lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCCCC(NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: OWESYYYFYGKROZ-OYKVQYDMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 563.71, ALogP 0.57, HBA 8, HBD 5, PSA 187.44, QED 0.1
Compound (SMILES): CCOC(=O)c1cncn1[C@@H](C)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIKey: XILQKEHRYUALQZ-JTQLQIEISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABA-A alpha-1-beta-2-gamma-2 receptor expressed in Xenopus laevis
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 352.32, ALogP 3.85, HBA 6, HBD 0, PSA 68.84, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CCN)c2)n1
InChIKey: AEWPDVCXMSQUFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 411.94, ALogP 4.97, HBA 4, HBD 3, PSA 84.97, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC1
InChIKey: CQJCMAHTSPVMHW-BJKOFHAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.57, ALogP 4.34, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C(F)F)c2)C[C@H]1C
InChIKey: QGKXETIHOAJKQD-LUQKAGKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish mutant APP FAD isoform
Measurement: ED50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 480.55, ALogP 4.44, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): N=C1CCCC(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)N1
InChIKey: HZHJCKDWMOAWJH-WDOSNPKHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.49, ALogP 2.07, HBA 4, HBD 4, PSA 69.17, QED 0.51
Compound (SMILES): N#Cc1nc(CCCNC2(C(N)=O)CCOCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: IINYBGOIUFXUQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.43, ALogP 2.59, HBA 6, HBD 2, PSA 113.92, QED 0.65
Compound (SMILES): N#Cc1nc(CCCN2CCOC[C@H]2C(N)=O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: CSSISWGEWWLJQI-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.41, ALogP 2.15, HBA 6, HBD 1, PSA 105.13, QED 0.77
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MLCMEJXDYUTCBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor by calcium mobilization assay
Measurement: Kd = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 607.07, ALogP 7.99, HBA 5, HBD 3, PSA 84.97, QED 0.13
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](Nc2ncccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ANSDKCGTAPTVGF-OUPRXKBMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 524.51, ALogP 6.35, HBA 5, HBD 2, PSA 59.07, QED 0.35
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC2=NCCO2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RCZBGEWMFPGPIF-XORNHQRDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 515.5, ALogP 5.43, HBA 5, HBD 2, PSA 54.88, QED 0.5
Compound (SMILES): [K+].[S-]c1nnc(Cc2nc(-c3ccccc3)no2)n1Cc1ccccc1-c1ccccc1
InChIKey: HLUBNFYFYPTODF-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 425.52, ALogP 4.92, HBA 7, HBD 1, PSA 69.63, QED 0.39
Compound (SMILES): [K+].[S-]c1nnc(Cc2ccc(-c3ccccc3)cc2)n1Cc1ccccc1-c1ccccc1
InChIKey: XBECYABGQAQANF-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.58, ALogP 6.54, HBA 4, HBD 1, PSA 30.71, QED 0.31
Compound (SMILES): Cc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
InChIKey: OBVYEGBPRFXGIK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.5, ALogP 4.92, HBA 4, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): Cc1c(F)cccc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
InChIKey: YWFVKBKVLSZRFL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.5, ALogP 4.92, HBA 4, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(S(C)(=O)=O)cc2n1-c1ccccc1
InChIKey: RHPAQPBPLHLIIP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 505.62, ALogP 4.12, HBA 5, HBD 1, PSA 71.41, QED 0.44
Compound (SMILES): CC(C)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: BOEFEPHOQDRYQO-ZONZVBGPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 414.55, ALogP 3.99, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: AJBWZNMIEOMJCC-ZONZVBGPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)n2cccc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: LHBJAKYMCKDZJS-CYBMUJFWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 540.54, ALogP 3.2, HBA 7, HBD 1, PSA 119.38, QED 0.46
Compound (SMILES): C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccoc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: CHWADRKNMBPGOR-GFCCVEGCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 541.52, ALogP 3.58, HBA 7, HBD 1, PSA 127.59, QED 0.45
Compound (SMILES): O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1C[C@@H]2[C@@H](CNS(=O)(=O)C(F)(F)F)[C@@H]2C1
InChIKey: VMYJRISWJUXHKT-PHZGNYQRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 581.59, ALogP 2.32, HBA 7, HBD 1, PSA 122.62, QED 0.43
Compound (SMILES): CC1(C)CC[C@@H](c2cc(F)cc(F)c2)N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)C1=O
InChIKey: FBNCTOZHNJBCSF-UCGGBYDDSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 538.6, ALogP 5.79, HBA 4, HBD 1, PSA 75.19, QED 0.36
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(Cc2ccccc2)c2nnc(-c3ccccc3)n2-c2ccccc21)c1ccccc1
InChIKey: QCPGKOSMIKUZOP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in CHO cells
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 541.66, ALogP 6.05, HBA 5, HBD 0, PSA 71.33, QED 0.25
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(C)N3CCOC(C)(C)C3)ns2)n1
InChIKey: GYSSDDZQJMWYJT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 438.56, ALogP 3.8, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1
InChIKey: QBWKPGNFQQJGFY-YIONKMFJSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 438.56, ALogP 3.8, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(CC(F)(F)F)CC3)C[C@H]2C1
InChIKey: RFNTZDWBOZXHTR-IQCGEYIDSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 529.65, ALogP 4.55, HBA 5, HBD 0, PSA 52.57, QED 0.53
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CN(S(C)(=O)=O)C3)C[C@H]2C1
InChIKey: DBSLHCAGEQCJEH-RIKCKFAHSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.67, ALogP 2.16, HBA 6, HBD 0, PSA 86.71, QED 0.58
Compound (SMILES): CO[C@H](C[C@H](CCN(C)C)C(=O)NO)c1ccc(F)cc1
InChIKey: GFJLMEFPPHUDJE-GXTWGEPZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 298.36, ALogP 1.98, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): CO[C@H](C[C@H](CCN1CCCC1)C(=O)NO)c1ccc(F)cc1
InChIKey: JLKDMLRJHDWPLO-GOEBONIOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 324.4, ALogP 2.51, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): CO[C@H](C[C@H](CCN1CCCCC1)C(=O)NO)c1ccc(F)cc1
InChIKey: XBXNGULBEJMGOC-DOTOQJQBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 338.42, ALogP 2.9, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(C)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: GSCZRFQPQLOHIM-BKUYFWCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.45, ALogP 6.07, HBA 4, HBD 0, PSA 51.13, QED 0.32
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: NKMYLOYLTWTJFZ-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 538.42, ALogP 6.78, HBA 4, HBD 0, PSA 51.13, QED 0.26
Compound (SMILES): CC(C)(C)CC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: ZQUIRXSOJSCSSN-CMPFZWEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 362.51, ALogP 3.57, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: LDWNGJZCOABBTF-SVXFNXITSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 378.51, ALogP 3.89, HBA 4, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)C1CCC1
InChIKey: BRCGNKHUMRXIKW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.45, ALogP 4.33, HBA 6, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)C1CCCC1
InChIKey: TWBLXDMATPNMRQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 392.48, ALogP 4.72, HBA 6, HBD 0, PSA 65.22, QED 0.36
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc(F)c2)o1)c1ccc(F)cc1
InChIKey: YDPIGORIELAHMG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 386.38, ALogP 3.97, HBA 6, HBD 0, PSA 65.22, QED 0.38
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc(F)cc2)o1)c1ccc(F)cc1
InChIKey: USIHGCLJHRTZTF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 386.38, ALogP 3.97, HBA 6, HBD 0, PSA 65.22, QED 0.38
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCCC3)cnc21
InChIKey: VIIZMGFLBGQTJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 446.51, ALogP 3.22, HBA 7, HBD 1, PSA 113.14, QED 0.56
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(N)=O)cnc21
InChIKey: OPULSPRBRMLXIN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 378.39, ALogP 1.69, HBA 7, HBD 2, PSA 135.92, QED 0.6
Compound (SMILES): NCc1ccc(-c2cccc(-c3cc(=O)n(O)c4ncccc34)c2)cc1
InChIKey: PIOHAIWLVIUUNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 343.39, ALogP 3.43, HBA 5, HBD 2, PSA 81.14, QED 0.56
Compound (SMILES): NCc1ccc(-c2cccc(Cc3cc(=O)n(O)c4ncccc34)c2)cc1
InChIKey: HCICIXKQLIBLJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 357.41, ALogP 3.35, HBA 5, HBD 2, PSA 81.14, QED 0.55
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: WJGSEALZNJBISL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]MSP from rat dopamine D4 receptor expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 362.84, ALogP 2.43, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccc([N+](=O)[O-])cc1
InChIKey: RJQLXNPZBURUJK-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 308.3, ALogP 2.75, HBA 4, HBD 2, PSA 114.91, QED 0.57
Compound (SMILES): N#Cc1ccccc1-c1[nH]c(-c2ccncc2)cc1C(N)=O
InChIKey: JXUKYVCAEUCIGB-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 288.31, ALogP 2.71, HBA 3, HBD 2, PSA 95.56, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2[nH]c(-c3ccncc3)cc2C(N)=O)c1
InChIKey: UTYRDAVSIIBKAN-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 288.31, ALogP 2.71, HBA 3, HBD 2, PSA 95.56, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccnc(NCCc2ccccc2)n1)c1ccc(Cl)cc1
InChIKey: YRWUHKDGIZFJAY-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 388.88, ALogP 3.59, HBA 5, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): COCC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F
InChIKey: QUWFPNGUYZNWOB-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.39, ALogP 2.46, HBA 5, HBD 1, PSA 77.15, QED 0.76
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C\C3CC3)c2)N=C1N
InChIKey: SQRMALBFLFFPQZ-OJHVLRHSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.42, ALogP 4.04, HBA 4, HBD 1, PSA 67.92, QED 0.77
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C/C3CC3)c2)N=C1N
InChIKey: SQRMALBFLFFPQZ-IFNMQTAJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 415.42, ALogP 4.04, HBA 4, HBD 1, PSA 67.92, QED 0.77
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC=C(F)F)c2)N=C1N
InChIKey: UHWBHOZJAQBPJW-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 437.39, ALogP 3.87, HBA 5, HBD 1, PSA 77.15, QED 0.5
Compound (SMILES): Cc1cc([C@]2(c3ccc(F)c(OCC(F)F)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: WADUKYMEQUUKLV-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.37, ALogP 3.41, HBA 5, HBD 1, PSA 77.15, QED 0.67
Compound (SMILES): Cc1c(C(=O)NCCN2CCCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZVQZAALGXQRXQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 502.64, ALogP 4.08, HBA 5, HBD 2, PSA 97.43, QED 0.4
Compound (SMILES): Cc1c(C(=O)NCCN2CCCCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QIWATSSWAUUSFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 516.67, ALogP 4.47, HBA 5, HBD 2, PSA 97.43, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2)ccc1OC
InChIKey: LBQMRSNKEUNXMT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: J7IFZ2
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1-c1ccccc1
InChIKey: XOGAWBOINWDZML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccc2C#N)cn1
InChIKey: SQBWTVZMLIARDH-NOWRWYGZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of high affinity TRAP form human platelet PAR1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.61, ALogP 5.36, HBA 6, HBD 1, PSA 101.31, QED 0.56
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: LSHLIINFMYHQMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.33, ALogP 5.1, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C(C)(C)C)cc12
InChIKey: ACHPNNOYBNCORU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 324.42, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: KBMIXEOSQPPORV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 286.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): Br.COc1ccc2cc(C3(O)CN4CCCCC4CO3)ccc2c1
InChIKey: GMDNFVCSNQWWQR-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as [3H] FPP to squalene conversion level after 10 mins by scintillation counting
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 313.4, ALogP 2.88, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): Br.COc1ccc2cc(C3(O)CN(C)C4CCCCC4O3)ccc2c1
InChIKey: PEBALRVJFPEHEI-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as [3H] FPP to squalene conversion level after 10 mins by scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.42, ALogP 3.27, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)Cc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: SSOHGBNXAJRVMB-LJAQVGFWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 532.72, ALogP 6.36, HBA 5, HBD 2, PSA 75.99, QED 0.25
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3cc(C(=O)O)ccc3CNc3cccc(C(=N)N)c3)cc2)CC1
InChIKey: OLXNMGAZOATHQI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 500.6, ALogP 3.68, HBA 6, HBD 5, PSA 134.78, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cccc(C(=N)N)c1
InChIKey: JMIBJLFDRUJLEX-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.45, ALogP 2.36, HBA 5, HBD 4, PSA 125.5, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CNS(=O)(=O)NC(=O)N3CCCC3)c2)n1
InChIKey: FHRDHKHMIBNIGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 574.11, ALogP 4.61, HBA 6, HBD 4, PSA 137.46, QED 0.33
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)cc3)c(CN)c(C)nc2n1
InChIKey: NIMUNPIVQZITIV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 378.86, ALogP 4.49, HBA 5, HBD 1, PSA 65.44, QED 0.57
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1O
InChIKey: FESOWBQMOCAPBN-VHEBQXMUSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 404.43, ALogP 3.76, HBA 8, HBD 3, PSA 141.31, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCCCCCN(C)CCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZWEUSOIZQIEIES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 = 3037 nM (pChEMBL 5.519999980926514)
Descriptors: MW 564.99, ALogP 6.77, HBA 5, HBD 2, PSA 76.18, QED 0.21
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FWQQPWRIPPMKHB-LRAJWGHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 474.45, ALogP 5.18, HBA 3, HBD 2, PSA 64.35, QED 0.57
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H](C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FWQQPWRIPPMKHB-VTJXTGGHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 474.45, ALogP 5.18, HBA 3, HBD 2, PSA 64.35, QED 0.57
Compound (SMILES): [K+].[S-]c1nnc(Cc2nc(-c3ccccc3)no2)n1CCCn1ccnc1
InChIKey: BAXRVGRDGJABKN-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 367.44, ALogP 2.49, HBA 9, HBD 1, PSA 87.45, QED 0.51
Compound (SMILES): [K+].[S-]c1nnc(CCc2nc(-c3ccccc3)no2)n1CCCn1ccnc1
InChIKey: GZQMUVZAFLUHNH-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.47, ALogP 2.69, HBA 9, HBD 1, PSA 87.45, QED 0.47
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
InChIKey: YACCYGYSITWPFD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.52, ALogP 4.71, HBA 3, HBD 1, PSA 37.27, QED 0.51
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c3OCO4)n2)c1
InChIKey: YZQWWQPQOLRGER-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 384.42, ALogP 3.1, HBA 8, HBD 2, PSA 102.44, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCCC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: QWTULUQEUAAAGP-MPFGFTFXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 440.59, ALogP 4.53, HBA 4, HBD 2, PSA 56.59, QED 0.61
Compound (SMILES): O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCCC(CCNS(=O)(=O)C(F)(F)F)C1
InChIKey: LDWKJEMTUZWRTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 597.63, ALogP 3.25, HBA 7, HBD 1, PSA 122.62, QED 0.4
Compound (SMILES): COc1ccc2c(c1)cc(S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1)n2S(=O)(=O)c1ccccc1F
InChIKey: PACLTQUNLBYGBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 613.63, ALogP 2.87, HBA 8, HBD 1, PSA 131.85, QED 0.39
Compound (SMILES): CO/N=C1\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]2C1(C)C
InChIKey: ZVNAOYPTGIUYRO-NLXZVWKGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-3H]-cortisol to cortisone by scintillation counting
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 497.72, ALogP 7.05, HBA 4, HBD 1, PSA 75.96, QED 0.41
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(CC(F)F)CC3)C[C@H]2C1
InChIKey: IDSHXLDGGWIGBW-IQCGEYIDSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.66, ALogP 4.25, HBA 5, HBD 0, PSA 52.57, QED 0.53
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CN(S(=O)(=O)C4CCCC4)C3)C[C@H]2C1
InChIKey: MPHBRFVEAJJJEM-GYKVFZPVSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 551.76, ALogP 3.48, HBA 6, HBD 0, PSA 86.71, QED 0.5
Compound (SMILES): CO[C@H](C[C@H](CCN1CCOCC1)C(=O)NO)c1ccc(F)cc1
InChIKey: SXZQCUUGWVXDOH-GOEBONIOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 340.4, ALogP 1.75, HBA 5, HBD 2, PSA 71.03, QED 0.56
Compound (SMILES): CO[C@H](C[C@H](CCN1CCCC(CO)C1)C(=O)NO)c1ccc(F)cc1
InChIKey: NGWBJDOGQSUINS-RNYWFIABSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 368.45, ALogP 2.12, HBA 5, HBD 3, PSA 82.03, QED 0.46
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCNC2=O)CC1
InChIKey: AJUFRGDVXUPOOW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.43, ALogP 2.64, HBA 4, HBD 1, PSA 46.5, QED 0.94
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCCNC2=O)CC1
InChIKey: AKYDPJMTCVQONP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.46, ALogP 3.03, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccncc3)nc2c1
InChIKey: TUGHCMGSFGUECE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 448.36, ALogP 5.4, HBA 4, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3cccnc3)nc2c1
InChIKey: GRNIBBYJCDZHSL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.36, ALogP 5.4, HBA 4, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIKey: FIVZLAMKROFZLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: RVISYUPDXKKJLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIKey: QNYPKNGYEMSOEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: NUHXXOFRYNFFKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: SXYLSTFTOJZUGU-GOSISDBHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 5586 nM (pChEMBL 5.25)
Descriptors: MW 395.89, ALogP 2.5, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: NGVSHWHRVJKJGY-GOSISDBHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 430.34, ALogP 3.16, HBA 5, HBD 1, PSA 75.35, QED 0.69
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(C(F)(F)F)C(F)(F)F
InChIKey: LRQKUNQOXNAYLJ-FAAAOKLOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15667.51 nM (pChEMBL 4.804999828338623)
Descriptors: MW 480.46, ALogP 6.76, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: IBZDOZONMHEFDR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 343.35, ALogP 3.23, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: VCRMYMGEPNRPIC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 443.36, ALogP 4.5, HBA 2, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(N)c(OCCF)c2)CC1
InChIKey: BKNYFIGOAVIZIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.45, ALogP 3.29, HBA 5, HBD 1, PSA 64.79, QED 0.55
Compound (SMILES): CCCS(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)Cc1ccccc1
InChIKey: KGKPSDXDDIJGRA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 451.6, ALogP 3.54, HBA 6, HBD 0, PSA 82.23, QED 0.45
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)C1CC1)c1ccc(C#N)cc1
InChIKey: XFFWOIGDSJUTPZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 449.58, ALogP 3.29, HBA 6, HBD 0, PSA 82.23, QED 0.47
Compound (SMILES): Cl.c1ccc(Nc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: VOWWMNAHQCWRRN-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 269.35, ALogP 2.96, HBA 4, HBD 2, PSA 46.18, QED 0.88
Compound (SMILES): Cl.c1ccc(CNc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: HRMMNGRWSQRPNZ-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 283.38, ALogP 2.82, HBA 4, HBD 2, PSA 46.18, QED 0.86
Compound (SMILES): CCN(c1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: AAHSNVCFNUBEDA-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 297.4, ALogP 3.37, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ncc(C(C)(C)C)o2)CCCCC1
InChIKey: GRQMATBKELVAAS-LEWJYISDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 463.57, ALogP 4.11, HBA 5, HBD 3, PSA 87.39, QED 0.55
Compound (SMILES): CNc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: CKDYACSCRUTGHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 426.59, ALogP 3.54, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): CN(C)c1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: DITHSWKFXOPMHH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.59, ALogP 2.9, HBA 9, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIKey: JAEOMAZCAGUYJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.52, ALogP 3.94, HBA 7, HBD 2, PSA 117.16, QED 0.59
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(C(N)=O)cc3)CC2)ncc1Br
InChIKey: JLHZDKWPASMSGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.42, ALogP 4.7, HBA 7, HBD 2, PSA 117.16, QED 0.48
Compound (SMILES): NC(=O)c1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: MKIUMXKJOUBICH-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q99J39
Assay: Inhibition of MCD in mouse hepatocytes by whole cell assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.4, ALogP 2.88, HBA 6, HBD 2, PSA 82.69, QED 0.69
Compound (SMILES): Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2
InChIKey: UVLBAPBHAHFJSY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 353.77, ALogP 4.51, HBA 5, HBD 2, PSA 96.21, QED 0.41
Compound (SMILES): NC(=O)Nc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: GQRHTJLEIISGKP-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 518.64, ALogP 3.85, HBA 8, HBD 4, PSA 125.63, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: FYHRQQABWWQSSJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 517.66, ALogP 4.32, HBA 8, HBD 3, PSA 99.61, QED 0.3
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(O)cc1
InChIKey: ZBYUKWLHYYJBNE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.57, ALogP 4.56, HBA 9, HBD 1, PSA 102.6, QED 0.36
Compound (SMILES): CCCc1c(-c2nc(C3CCCC3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: DFLCDDOFQUFQBZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 529.64, ALogP 5.67, HBA 9, HBD 0, PSA 94.99, QED 0.27
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4ccc(Br)cc43)C2)n1C
InChIKey: HCMQQWOQIHLJGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.46, ALogP 4.61, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4(CCc5ccc(Cl)cc54)C3)n2C)s1
InChIKey: HXLACIAZOWDZEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 474.1, ALogP 5.28, HBA 7, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): C#CCOc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(CC)CC)cc1
InChIKey: VHENJOBTWCOIPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of 5-HT1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.44, HBA 5, HBD 0, PSA 59.73, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccn(C(F)F)c(=O)c1
InChIKey: XKMLYOGTLFCDCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.34, ALogP 2.83, HBA 6, HBD 1, PSA 90.53, QED 0.72
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCC2)c1
InChIKey: ALLBEOBPSZQTFY-IZZQQSIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 328.46, ALogP 3.49, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): CC(C)(c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: VSDXEUDHEKJAHN-CEQLMSFQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 364.49, ALogP 4.1, HBA 3, HBD 1, PSA 55.56, QED 0.87