lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: QBYWTLIASGXCDV-ZHACJKMWSA-N
Target: Biliverdin-producing heme oxygenase (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q9AH50
Assay: Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expressed in Escherichia coli BL21(DE3) pLysS by spectrofluorimetric analysis
Measurement: Kd = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 282.3, ALogP 3.01, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: YFMUIJSWDDJFSN-UHFFFAOYSA-N
Target: Biliverdin-producing heme oxygenase (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q9AH50
Assay: Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expressed in Escherichia coli BL21(DE3) pLysS by spectrofluorimetric analysis
Measurement: Kd = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 358.36, ALogP 4.16, HBA 5, HBD 1, PSA 89.54, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=N)N)cc1
InChIKey: KGSVTIOPRMVDLA-NTUHNPAUSA-N
Target: Biliverdin-producing heme oxygenase (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q9AH50
Assay: Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expressed in Escherichia coli BL21(DE3) pLysS by spectrofluorimetric analysis
Measurement: Kd = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 205.26, ALogP 0.57, HBA 3, HBD 3, PSA 77.5, QED 0.38
Compound (SMILES): O=C1C=C(Nc2ccccc2O)c2ccccc2C1=O
InChIKey: BNOCMOBNZBUGRY-UHFFFAOYSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa MPAO1 wild type apo heme oxygenase by spectrofluorimetric analysis
Measurement: Kd = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 265.27, ALogP 2.61, HBA 4, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O=C(NNC(=O)c1ccncc1)c1ccncc1
InChIKey: HDADCMZPLLONGB-UHFFFAOYSA-N
Target: Biliverdin-producing heme oxygenase (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q9AH50
Assay: Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expressed in Escherichia coli BL21(DE3) pLysS by spectrofluorimetric analysis
Measurement: Kd = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 242.24, ALogP 0.55, HBA 4, HBD 2, PSA 83.98, QED 0.75
Compound (SMILES): CC(C)c1ccccc1Nc1nc(SCc2cccs2)n[nH]1
InChIKey: QMNSHLAPQLBIGP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant Mn2+-MetAP2
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 330.48, ALogP 5.03, HBA 5, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): CC(C)c1ccccc1Nc1nnc(SCc2ccco2)[nH]1
InChIKey: QCOPJYWOSKSQNT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O08663
Assay: Inhibition of mouse recombinant MetAP2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.41, ALogP 4.56, HBA 5, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): CC(C)c1ccccc1Nc1nnc(SCc2ccoc2)[nH]1
InChIKey: WBEWXICVXWDFIC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O08663
Assay: Inhibition of mouse recombinant MetAP2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.41, ALogP 4.56, HBA 5, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1O
InChIKey: PXOHQDXKTGGDLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 332.36, ALogP 4.38, HBA 4, HBD 3, PSA 70.59, QED 0.65
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1[N+](=O)[O-]
InChIKey: FYNVJEWGKOWZIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.36, ALogP 4.58, HBA 5, HBD 2, PSA 93.5, QED 0.53
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(O)cc2NC3=O)ccc1N
InChIKey: CAJKSJQSVCOHBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 > 59300 nM (pChEMBL 4.2270002365112305)
Descriptors: MW 347.37, ALogP 3.96, HBA 5, HBD 4, PSA 96.61, QED 0.42
Compound (SMILES): COc1ccc2c(c1)NC(=O)c1ccc(-c3ccc(N)c(OC)c3)cc1N2
InChIKey: IKBCATXQFWJEDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 > 59300 nM (pChEMBL 4.2270002365112305)
Descriptors: MW 361.4, ALogP 4.26, HBA 5, HBD 3, PSA 85.61, QED 0.61
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(N4CCCS4(=O)=O)cc2NC3=O)ccc1N
InChIKey: UTLBOABGOPSOKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.52, ALogP 3.79, HBA 6, HBD 3, PSA 113.76, QED 0.52
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(N4CCCC4=O)cc2NC3=O)ccc1N
InChIKey: PYUHDLKZSFHNLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.47, ALogP 4.38, HBA 5, HBD 3, PSA 96.69, QED 0.55
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2cc(N)ccc2NC3=O)ccc1N
InChIKey: DWIPJLDMMUUBRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.39, ALogP 3.84, HBA 5, HBD 4, PSA 102.4, QED 0.53
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2cc(N4CCOCC4)ccc2NC3=O)ccc1N
InChIKey: ZVVZHIBPLVZQPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 416.48, ALogP 4.09, HBA 6, HBD 3, PSA 88.85, QED 0.56
Compound (SMILES): COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3ccc(N)c(OC)c3)cc1N2
InChIKey: UKFROVUCAJTDIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.44, ALogP 3.97, HBA 6, HBD 3, PSA 102.68, QED 0.45
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)N(C)C)cc2NC3=O)ccc1N
InChIKey: ZSBZMBUCPBGUQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.48, ALogP 3.88, HBA 5, HBD 3, PSA 96.69, QED 0.56
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: OOCDOHDNMUQTAH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora2 by radiometric assay
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 549.63, ALogP 5.27, HBA 7, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: UWHWQUTVFLDMPJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora2 by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CCC(=O)N(C)C)cc2NC3=O)ccc1N
InChIKey: WHMIBQROUTYNFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 430.51, ALogP 4.27, HBA 5, HBD 3, PSA 96.69, QED 0.53
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CCC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: PGZHCVLSYNCIRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 > 59300 nM (pChEMBL 4.2270002365112305)
Descriptors: MW 563.66, ALogP 5.66, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2cc(CC(=O)N(C)C)ccc2NC3=O)ccc1N
InChIKey: IOEYFAWMWVZAOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 416.48, ALogP 3.88, HBA 5, HBD 3, PSA 96.69, QED 0.56
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2cc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)ccc2NC3=O)ccc1N
InChIKey: FNXFVMLVCXXTQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against HeLa cells by MTS assay
Measurement: EC50 > 59300 nM (pChEMBL 4.2270002365112305)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): O=C(NC1CCCC1)Oc1cccc(C(=O)c2nc3ccccc3o2)c1
InChIKey: CXCVLQHCAPSSLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.37, ALogP 4.09, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): O=C(NC1CCCC1)Oc1cccc(C(=O)c2nc3ccccc3s2)c1
InChIKey: PVIVDGJGEXYCSR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 366.44, ALogP 4.56, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): COc1cccc(C2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIKey: LORGBPUOJISMFM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at human LXRbeta by Gal4 transactivation assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 492.91, ALogP 6.02, HBA 5, HBD 0, PSA 51.13, QED 0.44
Compound (SMILES): COc1cccc([C@H]2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIKey: LORGBPUOJISMFM-HSZRJFAPSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at human LXRbeta by Gal4 transactivation assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 492.91, ALogP 6.02, HBA 5, HBD 0, PSA 51.13, QED 0.44
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIKey: QFPFADQBVCQGIH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 476.45, ALogP 5.51, HBA 5, HBD 0, PSA 51.13, QED 0.46
Compound (SMILES): COc1cccc(C2SC(c3ccc(C)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIKey: JBJCOXFQDYYDCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.49, ALogP 5.68, HBA 5, HBD 0, PSA 51.13, QED 0.48
Compound (SMILES): COc1ccccc1C1SC(c2ccc(Cl)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIKey: OAGHMLOTIYBLDR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 462.88, ALogP 6.02, HBA 4, HBD 0, PSA 41.9, QED 0.48
Compound (SMILES): COc1cc(F)ccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIKey: SANUVDQUZBJEFO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.42, ALogP 5.64, HBA 4, HBD 0, PSA 41.9, QED 0.47
Compound (SMILES): O=C(c1c(F)cc(F)cc1F)N1N=C(c2ccc(F)cc2)SC1c1ccccc1OC(F)F
InChIKey: NEYYMHOBVMYCFZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.41, ALogP 6.09, HBA 4, HBD 0, PSA 41.9, QED 0.41
Compound (SMILES): O=C(c1c(F)cc(F)cc1F)N1N=C(c2ccc(Cl)cc2)SC1c1cccc2c1OC(F)(F)O2
InChIKey: IUOGEZKRWWZZDU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.84, ALogP 6.33, HBA 5, HBD 0, PSA 51.13, QED 0.38
Compound (SMILES): COc1cccc(C2SC(c3ccc(Cl)cc3)=NN2C(=O)c2ccc(F)cc2F)c1OC
InChIKey: KGAJHUFABOMAGA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 474.92, ALogP 5.89, HBA 5, HBD 0, PSA 51.13, QED 0.46
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)c(F)c3)=NN2C(=O)c2cccc(F)c2)c1OC
InChIKey: ZMVRODFTWKZWCS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 458.46, ALogP 5.37, HBA 5, HBD 0, PSA 51.13, QED 0.52
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)cc(F)c2)c1OC
InChIKey: VZTOPZAXDXYSBN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 458.46, ALogP 5.37, HBA 5, HBD 0, PSA 51.13, QED 0.52
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)ccc2C)c1OC
InChIKey: VKBIQBUYQXDRMY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.5, ALogP 5.54, HBA 5, HBD 0, PSA 51.13, QED 0.51
Compound (SMILES): COc1cc(F)c(C(=O)N2N=C(c3ccc(F)cc3)SC2c2cccc(OC)c2OC)c(F)c1
InChIKey: SPEZOWKRIVQCNP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.49, ALogP 5.38, HBA 6, HBD 0, PSA 60.36, QED 0.47
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2c(F)cc(Br)cc2F)c1OC
InChIKey: MOOQLWMHXDNZEH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 537.36, ALogP 6.13, HBA 5, HBD 0, PSA 51.13, QED 0.39
Compound (SMILES): COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)c(F)c(OC)c2F)c1OC
InChIKey: HBEVEKLDXZVCSW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 506.48, ALogP 5.52, HBA 6, HBD 0, PSA 60.36, QED 0.33
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: XXOSNTFGLAKMFZ-GHXNOFRVSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 331.37, ALogP 3.13, HBA 5, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CO1
InChIKey: ACYNJBAUKQMZDF-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.54, ALogP 6.07, HBA 3, HBD 0, PSA 38.83, QED 0.14
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1COC(C)(C)O1
InChIKey: ZWEJNTPCOYFONY-GKFVBPDJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum membrane fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 418.62, ALogP 6.83, HBA 4, HBD 0, PSA 44.76, QED 0.16
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CCCCO1
InChIKey: ZQIZHDKTSINYDM-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum membrane fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 402.62, ALogP 7.24, HBA 3, HBD 0, PSA 35.53, QED 0.15
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1CCOCC1
InChIKey: HVIDCXPJHBULQW-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.59, ALogP 6.85, HBA 3, HBD 0, PSA 35.53, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCC1OCC(C)(C)CO1
InChIKey: LUOSPTFXHTWCME-GKFVBPDJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum membrane fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 446.67, ALogP 7.46, HBA 4, HBD 0, PSA 44.76, QED 0.13
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccc2c(c1)OCO2
InChIKey: BFQQYXZIMKNZNI-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 438.61, ALogP 7.6, HBA 4, HBD 0, PSA 44.76, QED 0.15
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1
InChIKey: SGFJJNBUMXQSMU-PDBXOOCHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum membrane fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.5, ALogP 5.52, HBA 3, HBD 0, PSA 38.83, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1
InChIKey: LOGTZDQTPQYKEN-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.52, ALogP 5.74, HBA 3, HBD 0, PSA 38.83, QED 0.16
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OCC1CO1
InChIKey: FWEHVPCBXKCYHE-FPLPWBNLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum membrane fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.48, ALogP 5.19, HBA 3, HBD 0, PSA 38.83, QED 0.18
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1CCCCO1
InChIKey: DJZYWZIMMYMFKD-PDBXOOCHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 376.58, ALogP 6.69, HBA 3, HBD 0, PSA 35.53, QED 0.18
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1CCCCO1
InChIKey: HZIILTWVXRITKV-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 378.6, ALogP 6.91, HBA 3, HBD 0, PSA 35.53, QED 0.17
Compound (SMILES): O=C(OCC1CCCCO1)c1ccc(-c2ccccc2)cc1
InChIKey: BERILCHDIJGQJW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 296.37, ALogP 4.08, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C(OCC1CCCCO1)c1ccccc1
InChIKey: QEXRPTJIVSKKTN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 220.27, ALogP 2.41, HBA 3, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1COC(C)(C)O1
InChIKey: CZMHRLSQLJOUTI-GKFVBPDJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.63, ALogP 6.4, HBA 3, HBD 1, PSA 47.56, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1CO1
InChIKey: ACYNJBAUKQMZDF-NZRYSPDRSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 360.54, ALogP 6.07, HBA 3, HBD 0, PSA 38.83, QED 0.14
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H]1CO1
InChIKey: ACYNJBAUKQMZDF-HUDVFFLJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.54, ALogP 6.07, HBA 3, HBD 0, PSA 38.83, QED 0.14
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1COC(C)(C)O1
InChIKey: ZWEJNTPCOYFONY-FBDUAZINSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.62, ALogP 6.83, HBA 4, HBD 0, PSA 44.76, QED 0.16
Compound (SMILES): O=C1NC(=O)c2c1c1c(O)ccc(O)c1c1[nH]c3ccc(O)cc3c21
InChIKey: PXQCMDZPBGJDLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 334.29, ALogP 2.47, HBA 5, HBD 5, PSA 122.65, QED 0.25
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@@H]1CCCO1
InChIKey: QQFFLHVQHLWKTA-UGLSNKNVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum membrane fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 387.61, ALogP 6.43, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H]1CCCO1
InChIKey: QQFFLHVQHLWKTA-XSQXPFHXSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum membrane fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 387.61, ALogP 6.43, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): O=c1[nH]c2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: ISMLHIIGSRUCOQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 261.28, ALogP 2.87, HBA 3, HBD 1, PSA 50.68, QED 0.57
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(=O)[nH]c2ccccc23)c1
InChIKey: KHYUWCCULSYNJP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 275.31, ALogP 3.18, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(=O)[nH]c2ccccc23)cc1
InChIKey: KTONIIHJBREXRC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 275.31, ALogP 3.18, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(=O)[nH]c2ccccc23)cc1
InChIKey: GCANLAFNZTWZHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 291.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): COc1cccc(-n2cc3c(n2)c(=O)[nH]c2ccccc23)c1
InChIKey: QCEZYGVYMOEOOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 291.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2c2cn(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: FWRCGWZCYORBRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 306.28, ALogP 2.78, HBA 5, HBD 1, PSA 93.82, QED 0.45
Compound (SMILES): COc1cccc(-n2cc3c(n2)c(N)nc2ccccc23)c1
InChIKey: POCGSYFXHADFKF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 290.33, ALogP 3.16, HBA 5, HBD 1, PSA 65.96, QED 0.62
Compound (SMILES): CC(=O)Nc1nc2ccccc2c2cn(-c3cccc(C)c3)nc12
InChIKey: IYLGSFHIUVSCPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 316.36, ALogP 3.84, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): CC(=O)Nc1nc2ccccc2c2cn(-c3ccc(C)cc3)nc12
InChIKey: NJHFXFSXKRPREQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 316.36, ALogP 3.84, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(NC(C)=O)nc2ccccc23)cc1
InChIKey: ROEZGKWFGFFSDT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2875 nM (pChEMBL 5.539999961853027)
Descriptors: MW 332.36, ALogP 3.54, HBA 5, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC(=O)c2ccccc2)nc2ccccc23)c1
InChIKey: OJHDOIIUJLKKAH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 378.44, ALogP 5.13, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(NC(=O)c2ccccc2)nc2ccccc23)cc1
InChIKey: ZARLKOOVPRBBPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.44, ALogP 5.13, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(NC(=O)c2ccccc2)nc2ccccc23)cc1
InChIKey: RPXVQXPLNOJZBB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.43, ALogP 4.83, HBA 5, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC(=O)Cc2ccccc2)nc2ccccc23)c1
InChIKey: DBRXZRAXWRCYDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.46, ALogP 5.06, HBA 4, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(NC(=O)Cc2ccccc2)nc2ccccc23)cc1
InChIKey: YYTTWBPSCWWTLX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.46, ALogP 4.76, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1
InChIKey: UWPDTDVAOYNNDB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP accumulation
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 454.53, ALogP 6.34, HBA 4, HBD 1, PSA 59.81, QED 0.33
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC(=O)C(c2ccccc2)c2ccccc2)nc2ccccc23)c1
InChIKey: IJNNXEYCDPZTQQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 468.56, ALogP 6.65, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC(=O)NCc2ccccc2)nc2ccccc23)c1
InChIKey: PBQVUIVQXYVIJY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 407.48, ALogP 5.2, HBA 4, HBD 2, PSA 71.84, QED 0.43
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2ccccc23)cc1
InChIKey: JCUWQJFWEUGAOQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP accumulation
Measurement: EC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 498.54, ALogP 6.07, HBA 6, HBD 0, PSA 77.32, QED 0.27
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OC)CCC[C@@H]3[C@H]12.[Na+]
InChIKey: WBBLNUXCEPCAJP-OUXBVPBESA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 263.29, ALogP 1.31, HBA 3, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](CCC[C@H]3OCC)[C@H]12.[Na+]
InChIKey: HZMWAVUXXUCHPN-JVKNUYGESA-M
Target: Beta-lactamase SHV-1 (SINGLE PROTEIN), Escherichia coli
UniProt: P0AD63
Assay: Inhibition of Escherichia coli SHV1
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 277.32, ALogP 1.7, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCC)CCC[C@@H]3[C@H]12.[Na+]
InChIKey: HZMWAVUXXUCHPN-QKEDSHGTSA-M
Target: Beta-lactamase SHV-1 (SINGLE PROTEIN), Escherichia coli
UniProt: P0AD63
Assay: Inhibition of Escherichia coli SHV1
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 277.32, ALogP 1.7, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OC(C)C)CCC[C@@H]3[C@H]12.[Na+]
InChIKey: PNUQMABLNNUPOY-BWVPWLLNSA-M
Target: Beta-lactamase SHV-1 (SINGLE PROTEIN), Escherichia coli
UniProt: P0AD63
Assay: Inhibition of Escherichia coli SHV1
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 291.35, ALogP 2.09, HBA 3, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](CCC[C@H]3OCCCC)[C@H]12.[Na+]
InChIKey: TWEAPWJQQUWQDI-IANGBUJVSA-M
Target: Beta-lactamase SHV-1 (SINGLE PROTEIN), Escherichia coli
UniProt: P0AD63
Assay: Inhibition of Escherichia coli SHV1
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 305.37, ALogP 2.48, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCCC)CCC[C@@H]3[C@H]12.[Na+]
InChIKey: TWEAPWJQQUWQDI-JOOCRRRBSA-M
Target: Beta-lactamase SHV-1 (SINGLE PROTEIN), Escherichia coli
UniProt: P0AD63
Assay: Inhibition of Escherichia coli SHV1
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 305.37, ALogP 2.48, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCF)CCC[C@@H]3[C@H]12.[Na+]
InChIKey: VQSDMMDAIZMJTB-NFEGRHGHSA-M
Target: Beta-lactamase SHV-1 (SINGLE PROTEIN), Escherichia coli
UniProt: P0AD63
Assay: Inhibition of Escherichia coli SHV1
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 295.31, ALogP 1.65, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCC#N)CCC[C@@H]3[C@H]12.[Na+]
InChIKey: FEEGSOOJJJPTGS-KSWHNIOUSA-M
Target: Beta-lactamase SHV-1 (SINGLE PROTEIN), Escherichia coli
UniProt: P0AD63
Assay: Inhibition of Escherichia coli SHV1
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.33, ALogP 1.59, HBA 4, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: VXPBYVGXCVDFLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.39, ALogP 4.27, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: JKQCQYBXDQPJNC-LJAQVGFWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 502.7, ALogP 6.76, HBA 5, HBD 1, PSA 71.16, QED 0.43
Compound (SMILES): NC[C@@H]1C[C@@H]1C(=O)O
InChIKey: QUFMERRXRMSAPZ-IMJSIDKUSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28476
Assay: Full agonist activity against human rho-2 subunit GABA-C receptor expressed in Xenopus oocytes
Measurement: EC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 115.13, ALogP -0.33, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CP(=O)(O)C1=CCNCC1
InChIKey: MFUKVPOVVKKLRQ-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 161.14, ALogP 0.76, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: ZRCUKBVXFDZBKP-XJEBPGRNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Agonist activity at human NPSR Ile107 expressed in HEK293 cells assessed as induction of calcium mobilization after 30 mins
Measurement: EC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 2187.52
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1
InChIKey: UOORQSPLBHUQDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 254.25, ALogP 0.96, HBA 7, HBD 3, PSA 123.83, QED 0.59
Compound (SMILES): Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: PAZNMSHBVDFVSA-NNYOOSKESA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 286.42, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: CJOYXTISFFPSGA-OHOMDISFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Antagonist activity at mouse NPSR expressed in HEK293 cells assessed as inhibition of 10 nM hNPS-induced calcium mobilization
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 2215.57
Compound (SMILES): C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XMIXAXLPZCFFCG-YWWFIXNNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.61, ALogP 4.72, HBA 3, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](C)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LPHVFIFMGROHAK-AQQOVXDJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 420.63, ALogP 4.97, HBA 3, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CC[C@@H]1C2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@H]3[C@@H]2[C@@H]1O
InChIKey: HSINOMROUCMIEA-ABSMMASCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 434.66, ALogP 5.36, HBA 3, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): C[C@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: XMIXAXLPZCFFCG-TWSNYGBESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 406.61, ALogP 4.72, HBA 3, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: OWTHJYUQHWCFSN-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 382.59, ALogP 7.4, HBA 2, HBD 1, PSA 29.46, QED 0.41
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCCC1
InChIKey: MFERCRZCIIIZQD-DHIUTWEWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 410.64, ALogP 8.18, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1
InChIKey: NNWPXGZOIZSJCT-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 382.59, ALogP 7.4, HBA 2, HBD 1, PSA 29.46, QED 0.39
Compound (SMILES): CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: YXYYDNCXLJVCMQ-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.62, ALogP 7.79, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCC1
InChIKey: YXRDKOMUUVDJHX-DHIUTWEWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 410.64, ALogP 8.18, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCCC1
InChIKey: ABRGNAABLFFAJV-DNQXCXABSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 143.3 nM (pChEMBL 6.840000152587891)
Descriptors: MW 424.67, ALogP 8.57, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1
InChIKey: MIBXXFOVSMBLME-JFYHIKNKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 366.55, ALogP 6.78, HBA 2, HBD 1, PSA 29.46, QED 0.46
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: VNIMNSRMCXZDTC-RLXGWWSRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 380.57, ALogP 7.17, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCC1
InChIKey: IMXISWSOLMLUJU-XWBPFNTBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 394.6, ALogP 7.56, HBA 2, HBD 1, PSA 29.46, QED 0.41
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCCC1
InChIKey: KBLJNNCZJNUUHU-CIFQQXJFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 408.63, ALogP 7.95, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): N[C@@H](CC[PH](=O)O)C(=O)O
InChIKey: IDBRULKICVRMNG-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGluR6 receptor expressed HEK293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 167.1, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.48
Compound (SMILES): N[C@@H](CCP(O)(O)=S)C(=O)O
InChIKey: SBYYVZHQFAJJDQ-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGluR6 receptor expressed HEK293 cells assessed as effect on inositol phosphate production
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 199.17, ALogP -0.92, HBA 3, HBD 4, PSA 103.78, QED 0.44
Compound (SMILES): Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIKey: XPRDGKCNHYYXEJ-UHFFFAOYSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.63, ALogP 5.54, HBA 8, HBD 1, PSA 113.4, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: BQTAJAHHYFXDDH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 444.58, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc(=O)[nH]2)cc1
InChIKey: GTRAXVNCZVAHOO-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 497.43, ALogP 4.46, HBA 4, HBD 2, PSA 68.44, QED 0.47