lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: GVDFGDCUSRRJAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 391.47, ALogP 5.37, HBA 4, HBD 1, PSA 72.56, QED 0.59
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCc3nc(-c4ccccc4)oc3C(F)(F)F)ccc21
InChIKey: ISTCWLKALCYQEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.44, ALogP 6.08, HBA 4, HBD 1, PSA 72.56, QED 0.48
Compound (SMILES): COc1ccc(CNC2CCCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: BIFIZIMMDFSYGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.51, ALogP 5.69, HBA 5, HBD 3, PSA 74.86, QED 0.34
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIKey: OAVQAUQHQJNYKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.45, ALogP 4.14, HBA 6, HBD 3, PSA 101.74, QED 0.42
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(Cl)cc4Cl)oc3C)ccc21
InChIKey: RHBPHZFZEOLCGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 474.38, ALogP 6.72, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(Cl)c(Cl)c4)oc3C)ccc21
InChIKey: SJYFDJBDUNUHJQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 474.38, ALogP 6.72, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2ccncc2)CC1
InChIKey: XBUCCUTXFSPXBI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 583.52, ALogP 4.85, HBA 5, HBD 3, PSA 106.67, QED 0.35
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCc3cc(-c4ccccc4)on3)ccc21
InChIKey: RDUZREOUPIAMIS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.44, ALogP 5.06, HBA 4, HBD 1, PSA 72.56, QED 0.62
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccc(F)cc2)c2ccc(F)cc2)CN2CCC1CC2
InChIKey: XBHYDGIWYCSUSE-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 383.44, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccco3)cc2)CC2CCC1N2C
InChIKey: JHSDPTHVDPIYLW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 325.41, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3cncc(OC)c3)cc1)N2
InChIKey: HFDAIKHXHSHODJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 352.43, ALogP 3.15, HBA 5, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): COc1ccc(C[S+]([O-])C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: OZNBCMBTZBSNTG-CFQCZDIASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 381.47, ALogP 1.51, HBA 5, HBD 1, PSA 102.41, QED 0.75
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCc3ccccc3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: IQCRYQOSRZPNCK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 534.06, ALogP 4.76, HBA 4, HBD 3, PSA 93.78, QED 0.41
Compound (SMILES): CC(NC(=O)[C@@H](C)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)P(=O)(O)CC(CCC(=O)O)C(=O)O
InChIKey: NHGHKWMAKFWPFM-LKSINWNRSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P14900
Assay: Inhibitory activity against MurD from Escherichia coli
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 523.46, ALogP 0.7, HBA 8, HBD 5, PSA 230.31, QED 0.13
Compound (SMILES): COc1ccc(CCC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12
InChIKey: CRDVXBHHBYGMPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 438.48, ALogP 4.72, HBA 6, HBD 3, PSA 101.74, QED 0.39
Compound (SMILES): COc1ccc(CCC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12
InChIKey: RDMYZWYVPIZIKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.47, ALogP 4.75, HBA 6, HBD 3, PSA 95.95, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: SSXWGBNGZDJNOZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 436.56, ALogP 5.55, HBA 3, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2F)CC1
InChIKey: CJDRHQVGEOEZPW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: AHYZNRZNKMJRFI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 568.51, ALogP 5.42, HBA 4, HBD 3, PSA 93.78, QED 0.36
Compound (SMILES): COc1cc(OC)cc(-c2cc3cc(OC)ccc3oc2=O)c1
InChIKey: HRUDYACPKYOIKS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Noradrenaline induced vasorelaxant activity in intact rat aortic rings
Measurement: IC50 = 42650 nM (pChEMBL 4.369999885559082)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.69
Compound (SMILES): O=C(Cc1cccnc1)N1CCN(c2nccc(OCc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: QFJSBOREIXMHNN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.35, ALogP 3.65, HBA 6, HBD 0, PSA 71.45, QED 0.56
Compound (SMILES): Cn1cnc(CC(=O)N2CCN(c3nccc(OCc4ccc(Cl)cc4Cl)n3)CC2)c1
InChIKey: JMGITMLELMVEAI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.35, ALogP 2.99, HBA 7, HBD 0, PSA 76.38, QED 0.56
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccncc1
InChIKey: JGPPIIULPCIITQ-MELADBBJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.43, ALogP 0.56, HBA 6, HBD 1, PSA 117.15, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2ncc[nH]2)CC1
InChIKey: VTJBQJWBRDVWQF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 346.43, ALogP 4.02, HBA 2, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): O=c1oc2c(O)cc(O)cc2cc1-c1cc(O)cc(O)c1
InChIKey: UTRZVEMCMITTIW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Noradrenaline induced vasorelaxant activity in intact rat aortic rings
Measurement: IC50 = 95500 nM (pChEMBL 4.019999980926514)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): O=c1oc2ccc(O)cc2cc1-c1cc(O)cc(O)c1
InChIKey: DKFCOAXLNVHDTF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Noradrenaline induced vasorelaxant activity in intact rat aortic rings
Measurement: IC50 = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CN1CCCC(C(=O)N2CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1
InChIKey: SUNFDEDXSUIBJX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.41, ALogP 3.39, HBA 6, HBD 1, PSA 64.6, QED 0.73
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C(=O)O)c1ccccc1
InChIKey: KTOFVXDFZOKLJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 453.54, ALogP 6.17, HBA 4, HBD 1, PSA 72.56, QED 0.35
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)O
InChIKey: VMJBGOXVNJOYDT-BIIVOSGPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 293.32, ALogP -0.56, HBA 5, HBD 2, PSA 124.49, QED 0.67
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1csc2ccc(Cl)cc12
InChIKey: GUBNROKMFNBDBZ-GRDNDAEWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.98, ALogP 3.04, HBA 6, HBD 1, PSA 104.26, QED 0.74
Compound (SMILES): CN(C(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1)c1ccccc1
InChIKey: ZKILQPVALDHEEU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.59, ALogP 5.57, HBA 3, HBD 0, PSA 41.37, QED 0.4
Compound (SMILES): NC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: WAHIVNCSQSVWPR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 360.46, ALogP 3.39, HBA 3, HBD 1, PSA 64.15, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1F
InChIKey: GZXVJOFFFKEBMN-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 361.38, ALogP 4.63, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C(=O)O)C(=O)O
InChIKey: YJEOTFNYZRJYFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 4.09, HBA 5, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): CCOC(=O)C(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: WJKHDMILMYVVAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 449.5, ALogP 4.57, HBA 6, HBD 1, PSA 98.86, QED 0.38
Compound (SMILES): CC(C)C(C)Nc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: NGLRVVHUAVULTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.41, ALogP 3.02, HBA 7, HBD 1, PSA 100.67, QED 0.83
Compound (SMILES): CCCCc1ccc(-c2nc(CCOc3ccc4c(c3)CCC4C(CC)C(=O)O)c(C)o2)cc1
InChIKey: YHBVPHGRCOVIMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 461.6, ALogP 6.75, HBA 4, HBD 1, PSA 72.56, QED 0.34
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(C(C)(C)C)cc4)oc3C)ccc21
InChIKey: LDACFVHWDBQOOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 461.6, ALogP 6.71, HBA 4, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Cl
InChIKey: GLXFMDTZINFYMM-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 377.83, ALogP 5.14, HBA 3, HBD 2, PSA 67.01, QED 0.52
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2ccsc2)CC1
InChIKey: BKEMKOBEOIMXHN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 588.56, ALogP 5.52, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCCc3nc(-c4ccccc4)oc3C(F)(F)F)ccc21
InChIKey: VDMPSLVDONBYIE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 473.49, ALogP 6.51, HBA 4, HBD 1, PSA 72.56, QED 0.36
Compound (SMILES): CC(C)(C)CNc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: YHEILBLTEPVGOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.41, ALogP 3.02, HBA 7, HBD 1, PSA 100.67, QED 0.85
Compound (SMILES): CCC(CC)Nc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: AOEICYZRCKFRDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 401.41, ALogP 3.16, HBA 7, HBD 1, PSA 100.67, QED 0.8
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cccc(OC)c4)oc3C)ccc21
InChIKey: RFRDALNUYIXSRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 435.52, ALogP 5.42, HBA 5, HBD 1, PSA 81.79, QED 0.48
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)ccc21
InChIKey: NITIDRCXHQKKIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 481.59, ALogP 7.08, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2ccco2)CC1
InChIKey: OSCZNVKOBQWTQQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 572.49, ALogP 5.05, HBA 5, HBD 3, PSA 106.92, QED 0.35
Compound (SMILES): CN1CCCC(C(=O)NCCCNc2nccc(OCc3ccc(Cl)cc3Cl)n2)C1
InChIKey: AZHLRQZEGDQSJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.39, ALogP 3.62, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): COc1cc(C)nc(NC(=S)NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIKey: FSIYKTAFNCAZBB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 413.42, ALogP 3.09, HBA 8, HBD 2, PSA 132.42, QED 0.37
Compound (SMILES): COc1cc(Cl)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: YHAIOEVRAPMHHT-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.28, ALogP 4.18, HBA 6, HBD 2, PSA 89.28, QED 0.48
Compound (SMILES): COc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIKey: IAGSNOORGQILGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.43, ALogP 4.17, HBA 6, HBD 3, PSA 95.95, QED 0.42
Compound (SMILES): COc1ccc(C#CCN(C)C)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIKey: PKVMYXJWXRFRCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.45, ALogP 3.96, HBA 6, HBD 2, PSA 78.96, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCc1ccncc1
InChIKey: HGPIQZUAWKEQJT-GVJQUFSWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 in FRET assay
Measurement: IC50 = 4925 nM (pChEMBL 5.309999942779541)
Descriptors: MW 646.83, ALogP 2.46, HBA 8, HBD 6, PSA 187.85, QED 0.22
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cccc5ccccc45)oc3C)ccc21
InChIKey: RLGDPPYJQMPBGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 455.55, ALogP 6.57, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc5ccccc5c4)oc3C)ccc21
InChIKey: YLNYVRMYGMHHFV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 455.55, ALogP 6.57, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NC(C)C)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: VOLHEDJKVLFUHL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 486.02, ALogP 3.97, HBA 4, HBD 3, PSA 93.78, QED 0.58
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccncc3)cc2)CC2CCC1N2C
InChIKey: WXQOWVXOHDGXAU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 3.49, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): COc1ccc(C#CCN2CCN(C)CC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIKey: UXUUMXOGVXEWPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 489.53, ALogP 3.65, HBA 7, HBD 2, PSA 82.2, QED 0.41
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccccc1
InChIKey: AJEDXWCKIJCYQA-SOUVJXGZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 367.45, ALogP 1.17, HBA 5, HBD 1, PSA 104.26, QED 0.84
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: FLJRWNUHBACSTE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 608.14, ALogP 4.82, HBA 6, HBD 3, PSA 112.24, QED 0.3
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)c(N)c1)C(=O)O
InChIKey: YEKGSQOVPVQUAB-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 348.42, ALogP 2.32, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1)C(=O)O
InChIKey: SBMQNTYZCCRTHI-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.41, ALogP 2.65, HBA 5, HBD 2, PSA 126.61, QED 0.56
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1ccsc1C(=O)O
InChIKey: VONKGJIOTKVJFW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.37, ALogP 4.37, HBA 3, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(N(C)C)c3)cc2)CC2CCC1N2C
InChIKey: GLJUXNMBHHRFQA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.52, ALogP 4.16, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(F)cc1
InChIKey: FSFBEWOGJFNIBY-SOUVJXGZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.44, ALogP 1.31, HBA 5, HBD 1, PSA 104.26, QED 0.82
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(C#N)cc1
InChIKey: DXQFCYDFPUAKLB-HRCADAONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.46, ALogP 1.04, HBA 6, HBD 1, PSA 128.05, QED 0.8
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2O)cc1)C(=O)O
InChIKey: CNOWBJGWCQRENI-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.41, ALogP 2.45, HBA 4, HBD 3, PSA 103.7, QED 0.74
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cccc(O)c2)cc1)C(=O)O
InChIKey: MOKOZKYFLUBWEC-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.41, ALogP 2.45, HBA 4, HBD 3, PSA 103.7, QED 0.74
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCn3nc(-c4ccccc4)c4ccccc4c3=O)ccc21
InChIKey: LDRRSCQYFXFHBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.55, ALogP 5.28, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCNC(=O)c3ccccc3)ccc21
InChIKey: IQUOQKZCXOOEPP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 3.64, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O
InChIKey: BTTRQTJYXLOSMR-WEWBRACISA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against tyrosinase
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 929.11, ALogP 0.4, HBA 18, HBD 9, PSA 272.98, QED 0.11
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)cc1
InChIKey: DVXLIDHKKAPLHQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 466.59, ALogP 5.55, HBA 4, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): Cc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: SLVCKEHDRFPWMW-HRCADAONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.47, ALogP 1.48, HBA 5, HBD 1, PSA 104.26, QED 0.83
Compound (SMILES): CC(C)(SCc1ccncc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: WKIVVGMCEPTKRP-MELADBBJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 336.44, ALogP 1.88, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): CC(C)(SCc1ccccn1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: RYZOESTYPHSCPV-FPMFFAJLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 336.44, ALogP 1.88, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(c3ncccn3)CC2)cc1
InChIKey: XYHHNNJTSPIWFA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.51, ALogP 4.31, HBA 5, HBD 0, PSA 46.84, QED 0.51
Compound (SMILES): c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(c3nccs3)CC2)cc1
InChIKey: CTISCGFKPGVCBI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.55, ALogP 4.97, HBA 5, HBD 0, PSA 33.95, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIKey: FOSPVVJXFCKRKL-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.28, ALogP 5.25, HBA 3, HBD 2, PSA 67.01, QED 0.47
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIKey: KYBNXFXPSXTKBJ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.31, ALogP 5.64, HBA 3, HBD 2, PSA 67.01, QED 0.43
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2ccccc2F)CC1
InChIKey: CTXZDWQZYXOWBL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 600.52, ALogP 5.6, HBA 4, HBD 3, PSA 93.78, QED 0.31
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3ccco3)cc1)N2
InChIKey: ADPKSMMVDLGXJF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): CC(C)(SCc1cccnc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: PWTRIZXLBXMDKV-MELADBBJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.44, ALogP 1.88, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): COc1ccc(CSC(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: ZLSQWFFXLOFAIF-OFQRWUPVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.47, ALogP 2.5, HBA 5, HBD 1, PSA 79.35, QED 0.84
Compound (SMILES): Cc1cc(O)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: BYPVCPZKSDTBBA-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 388.84, ALogP 3.53, HBA 6, HBD 3, PSA 100.28, QED 0.59
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(F)cc3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: ACSLPPUKFQXILW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 566.08, ALogP 4.95, HBA 4, HBD 3, PSA 93.78, QED 0.36
Compound (SMILES): CN1CCCC(C(=O)N2CCN(c3ccnc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1
InChIKey: IADXPPFDWZYQLH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.41, ALogP 3.39, HBA 6, HBD 1, PSA 64.6, QED 0.73
Compound (SMILES): O=C(C1CCNCC1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: GAMCTANLWVDZCA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.39, ALogP 3.04, HBA 6, HBD 2, PSA 73.39, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: HVEUDUFPEBNFMT-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.87, ALogP 3.71, HBA 4, HBD 3, PSA 83.37, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: PFZLTABXPPRJDR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.42, ALogP 2.97, HBA 6, HBD 3, PSA 126.51, QED 0.42
Compound (SMILES): COc1cc(OC)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: NZZINNAQPNXOKA-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 418.86, ALogP 3.53, HBA 7, HBD 2, PSA 98.51, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1nc(Cl)cc(Cl)n1)c1ccc(-c2ccccc2Cl)o1
InChIKey: UMZFIMIOFCMJTC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 427.7, ALogP 4.82, HBA 5, HBD 2, PSA 80.05, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-c2cc3ccc(O)cc3oc2=O)c1
InChIKey: WXKGVVRNONGIIA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Noradrenaline induced vasorelaxant activity in intact rat aortic rings
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.75
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1cc(O)cc(O)c1
InChIKey: RSNNHDKEOIZSOG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Noradrenaline induced vasorelaxant activity in intact rat aortic rings
Measurement: IC50 = 38920 nM (pChEMBL 4.409999847412109)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1cc(OC)cc(-c2cc3ccc(OC)cc3oc2=O)c1
InChIKey: JHCCMVQEOACCNG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Noradrenaline induced vasorelaxant activity in intact rat aortic rings
Measurement: IC50 = 52480 nM (pChEMBL 4.28000020980835)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.69
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(Br)cc21
InChIKey: NTNBMXKREDPFSS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 484.39, ALogP 6.17, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): CCCCCC(O)(C#CC1(OC)CN2CCC1CC2)c1ccccc1
InChIKey: ROGNPHYAHLESSZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 341.5, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): CCOc1cc(Cl)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: SBQIBPZLDUTDDQ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.31, ALogP 4.57, HBA 6, HBD 2, PSA 89.28, QED 0.45
Compound (SMILES): COc1cc(C)nc(NC(=S)NC(=O)c2ccc(Cl)nc2)n1
InChIKey: VTHDEEKDBWJLIH-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.79, ALogP 1.97, HBA 6, HBD 2, PSA 89.03, QED 0.65
Compound (SMILES): COc1cc(Cl)nc(NC(=S)NC(=O)c2ccc(Cl)nc2)n1
InChIKey: CIQMHEMPWBQHGC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.21, ALogP 2.31, HBA 6, HBD 2, PSA 89.03, QED 0.49
Compound (SMILES): Cc1nc2c(s1)C(O)=C/C(=N\CCN(C)C)C2=O
InChIKey: SJKLRENVSBIAGF-MDWZMJQESA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory activity against recombinant CDC25C
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 265.34, ALogP 1.55, HBA 6, HBD 1, PSA 65.79, QED 0.9
Compound (SMILES): CCc1nc2c(o1)C(O)=C/C(=N\CCN(C)C)C2=O
InChIKey: RZTMZFQVLUMMIL-RIYZIHGNSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory activity against recombinant CDC25C
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 263.3, ALogP 1.33, HBA 6, HBD 1, PSA 78.93, QED 0.89
Compound (SMILES): CN(C)CC/N=C1\C=C(O)c2oc(-c3ccccc3)nc2C1=O
InChIKey: CDZRMMGDHAFMNL-LDADJPATSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory activity against recombinant CDC25C
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 311.34, ALogP 2.44, HBA 6, HBD 1, PSA 78.93, QED 0.94
Compound (SMILES): CCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: SIQMVLRGSDUKSD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 631, ALogP 6.5, HBA 4, HBD 3, PSA 93.78, QED 0.25
Compound (SMILES): CC(C)NC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: SZSOOVFYMGFERA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 631, ALogP 6.5, HBA 4, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)CC[C@H](O)[C@@H]1CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCc1ccccc1
InChIKey: KIWFHZCVNIKJRF-FVCDFAAQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 in FRET assay
Measurement: IC50 = 9704 nM (pChEMBL 5.010000228881836)
Descriptors: MW 631.82, ALogP 2.82, HBA 7, HBD 6, PSA 174.96, QED 0.23
Compound (SMILES): CCOC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: ANSOPDAAFLKBAI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.49, ALogP 4.79, HBA 5, HBD 1, PSA 81.79, QED 0.53
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCc3ccc(-c4nc(-c5ccccc5)oc4C)cc3)ccc21
InChIKey: OFFKMILAGQAMMX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 7.04, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): CCCCC(O)(C#CC1(OC)CN2CCC1CC2)c1ccccc1
InChIKey: DVSLSPWSCJLOGG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 327.47, ALogP 3.18, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CC(NC(=O)/C=C/c1ccc2c(c1)OCO2)P(=O)(O)CC(CCC(=O)O)C(=O)O
InChIKey: LYNDMOGSRPFTDM-ZZXKWVIFSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P14900
Assay: Inhibitory activity against MurD from Escherichia coli
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 427.35, ALogP 1.73, HBA 6, HBD 4, PSA 159.46, QED 0.32
Compound (SMILES): CCOc1cc(OCC)nc(NC(=S)NC(=O)c2ccc(Cl)nc2)n1
InChIKey: MGYUMNOVMOTMMX-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.85, ALogP 2.45, HBA 7, HBD 2, PSA 98.26, QED 0.58
Compound (SMILES): Cc1cc(O)nc(NC(=S)NC(=O)c2ccc(Cl)nc2)n1
InChIKey: NVFOHQRFBVXGJK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 323.77, ALogP 1.67, HBA 6, HBD 3, PSA 100.03, QED 0.57
Compound (SMILES): Cc1cc(C)nc(NC(=S)NC(=O)c2cccnc2Cl)n1
InChIKey: CZAFILSUCZAEHE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.79, ALogP 2.27, HBA 5, HBD 2, PSA 79.8, QED 0.65
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccccc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: OTZHQIMKZJGVOS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 582.53, ALogP 5.46, HBA 4, HBD 3, PSA 93.78, QED 0.33
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3ccsc3C(=O)O)c(F)c2)c1
InChIKey: GIUMGVUBDBDTDX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 371.39, ALogP 4.51, HBA 4, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3coc(-c4ccccc4)n3)ccc21
InChIKey: SCMGKSLIQWBTDQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 391.47, ALogP 5.1, HBA 4, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): CCc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(CC)C(=O)O
InChIKey: KIPPYACIJFQVQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 419.52, ALogP 5.67, HBA 4, HBD 1, PSA 72.56, QED 0.48
Compound (SMILES): CC1CCCN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C1
InChIKey: BGGLZGWRRYHVLQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.44, ALogP 2.72, HBA 7, HBD 0, PSA 91.88, QED 0.79
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CN2CCC1CC2
InChIKey: QZXIHFJVAQJVKZ-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.35, ALogP 4.34, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): CCOc1cccc(-c2cc(F)c(NC(=O)c3ccsc3C(=O)O)c(F)c2)c1
InChIKey: FQIHPSGODYSCSJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.41, ALogP 5.04, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): CCOc1ccccc1-c1cc(F)c(NC(=O)c2ccsc2C(=O)O)c(F)c1
InChIKey: DWCVXAVNBJKTIF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.41, ALogP 5.04, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2N2CCCCCC2)nc1
InChIKey: KVRANXGTKAWWAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.44, ALogP 2.86, HBA 7, HBD 0, PSA 91.88, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2NCC2OCCO2)nc1
InChIKey: HWACOBMCSBPOIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.38, ALogP 1.26, HBA 9, HBD 1, PSA 119.13, QED 0.77
Compound (SMILES): COc1ccccc1-c1c(F)c(F)c(NC(=O)c2ccsc2C(=O)O)c(F)c1F
InChIKey: SLAAWWZPXRJKGO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.36, ALogP 4.93, HBA 4, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccc(OC)cc5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: QQBJPXVLPLOQPX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 489.54, ALogP 3.28, HBA 10, HBD 1, PSA 125.76, QED 0.34
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(-c3nc4c(C)cccc4[nH]3)cc2)cc1Br
InChIKey: ITMMEYSHPBZPPA-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 450.34, ALogP 5.95, HBA 3, HBD 2, PSA 67.01, QED 0.39