, HBD 0, PSA 56.74, QED 0.26
Compound (SMILES): Cc1c(-c2nnc(C3(C(F)(F)F)CC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: UKYRFUKUYAIKCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 513.73, ALogP 7.45, HBA 5, HBD 0, PSA 56.74, QED 0.28
Compound (SMILES): Cc1c(-c2nnc(C3(C(F)(F)F)CCC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: URNQLWKYYRLUDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 527.76, ALogP 7.84, HBA 5, HBD 0, PSA 56.74, QED 0.27
Compound (SMILES): O=C(/C=C/c1cc(=O)c(O)co1)OCCOCCO
InChIKey: OOVRONPVEIRCCC-OWOJBTEDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 270.24, ALogP -0.09, HBA 7, HBD 2, PSA 106.2, QED 0.4
Compound (SMILES): O=C(/C=C/c1cc(=O)c(O)co1)OCCOCCOCCO
InChIKey: LSUFTONRUDMSGW-OWOJBTEDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 79200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.29, ALogP -0.07, HBA 8, HBD 2, PSA 115.43, QED 0.35
Compound (SMILES): O=C(COc1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: ZKRVRUMMSNRCPN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.47, ALogP 6.16, HBA 5, HBD 2, PSA 88.26, QED 0.26
Compound (SMILES): O=C(COc1cccc2[nH]cc(C(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: FSGVVXJNOFOGRX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 559.45, ALogP 5.8, HBA 6, HBD 2, PSA 105.33, QED 0.25
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)c2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)c1
InChIKey: WVWCGQGSTLMSMY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 605.5, ALogP 4.27, HBA 9, HBD 2, PSA 140.86, QED 0.29
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3nc4ccccc4s3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: QZAYLNWWEKTAJU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 602.52, ALogP 4.86, HBA 9, HBD 2, PSA 135.29, QED 0.27
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: YZWNLJXFCYAESP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 597.88, ALogP 5.05, HBA 7, HBD 2, PSA 122.4, QED 0.29
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccccc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: TYQLOIOZSDBWHP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 579.89, ALogP 4.91, HBA 7, HBD 2, PSA 122.4, QED 0.32
Compound (SMILES): c1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: NHOKDBHEVHBXTJ-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2C[C@H]3CCNC[C@H]32)cn1
InChIKey: OSOHWFWLNDUPPP-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Cl
InChIKey: VXCWOKWPZDBULP-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: YKOUMOZMCMIKMG-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Cl
InChIKey: UXNFBEZSLURUHM-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): O=C(Nc1cccnc1)c1cc(Cl)ccc1O
InChIKey: PHRCJJDVUZDVCX-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 248.67, ALogP 2.69, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): O=C(Nc1nccs1)c1cc(Cl)ccc1O
InChIKey: OREAUWXYUKOWDY-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.7, ALogP 2.75, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1ccc(F)cc1
InChIKey: PXBIMOHSXYTDEU-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 265.67, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Oc1ccccc1-n1nnc2ccccc21
InChIKey: PQMSAAPLQZNBHK-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 211.22, ALogP 2.13, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): Cc1ccc(Nc2[nH]nnc2C(N)=O)c([N+](=O)[O-])c1
InChIKey: LTPCRLWLYGPSGK-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 262.23, ALogP 0.86, HBA 6, HBD 3, PSA 139.83, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: CIJVRWOHLBHSJS-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 277.71, ALogP 3.31, HBA 3, HBD 2, PSA 58.56, QED 0.85