lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncn(-c3cccc(NC4CCNCC4)n3)c2cc1OC
InChIKey: BKIZATACJFMGCX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 353.43, ALogP 2.6, HBA 7, HBD 2, PSA 73.23, QED 0.73
Compound (SMILES): Cc1cccc(C2(c3nnc4n3CCCCCC4)CCCC2)c1
InChIKey: DTJZINRCDGOYGP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 309.46, ALogP 4.56, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): COc1ccc2c(c1)ncn2-c1cccc(NC2CCNCC2)n1
InChIKey: JJTYSWJHEQSCQH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 323.4, ALogP 2.59, HBA 6, HBD 2, PSA 64, QED 0.77
Compound (SMILES): Fc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIKey: XGTBDMONMCJFFG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.42, ALogP 4.39, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIKey: BFZWVIYEQOFWDU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 329.88, ALogP 4.91, HBA 3, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): Oc1cccc(C2(c3nnc4n3CCCCCC4)CCCC2)c1
InChIKey: PJENSBSIAHHTHI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 311.43, ALogP 3.96, HBA 4, HBD 1, PSA 50.94, QED 0.91
Compound (SMILES): COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: FQXXSQDCDRQNQE-VMDGZTHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activation of human mu opioid receptor expressed in HEK293a cells co-expressing YFP-labelled alphai1 and CFP-labelled beta1gamma2 Gi subunits assessed as Gi protein activation by fluorescence resonance energy transfer
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 311.38, ALogP 2.42, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): Cc1cc2ncc(=O)n(CC(=O)N3CCCC(c4ccccc4)C3CN3CCCC3)c2cc1C
InChIKey: HRYXMTQIDOBCMH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 458.61, ALogP 3.88, HBA 5, HBD 0, PSA 58.44, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: XYYVYLMBEZUESM-CMKMFDCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activation of human mu opioid receptor expressed in HEK293a cells co-expressing YFP-labelled alphai1 and CFP-labelled beta1gamma2 Gi subunits assessed as Gi protein activation by fluorescence resonance energy transfer
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 297.35, ALogP 1.71, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ccccc34)ccc2Cl)c1
InChIKey: WHCLIFOVZDANCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 RT polymerase by SPA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 410.26, ALogP 6.11, HBA 4, HBD 1, PSA 70.93, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1
InChIKey: FCJXOAAUKSLZHR-XVNBXDOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 556.53, ALogP 5.98, HBA 4, HBD 2, PSA 68.8, QED 0.35
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)CC(C)(C)N1[O]
InChIKey: CLKRMWVIQYLASO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration stopped-flow assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 554.74, ALogP 2.47, HBA 6, HBD 4, PSA 153.53, QED 0.38
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)O)nc31)[C@H](O)[C@@H]2O
InChIKey: VWHZKAYCOHCKRI-CSTWGOEFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 538.99, ALogP 1.73, HBA 9, HBD 5, PSA 162.49, QED 0.21
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)OC)nc31)[C@H](O)[C@@H]2O
InChIKey: SIECIRCONJTJAI-SASJIJFGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 553.02, ALogP 1.82, HBA 10, HBD 4, PSA 151.49, QED 0.19
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccccc2)n1.[Na+]
InChIKey: WWUWEDPNOONCOS-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.8, ALogP 4.6, HBA 3, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): CC(C)Cc1cn(-c2ncc(C(=O)[O-])s2)c2cc(Cl)ccc12.[Na+]
InChIKey: MEORTERUCBZJEI-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.83, ALogP 4.64, HBA 4, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): CC(C)COc1ccc(Cl)cc1Cc1nc(C(=O)[O-])cs1.[Na+]
InChIKey: PTYOEIGRCCJPGK-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.82, ALogP 4.12, HBA 4, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): O=C([O-])c1csc(Nc2cc(Cl)ccc2OCc2ccccc2)n1.[Na+]
InChIKey: PAQXGELVVCTECD-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 360.82, ALogP 4.82, HBA 5, HBD 2, PSA 71.45, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: BXSJFOONYAGLED-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 392.95, ALogP 4.15, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=C([O-])c1csc(Cc2cc(Cl)ccc2OCc2ccccc2)n1.[Na+]
InChIKey: DTGIAZRHBDCSRZ-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 359.83, ALogP 4.66, HBA 4, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: ZIYVRGLBEHUNSN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.5, ALogP 3.4, HBA 5, HBD 0, PSA 83.76, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: KCLCDRRJZBNLBW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.5, ALogP 1.33, HBA 9, HBD 1, PSA 93.76, QED 0.49
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2c(OC)nn(Cc3nc(C)cc4ccccc34)c(=O)c21
InChIKey: RIWBFIGRXDQHHP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 471.57, ALogP 2.46, HBA 9, HBD 1, PSA 104.09, QED 0.45
Compound (SMILES): CC#CCn1c(C(=O)NCc2cccc3ccccc23)cnc1N1CCCC(N)C1
InChIKey: JAEMLZCOZNEBTP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 401.51, ALogP 2.92, HBA 5, HBD 2, PSA 76.18, QED 0.64
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 529.53, ALogP 6.36, HBA 7, HBD 2, PSA 97.62, QED 0.27
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2c(OC)nn(Cc3cccc4ccccc34)c(=O)c21
InChIKey: FDJJVMKJEQAUIN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.55, ALogP 2.75, HBA 8, HBD 1, PSA 91.2, QED 0.46
Compound (SMILES): Oc1ccc([C@@H]2CC(c3ccccc3O)=NN2C(=S)Nc2ccccc2)cc1
InChIKey: CGZGEJSUZRVTIR-FQEVSTJZSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.48, ALogP 4.65, HBA 4, HBD 3, PSA 68.09, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=S)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1O
InChIKey: ZAQGWRZUYXUFLS-FQEVSTJZSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 3, PSA 68.09, QED 0.54
Compound (SMILES): Cc1ccc(NC(=S)N2N=C(c3ccccc3O)C[C@H]2c2ccccc2O)cc1
InChIKey: ZLRBLRRXOUTHQM-FQEVSTJZSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 3, PSA 68.09, QED 0.54
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccccc3O)C[C@H]2c2ccccc2O)cc1
InChIKey: HUHNAEABSPYMME-FQEVSTJZSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.51, ALogP 4.65, HBA 5, HBD 3, PSA 77.32, QED 0.53
Compound (SMILES): c1cn(-c2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)cn1
InChIKey: DOZSFMCFKIVLPU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.44, ALogP 4.68, HBA 7, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: FIENMRUUADTWJC-NSKAYECMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.41, ALogP 3.32, HBA 8, HBD 2, PSA 103.24, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=CN(C(=O)OCc3ccccc3)CCC2C(=O)O)c1
InChIKey: SYXYLISWDVAZME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 552.63, ALogP 6.44, HBA 6, HBD 1, PSA 102.1, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=CN(c3nccc(C(F)(F)F)n3)CCC2C(=O)O)c1
InChIKey: IEGYKDPCLABPHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 564.56, ALogP 6.12, HBA 7, HBD 1, PSA 101.58, QED 0.26
Compound (SMILES): N#Cc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: PASHZAODQHXVOG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 318.38, ALogP 2.43, HBA 6, HBD 2, PSA 78.04, QED 0.78
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCCC3)cc2)n(-c2ccccc2Cl)n1
InChIKey: BVPGJKJTFMYATM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487, ALogP 7.93, HBA 4, HBD 2, PSA 68.18, QED 0.29
Compound (SMILES): COc1ccc2ncn(-c3cccc(NC4CCNCC4)n3)c2c1
InChIKey: QEEBFERQEPJEST-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.4, ALogP 2.59, HBA 6, HBD 2, PSA 64, QED 0.77
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CC3)cc2)n(-c2ccccc2Cl)n1
InChIKey: JFVZIEPQNSYJEA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.95, ALogP 7.15, HBA 4, HBD 2, PSA 68.18, QED 0.32
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIKey: IMHUBBHLFGUOQY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.48, ALogP 4.95, HBA 3, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): c1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIKey: SRTPHHCUWHWGSZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.43, ALogP 4.25, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Fc1ccccc1C1(c2nnc3n2CCCCCC3)CCCC1
InChIKey: GEQGACGSKOJYFR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 313.42, ALogP 4.39, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): Fc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIKey: LGWPMKUAOWIERK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 327.45, ALogP 4.78, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIKey: NWLFUNAYJKKBKR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 343.9, ALogP 5.3, HBA 3, HBD 0, PSA 30.71, QED 0.74
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@H]3[C@H]1C5
InChIKey: PFBSOANQDDTNGJ-YNHQPCIGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activation of human mu opioid receptor expressed in HEK293a cells co-expressing YFP-labelled alphai1 and CFP-labelled beta1gamma2 Gi subunits assessed as Gi protein activation by fluorescence resonance energy transfer
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 283.33, ALogP 1.41, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: ZKLXUUYLEHCAMF-UUWFMWQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activation of human mu opioid receptor expressed in HEK293a cells co-expressing YFP-labelled alphai1 and CFP-labelled beta1gamma2 Gi subunits assessed as Gi protein activation by fluorescence resonance energy transfer
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 297.35, ALogP 2.12, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4cccc(Cl)c4[nH]3)ccc2Cl)c1
InChIKey: MBIDFEZSWRDKLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by SPA assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 444.71, ALogP 6.77, HBA 4, HBD 1, PSA 70.93, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1
InChIKey: JGGIBNPWDXNMML-QHHAFSJGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.5, ALogP 6.11, HBA 3, HBD 2, PSA 59.57, QED 0.37
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4cccc(Cl)c4o3)ccc2Cl)c1
InChIKey: SBDZLPIXOSPFIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by SPA assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 445.69, ALogP 7.03, HBA 5, HBD 0, PSA 68.28, QED 0.33
Compound (SMILES): COc1ccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c[nH]c2c1
InChIKey: BOUGKGORFYZBDQ-XVNBXDOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 556.53, ALogP 5.98, HBA 4, HBD 2, PSA 68.8, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: AHCRDIRRQYOJIL-SOFGYWHQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 526.51, ALogP 5.97, HBA 3, HBD 2, PSA 59.57, QED 0.39
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)CC(C)(C)N1[O]
InChIKey: ZXDULVLLDKEKED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration stopped-flow assay
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 540.71, ALogP 2.79, HBA 6, HBD 4, PSA 153.53, QED 0.41
Compound (SMILES): CCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(C(=O)NC)C[C@H]34)c2n1
InChIKey: XISXDNOGOLBYIS-YZSDQEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 494.98, ALogP 2.27, HBA 8, HBD 4, PSA 125.19, QED 0.39
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])co2)c2cc(Cl)ccc12.[Na+]
InChIKey: KGHTUVPKCXTYNR-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.76, ALogP 4.17, HBA 4, HBD 1, PSA 68.26, QED 0.78
Compound (SMILES): C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SOFGQQQVQZQJFS-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 417.53, ALogP 3.79, HBA 5, HBD 0, PSA 83.76, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: TYRFFCXDCSRBCY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.5, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: GIYGDACJXMLIID-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.5, ALogP 3.4, HBA 5, HBD 0, PSA 83.76, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2cnn(Cc3nc4ccccc4o3)c(=O)c21
InChIKey: LEVQHEFNAMEETG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.47, ALogP 1.73, HBA 9, HBD 1, PSA 108, QED 0.5
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2cnn(Cc3ccc(C#N)c4ccccc34)c(=O)c21
InChIKey: MUFOTJYSFCKGKD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.53, ALogP 2.62, HBA 8, HBD 1, PSA 105.76, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: XHANIROKGXHRNZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 376.5, ALogP 3.63, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2ccn(Cc3cccc4ccccc34)c(=O)c21
InChIKey: WNINPLMMCUEPMC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.54, ALogP 3.35, HBA 6, HBD 1, PSA 69.08, QED 0.51
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2ccn(Cc3nc(C)cc4ccccc34)c(=O)c21
InChIKey: AUCOHJQQGOKUDK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.55, ALogP 3.05, HBA 7, HBD 1, PSA 81.97, QED 0.49
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2c(C)nn(Cc3nc(C)cc4ccccc34)c(=O)c21
InChIKey: RWDXFOLMCJDTJZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.57, ALogP 2.76, HBA 8, HBD 1, PSA 94.86, QED 0.48
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](CO)NC3CCCC3)c2=O)c1Cl
InChIKey: HXRBMSYXIBQMRR-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 584.01, ALogP 4.75, HBA 7, HBD 2, PSA 85.49, QED 0.36
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccccc2O)C1
InChIKey: PEORMINJHZISKH-IBGZPJMESA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.48, ALogP 4.65, HBA 4, HBD 3, PSA 68.09, QED 0.57
Compound (SMILES): COc1ccccc1NC(=S)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1O
InChIKey: RWIHPRNPHNOFGB-IBGZPJMESA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.51, ALogP 4.65, HBA 5, HBD 3, PSA 77.32, QED 0.53
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1
InChIKey: MDIYMYHJCBBMIG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 444.54, ALogP 5.33, HBA 7, HBD 1, PSA 84.84, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)CC1
InChIKey: TXMFDCBUCAKVTF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 402.53, ALogP 4.25, HBA 7, HBD 1, PSA 57.18, QED 0.55
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=CN(C(=O)OCC(C)C)CCC2C(=O)O)c1
InChIKey: NOVRKZNBTPUNRI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 518.61, ALogP 5.9, HBA 6, HBD 1, PSA 102.1, QED 0.36
Compound (SMILES): COc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: QTFQLQSPZXWTOC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 323.4, ALogP 2.57, HBA 6, HBD 2, PSA 63.48, QED 0.77
Compound (SMILES): CCCOC(=O)N1CCC(C(=O)O)=C(Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: VMEIKRBUQFUYSV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 504.58, ALogP 5.45, HBA 6, HBD 1, PSA 102.1, QED 0.39
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: TWWKXZDIDHDHRF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: APZHFXWYNFBGLT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 480.49, ALogP 7.2, HBA 4, HBD 2, PSA 68.18, QED 0.31
Compound (SMILES): c1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIKey: DFFWGGJNBZJCEH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.46, ALogP 4.64, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C(C)(C)C)cc2)n(-c2ccccc2Cl)n1
InChIKey: XECZZBQRPZIWIM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 474.99, ALogP 7.57, HBA 4, HBD 2, PSA 68.18, QED 0.31
Compound (SMILES): Cc1ccc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
InChIKey: PMAQQQXIDZRDOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 assessed as residual activity
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 349.39, ALogP 3.31, HBA 6, HBD 1, PSA 102.2, QED 0.57
Compound (SMILES): C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1
InChIKey: VFTQRHWULYJKCI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 271.41, ALogP 3.47, HBA 3, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): C1CCCn2c(nnc2C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: KTYRDCHIMJKQQH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 285.44, ALogP 3.86, HBA 3, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C1=O
InChIKey: UPKLMHMCIXWMEC-AUWJEWJLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 403.37, ALogP 2.56, HBA 8, HBD 2, PSA 134.35, QED 0.57
Compound (SMILES): O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCOCC1
InChIKey: KJBXOWKVXHJXGA-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.44, ALogP 3.81, HBA 6, HBD 0, PSA 67.67, QED 0.52
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4cccc(Cl)c4s3)ccc2Cl)c1
InChIKey: VPPLBZFNSZPKNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by SPA assay
Measurement: IC50 = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 461.76, ALogP 7.5, HBA 5, HBD 0, PSA 55.14, QED 0.31
Compound (SMILES): O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCCC1
InChIKey: PHGQFDGZFPQJNG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 499.44, ALogP 4.57, HBA 5, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4ccccc4s3)ccc2Cl)c1
InChIKey: MGLVBVHKXIGSHJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by SPA assay
Measurement: IC50 = 19.29 nM (pChEMBL 7.710000038146973)
Descriptors: MW 427.31, ALogP 6.85, HBA 5, HBD 0, PSA 55.14, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIKey: AOIKBWIBFXPPRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by SPA assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 517.39, ALogP 5.03, HBA 6, HBD 0, PSA 96.7, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(F)c(Br)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: ADCWDMMOFNYAJK-SOFGYWHQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 554.5, ALogP 5.56, HBA 3, HBD 2, PSA 59.57, QED 0.39
Compound (SMILES): O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: HJLMCUFGFTVRQK-AATRIKPKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 493.6, ALogP 4.94, HBA 3, HBD 2, PSA 59.57, QED 0.48
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)CC(C)(C)N1[O]
InChIKey: PXVRVFIJDZLVNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration stopped-flow assay
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 540.71, ALogP 2.79, HBA 6, HBD 4, PSA 153.53, QED 0.41
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(C)(C)N1[O]
InChIKey: OGPGDXJNUSGCSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration stopped-flow assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.98, ALogP 2.64, HBA 4, HBD 3, PSA 107.36, QED 0.65
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#C[Si](C)(C)C)nc31)[C@H](O)[C@@H]2O
InChIKey: RDYPNVDYKVTREJ-YZSDQEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 525.09
Compound (SMILES): Cc1ccc2c(CC(C)C)cn(-c3nc(C(=O)[O-])cs3)c2c1.[Na+]
InChIKey: GSIWCYGMIDSPFO-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.41, ALogP 4.29, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SOFGQQQVQZQJFS-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.53, ALogP 3.79, HBA 5, HBD 0, PSA 83.76, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JKFPLTSHRKSYDP-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.52, ALogP 4.3, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): C[C@H]1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JKFPLTSHRKSYDP-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.52, ALogP 4.3, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(CC3=Nc4ccccc4Oc4ccccc43)c(=O)c21
InChIKey: ZEPKFVIFLHUZKL-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.57, ALogP 3.47, HBA 9, HBD 1, PSA 103.56, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2cnn(CC(=O)c3ccccc3)c(=O)c21
InChIKey: WUQZEVWHZRAQLY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 404.47, ALogP 1.43, HBA 8, HBD 1, PSA 99.04, QED 0.51
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)nc2cnn(CC3=Nc4ccccc4Oc4ccccc43)c(=O)c21
InChIKey: ZEPKFVIFLHUZKL-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.57, ALogP 3.47, HBA 9, HBD 1, PSA 103.56, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2cnn(Cc3cccc4ccccc34)c(=O)c21
InChIKey: DFITYIQEMIOJGR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.52, ALogP 2.75, HBA 7, HBD 1, PSA 81.97, QED 0.51
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2cnn(Cc3nc(C)cc4ccccc34)c(=O)c21
InChIKey: IZISCGFIOLCUSQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.54, ALogP 2.45, HBA 8, HBD 1, PSA 94.86, QED 0.49
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc13)c(=O)n2C
InChIKey: DFWUAFCLJJBUNR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.57, ALogP 1.75, HBA 9, HBD 1, PSA 103.97, QED 0.46
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccco2)C1
InChIKey: SLPNKONWQMCAOD-KRWDZBQOSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.44, ALogP 4.53, HBA 4, HBD 2, PSA 61, QED 0.67
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2cccs2)C1
InChIKey: JRFIHXAPEJPSHG-KRWDZBQOSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.51, ALogP 5, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)NC(C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: MTSLDTODTZFOKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.5, ALogP 2.18, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NCC(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: SPDVKAGTBUKKTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.47, ALogP 1.79, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-RBDMOPTHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)CCCC2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: DLOPBVUKEBCWFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 394.54, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)O)CCN(C(=O)OCc3ccccc3)C2)c1
InChIKey: GWELIVAUXVQTDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 552.63, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(F)cc2)n(-c2ccccc2)n1
InChIKey: WGSDQMIBEIDCFT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.43, ALogP 5.76, HBA 4, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)O)CCN(c3nccc(C(F)(F)F)n3)C2)c1
InChIKey: JBDJCTCTEBLBKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 1384 nM (pChEMBL 5.860000133514404)
Descriptors: MW 564.56, ALogP 5.91, HBA 7, HBD 1, PSA 101.58, QED 0.27
Compound (SMILES): c1cc(NC2CCNCC2)nc(-n2cnc3ccccc32)c1
InChIKey: LRSZMQXNAOZOAL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 293.37, ALogP 2.58, HBA 5, HBD 2, PSA 54.77, QED 0.78
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: MCKYRROJSZQZSE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.94, ALogP 6.83, HBA 4, HBD 2, PSA 68.18, QED 0.34
Compound (SMILES): c1cc(NC2CCNCC2)nc(-c2cnc3ccccn23)c1
InChIKey: HUYUPQNBDBTPQQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 293.37, ALogP 2.56, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CCOc1ccc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
InChIKey: NFVXLHJYXFZJIL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 assessed as residual activity
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 379.42, ALogP 3.4, HBA 7, HBD 1, PSA 111.43, QED 0.52
Compound (SMILES): COc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1
InChIKey: WNSZWEWTCZYWFU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.4, ALogP 3.11, HBA 5, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): Cc1cc2c(cc1C)N(CC(=O)N1CCCC(c3ccccc3)C1CN1CCCC1)C(=O)CO2
InChIKey: BZSFGIPFIXKNRM-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 461.61, ALogP 3.9, HBA 4, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2)c(Cl)c1
InChIKey: PCUWRGFJGCYISU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by SPA assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 525.8, ALogP 5.73, HBA 6, HBD 1, PSA 105.49, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: LYLLAMGMIKFFHN-SOFGYWHQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.6, ALogP 4.94, HBA 3, HBD 2, PSA 59.57, QED 0.48
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2F)CC(C)(C)N1[O]
InChIKey: UQGWOFDJDGGYOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration stopped-flow assay
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 403.53, ALogP 2.13, HBA 4, HBD 3, PSA 107.36, QED 0.67
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: RNDDGSPVPFHWQM-CMDGGOBGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 536.51, ALogP 5.42, HBA 3, HBD 2, PSA 59.57, QED 0.41
Compound (SMILES): CC1(C)CC(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1[O]
InChIKey: HDPJBOUSQSOFQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration stopped-flow assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 413.59, ALogP 1.71, HBA 4, HBD 3, PSA 107.36, QED 0.63
Compound (SMILES): CC1(C)CC(NC(=S)Nc2cccc(S(N)(=O)=O)c2)CC(C)(C)N1[O]
InChIKey: JSZPRBQUPHQWPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration stopped-flow assay
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 385.54, ALogP 1.99, HBA 4, HBD 3, PSA 107.36, QED 0.69
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(C(F)(F)F)ccc12.[Na+]
InChIKey: ONHNGAHUZXYJAX-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 368.38, ALogP 5, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: ZPPVPTRSLJZYRP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 392.95, ALogP 4.15, HBA 3, HBD 0, PSA 40.62, QED 0.79