lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)c1ccc(Cl)cc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: CGWGSKHRCDYCJD-KCQAQPDRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.85, ALogP 1.7, HBA 5, HBD 4, PSA 132.8, QED 0.38
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CN(C)CCc3ccccn3)c2=O)c1
InChIKey: GNENPVYUZQIQKL-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 534.61, ALogP 4.45, HBA 7, HBD 0, PSA 69.36, QED 0.3
Compound (SMILES): CCCCCCCCC(O)/C=C/c1cccc(CC(O)c2cccc(C(=O)[O-])c2)n1.[Li+]
InChIKey: VQLSBZQBJTUCEH-GEEYTBSJSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 411.54, ALogP 5.18, HBA 4, HBD 3, PSA 90.65, QED 0.4
Compound (SMILES): COc1ccc(N(C)C(=O)CNC(=O)/C=C/c2cccc(C)c2)c(OC)c1COc1cccc2ccc(C)nc12
InChIKey: BAAOCYOMRORTSI-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 539.63, ALogP 5.24, HBA 6, HBD 1, PSA 89.99, QED 0.28
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1
InChIKey: NPRZEIPPEOHGJW-KEBDBYFISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.42, ALogP 0.38, HBA 11, HBD 2, PSA 153.24, QED 0.44
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])Cc3ccc(C(=O)O)cc3)nc2/C=C/C(=O)O)cc1
InChIKey: UPFNOSYKEQSKFO-CZIZESTLSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 579.71, ALogP 6.3, HBA 6, HBD 2, PSA 129.01, QED 0.1
Compound (SMILES): N/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: LNPNCACNLTVOPP-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 260.3, ALogP 1.52, HBA 4, HBD 3, PSA 96.52, QED 0.24
Compound (SMILES): CO/N=C/c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: IUFPANKLVNADJQ-DZJWKFROSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 259.31, ALogP 2.4, HBA 4, HBD 1, PSA 59.5, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(nc3ccccn32)n(Cc2cccc(C)c2)c1=O
InChIKey: YLMFMYWBKVTLNR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 348.41, ALogP 2.58, HBA 6, HBD 0, PSA 61.3, QED 0.57
Compound (SMILES): CCCCC[C@H]1NC(=N)C[C@H]1C.Cl
InChIKey: UACZNFHCLLGRTD-VTLYIQCISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 168.28, ALogP 2.54, HBA 1, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: UVGATXJXMAWCTF-CYHTUJKUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 273.34, ALogP 3.01, HBA 4, HBD 2, PSA 70.5, QED 0.35
Compound (SMILES): C/C(=N\NC(N)=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: MKPYRAXZOKMGIO-YTUCCDBMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 301.35, ALogP 1.81, HBA 4, HBD 3, PSA 105.39, QED 0.41
Compound (SMILES): COc1cccc(Cc2nc(N)n(C)c2Cc2ccccc2)c1
InChIKey: PIZIASHOENOPDY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against Leukotriene B4 receptor on intact differentiated U-937 cells in competitive binding assay with [3H]LTB4
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 307.4, ALogP 3.19, HBA 4, HBD 1, PSA 53.07, QED 0.79
Compound (SMILES): C#CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: IEYFOMQJJXPYHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from CHO cell membrane expressing human Adenosine A1 receptor
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 330.35, ALogP 1.49, HBA 6, HBD 0, PSA 61.3, QED 0.53
Compound (SMILES): C=CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: QZTNGJKCJJXWQM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from CHO cell membrane expressing human Adenosine A1 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 332.36, ALogP 2.05, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCC3CC3)c2=O)c1
InChIKey: UUOQULXFEYRBEL-MRXNPFEDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 469.53, ALogP 3.88, HBA 6, HBD 1, PSA 65.26, QED 0.52
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C3CCNC3)c2=O)c1
InChIKey: JSEWNRZOBBMHTH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 427.45, ALogP 2.85, HBA 6, HBD 1, PSA 65.26, QED 0.68
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cc(Br)cc(Br)c3n2)cc1
InChIKey: LXDLTMGFYBADHU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 537.34, ALogP 7.2, HBA 4, HBD 0, PSA 29.77, QED 0.23
Compound (SMILES): CCCc1c(-c2ccccc2)[nH]c2ccc(C(=O)O)cc12
InChIKey: ZWRNYSQQQUDQKR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 279.34, ALogP 4.49, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S+]([O-])c2ccc(O)cc2)CC(=O)O1
InChIKey: CWDPXIRMHATEAZ-BOKOGIDUSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  3521 nM (pChEMBL 5.453000068664551)
Descriptors: MW 422.54, ALogP 2.68, HBA 6, HBD 3, PSA 110.05, QED 0.38
Compound (SMILES): CCCc1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccn1
InChIKey: LOLZTTIEADDGGY-LGEVGLALSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 604.88, ALogP 8.41, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): CCc1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccn1
InChIKey: RYBKRFKFUDCLIC-IGYBLTPGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 590.86, ALogP 8.02, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc(C)nc(C)c2)c1
InChIKey: GTJRPDQITAQKGK-PKWVSMGWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 590.86, ALogP 8.08, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2CCC(=O)O)cc1
InChIKey: VTDWCJMFUAYBML-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.73, ALogP 7.2, HBA 6, HBD 2, PSA 105.95, QED 0.15
Compound (SMILES): CCCn1c(=O)c2c(nc3ccccn32)n(C)c1=O
InChIKey: PUHQULGBXGXREB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from CHO cell membrane expressing human Adenosine A1 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 258.28, ALogP 0.76, HBA 6, HBD 0, PSA 61.3, QED 0.68
Compound (SMILES): COC(=O)/C=C/Cn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: QMVIRIRZLGPOAA-YRNVUSSQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.4, ALogP 1.59, HBA 8, HBD 0, PSA 87.6, QED 0.38
Compound (SMILES): CCCCC[C@@H]1N=C(N)[C@H](O)[C@@H]1C
InChIKey: DBFJQSOVVMBTEE-HRDYMLBCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 184.28, ALogP 1.3, HBA 3, HBD 2, PSA 58.61, QED 0.65
Compound (SMILES): CCCn1c(=O)c2c(nc3ccccn32)n(Cc2ccc(OC)cc2)c1=O
InChIKey: JPPAYBUEEOVLPP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from CHO cell membrane expressing human Adenosine A1 receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 364.41, ALogP 2.28, HBA 7, HBD 0, PSA 70.53, QED 0.54
Compound (SMILES): CCCCC[C@H]1NC(=N)[C@@H](O)[C@H]1C.Cl
InChIKey: CKXJKBHWSIZACH-HBJOHWKNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 184.28, ALogP 1.51, HBA 2, HBD 3, PSA 56.11, QED 0.58
Compound (SMILES): NCCCP(=O)(O)Cc1ccc(F)cc1
InChIKey: MVAREGAKIBHVLF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 231.21, ALogP 1.94, HBA 2, HBD 2, PSA 63.32, QED 0.76
Compound (SMILES): NC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: CKKPGHMWDZQROE-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 245.28, ALogP 1.52, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): CNCCOc1cccnc1
InChIKey: HKLZABNBARUZMN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 152.2, ALogP 0.68, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): O=C(O)Cc1ccc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c1
InChIKey: PMROJGOCNAZGOC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 355.44, ALogP 5.25, HBA 1, HBD 2, PSA 53.09, QED 0.5
Compound (SMILES): CCN(CC)Cc1c(C(=O)NCCc2ccncc2)nnn1-c1nonc1N
InChIKey: XRBHDWWDPXLBGS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 385.43, ALogP 0.44, HBA 10, HBD 2, PSA 140.88, QED 0.54
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: QLPPYHZHUGLJFB-WCVQRINPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 259.31, ALogP 2.62, HBA 4, HBD 2, PSA 70.5, QED 0.36
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])c3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIKey: HSUHPIDTBSIZDY-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 565.69, ALogP 6.16, HBA 6, HBD 2, PSA 129.01, QED 0.11
Compound (SMILES): NCCCP(=O)(O)Cc1ccccc1
InChIKey: RBLRLMBKEMYMCN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 213.22, ALogP 1.81, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CCCCCCCCC(O)/C=C/c1cccc(CC(O)c2cccc(C(=O)O)c2)n1
InChIKey: RCRCLEWESDDZHO-FOCLMDBBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 411.54, ALogP 5.18, HBA 4, HBD 3, PSA 90.65, QED 0.4
Compound (SMILES): Cc1cc(COC(=O)Nc2ccc(-c3ccccc3)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2=O)cc(C)n1
InChIKey: PPKJSOZGHGROOV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 558.56, ALogP 4.55, HBA 7, HBD 2, PSA 119.39, QED 0.4
Compound (SMILES): NNC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: IDZNVFIKYZRBEZ-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 260.3, ALogP 1.02, HBA 4, HBD 3, PSA 93.03, QED 0.31
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2n2c(C(F)(F)F)nnc12
InChIKey: OKCLRFHZPOCCAL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.06, ALogP 3.31, HBA 5, HBD 1, PSA 63.31, QED 0.69
Compound (SMILES): Cc1nnc2c(O)nc3cc(Cl)c(Cl)cc3n12
InChIKey: ZOGRFURBKPHFIM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.09, ALogP 2.6, HBA 5, HBD 1, PSA 63.31, QED 0.68
Compound (SMILES): CCCc1nnc2c(O)nc3cc(Cl)c(Cl)cc3n12
InChIKey: YGSXLTANQIVRPQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 297.15, ALogP 3.24, HBA 5, HBD 1, PSA 63.31, QED 0.79
Compound (SMILES): CCCCc1nnc2c(O)nc3cc(Cl)c(Cl)cc3n12
InChIKey: QVWOBHYWTYRGBS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 311.17, ALogP 3.63, HBA 5, HBD 1, PSA 63.31, QED 0.8
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3Cl)cccc2s1
InChIKey: ACAUQEGNMPUJPW-MDWZMJQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 608.47, ALogP 7.3, HBA 5, HBD 1, PSA 71.53, QED 0.21
Compound (SMILES): Cn1c(-c2ccccc2)c(CCc2ccccc2)c2cc(OCC(=O)O)ccc21
InChIKey: VTDXYMJBZWZUKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 385.46, ALogP 5.09, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSCc3ccc(C(=O)O)cc3)nc2/C=C/C(=O)O)cc1
InChIKey: OMYVAYBHKFCRJC-CZIZESTLSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 563.72, ALogP 7.28, HBA 6, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIKey: HYOGJHBXROEUIN-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 549.69, ALogP 7.14, HBA 6, HBD 2, PSA 105.95, QED 0.1
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NCc2ccncc2)c1CN1CCCCC1
InChIKey: ZAPJWNSGWGJJBP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 383.42, ALogP 0.54, HBA 10, HBD 2, PSA 140.88, QED 0.62
Compound (SMILES): NCCCP(=O)(O)CCc1ccccc1
InChIKey: APWTWYYAXGNAQG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 1.85, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): NCCCP(=O)(O)CC1CCCCC1
InChIKey: XOESDNIUAWGCLU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 219.26, ALogP 2.19, HBA 2, HBD 2, PSA 63.32, QED 0.7
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCC1
InChIKey: QLCBIEOZCKHSOS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.42, ALogP 0.2, HBA 10, HBD 2, PSA 140.88, QED 0.58
Compound (SMILES): CCCCCCCCCCCCOc1ccc(COc2cccc(C(=O)O)c2)[n+]([O-])c1/C=C/C(=O)O
InChIKey: ZLVDURDHWOKTFC-FBMGVBCBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 499.6, ALogP 5.99, HBA 5, HBD 2, PSA 120, QED 0.11
Compound (SMILES): CO/N=C(/c1ccc(Br)cc1)C1CCN(C2CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: KPCJAWUQEHHLIA-WCTVFOPTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.49, ALogP 5.43, HBA 4, HBD 0, PSA 45.14, QED 0.4
Compound (SMILES): Cn1c(N)nc(Cc2ccc3c(c2)OCO3)c1Cc1ccc2c(c1)OCO2
InChIKey: CHUHMZZQHYOKBF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against Leukotriene B4 receptor on intact differentiated U-937 cells in competitive binding assay with [3H]LTB4
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 365.39, ALogP 2.64, HBA 7, HBD 1, PSA 80.76, QED 0.77
Compound (SMILES): Cn1c(N)nc(Cc2ccccc2)c1Cc1ccccc1
InChIKey: XJWWLUCNWPWMAP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against Leukotriene B4 receptor on intact differentiated U-937 cells in competitive binding assay with [3H]LTB4
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 277.37, ALogP 3.18, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCC1
InChIKey: DKONWFPYAPRQIN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.39, ALogP 0.68, HBA 11, HBD 2, PSA 153.35, QED 0.51
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(c1ccc(OCCCc2c[nH]cn2)cc1)N1CCCC1
InChIKey: LIDIDXWRVBKBCI-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 299.37, ALogP 2.66, HBA 3, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): COc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(C)nc34)c2Cl)c1
InChIKey: AEFMWUUPZRPSMQ-JLHYYAGUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 570.5, ALogP 6.29, HBA 6, HBD 1, PSA 80.76, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(C)c2)c1
InChIKey: MVSRUZQAFCXJHS-XNPSPRNGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 576.83, ALogP 7.77, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(c2cc3ccccc3[nH]2)CC1
InChIKey: LDBILOUYTWRBLS-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 476.65, ALogP 5.07, HBA 3, HBD 2, PSA 72.2, QED 0.41
Compound (SMILES): Fc1ccc(C2C3CCC(C[C@H]2c2ccc(F)cc2)N3)cc1
InChIKey: JUAYCSTYVACFDD-JRVPFXOQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol from cocaine binding site on Dopamine transporter (DAT)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 299.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CCCC(=O)NCC1CCCc2ccc(OC)cc21
InChIKey: BWKXRHHGBCWDDH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 261.36, ALogP 3.03, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])c3cccc(OC)c3)nc2/C=C/C(=O)O)cc1
InChIKey: DGJQLSJCNGPQKI-CZIZESTLSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 551.71, ALogP 6.47, HBA 6, HBD 1, PSA 100.94, QED 0.12
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCCC1
InChIKey: DRLORKBIDYIINM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 397.44, ALogP 0.59, HBA 10, HBD 2, PSA 140.88, QED 0.59
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: KFNRGFZWGOCXDB-QVTSOHHYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 540.55, ALogP 6.21, HBA 4, HBD 0, PSA 45.14, QED 0.32
Compound (SMILES): CCCCCCCCCCCCOc1ccc(C[S+]([O-])c2cccc(C(=O)O)c2)nc1/C=C/C(=O)O
InChIKey: ORKPEVLNPAHWMH-FBMGVBCBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 515.67, ALogP 6.49, HBA 5, HBD 2, PSA 119.78, QED 0.13
Compound (SMILES): CN(C)Cc1c(-c2n[nH]c(-c3ccncc3)n2)nnn1-c1nonc1N
InChIKey: IHWFBMNLKOVSMS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.35, ALogP 0.14, HBA 11, HBD 2, PSA 153.35, QED 0.51
Compound (SMILES): Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1
InChIKey: YIBIAWNWSWZFSR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.42, ALogP 1.07, HBA 11, HBD 2, PSA 153.35, QED 0.5
Compound (SMILES): C[C@H](CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: KLNREZJWLLCYLH-ZADIWHOSSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 659.79, ALogP 5.77, HBA 6, HBD 3, PSA 125.65, QED 0.12
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3c[nH]nc3c2)CC1
InChIKey: JRGQURVZDDDHRO-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 376.53, ALogP 2.84, HBA 4, HBD 1, PSA 69.3, QED 0.87
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3[nH]nnc3c2)CC1
InChIKey: VFFKMBWTNDMDTC-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 377.51, ALogP 2.23, HBA 5, HBD 1, PSA 82.19, QED 0.86
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3oc(O)nc3c2)CC1
InChIKey: YXVPQTLPRNPREV-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 393.51, ALogP 2.81, HBA 6, HBD 1, PSA 86.88, QED 0.84
Compound (SMILES): CCCCCCP(=O)(O)CCCN
InChIKey: QVUUPQCCYOPHFY-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 207.25, ALogP 2.19, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])c3ccccc3)nc2/C=C/C(=O)O)cc1
InChIKey: TVIQQYHCTWKNSI-XUTLUUPISA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 521.68, ALogP 6.46, HBA 5, HBD 1, PSA 91.71, QED 0.13
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSc3ccccc3)nc2/C=C/C(=O)O)cc1
InChIKey: IEAWAELQXKPWMK-XUTLUUPISA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 505.68, ALogP 7.44, HBA 5, HBD 1, PSA 68.65, QED 0.12
Compound (SMILES): COc1cc(OCCCc2c[nH]cn2)ccc1/C(C)=N/O.O=C(O)/C=C\C(=O)O
InChIKey: IILPHTVBNROBAS-CISZNTJMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 289.34, ALogP 2.63, HBA 5, HBD 2, PSA 79.73, QED 0.36
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: USAPHJIFUDXNQZ-QFIPXVFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 486.79, ALogP 5.75, HBA 2, HBD 1, PSA 57.61, QED 0.46
Compound (SMILES): Cn1c(-c2ccccc2)c(CCc2ccccc2)c2cc(CC(=O)O)ccc21
InChIKey: WZQIEDOAGLXZGR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 369.46, ALogP 5.26, HBA 2, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)O)c(C)c1
InChIKey: NYCMUFDITDOGCI-QHCPKHFHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 466.38, ALogP 5.4, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(NS(=O)(=O)c4ccccc4)c3)nc2/C=C/C(=O)O)cc1
InChIKey: RBPUZTZVWZKYTO-ZNTNEXAZSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 660.86, ALogP 8.24, HBA 7, HBD 2, PSA 114.82, QED 0.06
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])c3cccc(CS(=O)(=O)C(F)(F)F)c3)nc2/C=C/C(=O)O)cc1
InChIKey: SVQXSWOXOXCOBS-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 667.77, ALogP 6.89, HBA 7, HBD 1, PSA 125.85, QED 0.09
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1F.O=C(O)/C=C\C(=O)O
InChIKey: JNSSFAAVCDXTML-OQTHTTPHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 277.3, ALogP 2.76, HBA 4, HBD 2, PSA 70.5, QED 0.37
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])c3cccc(N(C)C)c3)nc2/C=C/C(=O)O)cc1
InChIKey: SKIWSDMQBJOXJH-XUTLUUPISA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 564.75, ALogP 6.52, HBA 6, HBD 1, PSA 94.95, QED 0.11
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)Cc1ccc(Cl)cc1Cl
InChIKey: LLJKKBFAUZGPRS-QFIPXVFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 493.23, ALogP 6.45, HBA 2, HBD 1, PSA 40.54, QED 0.39
Compound (SMILES): CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: JJUUTJCZMGZJDZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha expressed in COS1 cells assessed as inhibition of NEt-TMN-induced luciferase activity after 18 hrs by reporter gene assay relative to LGD1069
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.6, ALogP 6.25, HBA 5, HBD 1, PSA 75.55, QED 0.47
Compound (SMILES): Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NVUDDRWKCUAERS-PNHWDRBUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against adenosine deaminase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 266.26, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): CN1c2ccc([N+](=O)[O-])cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: SXKPGYKPQPYJER-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at RXRbeta expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 483.57, ALogP 6.89, HBA 5, HBD 1, PSA 96.04, QED 0.32
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(CC3CC3)c3ncc(C(=O)O)cn3)ccc21
InChIKey: IONNZWGEVFITGF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of RXRalpha (unknown origin)
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.5, ALogP 5.07, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CCN(CC)Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N
InChIKey: OCWDXQCACNMUFD-DJKKODMXSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.4, ALogP 0.23, HBA 11, HBD 2, PSA 153.24, QED 0.41
Compound (SMILES): NCCCP(=O)(O)CC1CC1
InChIKey: HQSBHQANKBKJRB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 177.18, ALogP 1.02, HBA 2, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): CC(C)(C)P(=O)(O)CCCN
InChIKey: VIBQEGACMHQJPJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 179.2, ALogP 1.4, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(N(C)C)c3)nc2/C=C/C(=O)O)cc1
InChIKey: XMGUQHOUZUGVOE-XUTLUUPISA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 548.75, ALogP 7.51, HBA 6, HBD 1, PSA 71.89, QED 0.11
Compound (SMILES): CCc1cc(Cl)ccc1C(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MARHVGALSWDOTH-QHCPKHFHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 500.82, ALogP 6, HBA 2, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)nc1Cl
InChIKey: SJZOQMIIUGGYES-SFHVURJKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 508.2, ALogP 5.49, HBA 3, HBD 1, PSA 70.5, QED 0.43
Compound (SMILES): O=C1CSC(=O)N1Cc1ccc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c1
InChIKey: SANVBTUOCRVCNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.54, ALogP 5.82, HBA 3, HBD 1, PSA 53.17, QED 0.42
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(NS(=O)(=O)C(F)(F)F)c3)nc2/C=C/C(=O)O)cc1
InChIKey: LSKLXRDETNUYTD-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 652.76, ALogP 7.7, HBA 7, HBD 2, PSA 114.82, QED 0.08
Compound (SMILES): O=C(O)Cc1ccc2[nH]cc(CCc3ccccc3)c2c1
InChIKey: RORSMSQYKWAPHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 3.58, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: GYAMYUHLMICRFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 251.28, ALogP 3.46, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)c(C)c1.O=C(O)/C=C\C(=O)O
InChIKey: LWJWESWNOAFPJV-YIAOHYOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 273.34, ALogP 2.93, HBA 4, HBD 2, PSA 70.5, QED 0.37
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)cc1I
InChIKey: VDDYVFMQYDQDHX-NRFANRHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 598.66, ALogP 6.05, HBA 2, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): COc1ccc(CCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2CCC(=O)O)cc1
InChIKey: MKLUISASNGYFMO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.62, ALogP 5.64, HBA 6, HBD 2, PSA 105.95, QED 0.25
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)cc1Br
InChIKey: PIQBWENMTWBTGR-NRFANRHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 551.66, ALogP 6.2, HBA 2, HBD 1, PSA 57.61, QED 0.38
Compound (SMILES): CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: YMGLMEIZDQKJBW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 282.3, ALogP 3.56, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)C(Cc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: ZZKSWBHOVWIYTG-AKQSQHNNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.53, ALogP 3.34, HBA 4, HBD 3, PSA 112.57, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: VZXZQIBVXSJQPK-ZOBUZTSGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.56, ALogP 2.39, HBA 6, HBD 4, PSA 150.9, QED 0.3
Compound (SMILES): NCCCP(=O)(O)CN
InChIKey: OXYYFALHJULFJL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 152.13, ALogP -0.48, HBA 3, HBD 3, PSA 89.34, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)c1ccc(Cl)cc1Cl
InChIKey: XMMKWKCRNSDLHZ-NRFANRHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 479.2, ALogP 6.46, HBA 2, HBD 1, PSA 40.54, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc2[nH]c(-c3ccccc3)c(Cc3ccccc3)c2c1
InChIKey: HLCLEWIBFDVEJQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of peroxisome proliferator activated receptor gamma
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 5.05, HBA 1, HBD 2, PSA 53.09, QED 0.53
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c1
InChIKey: DNAVCEWWLVSXHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 369.46, ALogP 5.64, HBA 1, HBD 2, PSA 53.09, QED 0.44
Compound (SMILES): COc1ccc(CCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIKey: NZOMGQLHRLMLHL-FYWRMAATSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 507.61, ALogP 5.72, HBA 6, HBD 2, PSA 105.95, QED 0.21
Compound (SMILES): O=C(O)Cc1ccc2[nH]c(-c3ccccc3)c(-c3ccccc3)c2c1
InChIKey: ZXOGUOKCMZNGQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 5.13, HBA 1, HBD 2, PSA 53.09, QED 0.55
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1C
InChIKey: QMOIXXVAVNPZJY-LDADJPATSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 273.34, ALogP 2.93, HBA 4, HBD 2, PSA 70.5, QED 0.37