lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)cc1
InChIKey: NYLACAAEFWBUQQ-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 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.42, ALogP 1.77, HBA 5, HBD 0, PSA 77.3, QED 0.85
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: RHKQQHPQMQOKLJ-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 372.53, ALogP 3.8, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1cccc3ccccc13)c(=O)n2C
InChIKey: FATTVMQWGBCRGN-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.55, ALogP 2.05, HBA 8, HBD 1, PSA 91.08, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIKey: JYSIWWVOXFISJK-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 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.41, ALogP 1.81, HBA 6, HBD 0, PSA 96.65, QED 0.61
Compound (SMILES): Oc1ccc(C(O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: LEXCUYJOSMWKSD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat brain membrane NR2B receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 311.42, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.89
Compound (SMILES): CC[C@@H](Cn1c(=O)c(-c2cccc(OC)c2Cl)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)NC1CCCC1
InChIKey: FMLZUVLSVOQILD-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 582.04, ALogP 6.16, HBA 6, HBD 1, PSA 65.26, QED 0.31
Compound (SMILES): COc1ccc([C@@H]2CC(c3ccccc3O)=NN2C(=S)Nc2ccccc2)cc1
InChIKey: UJMMRNAGYQAGBJ-NRFANRHFSA-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 2, PSA 57.09, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC(C(C)(C)C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: QBYHIWHXBCPYCW-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 410.58, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): COc1ccccc1[C@@H]1CC(c2ccccc2O)=NN1C(=S)Nc1ccccc1
InChIKey: YJYMBEITSQJHQW-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 2, PSA 57.09, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: OHUWYUPGBKXSBH-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 432.59, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: GUAYRGLBYUIBCV-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.56, ALogP 2.71, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC3CC[C@@]2(C)C3(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: SAJLLMGPNQDUBM-BRPLTFKJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2CN(C(=O)Oc3ccccc3)CCC2CC(=O)O)c1
InChIKey: IIGKUFIQZADLCW-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 = 7692 nM (pChEMBL 5.110000133514404)
Descriptors: MW 540.62, ALogP 6.35, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2CN(C(=O)OCC(C)C)CCC2CC(=O)O)c1
InChIKey: IMJNPIXMADXNLJ-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 = 3089 nM (pChEMBL 5.510000228881836)
Descriptors: MW 520.63, ALogP 5.94, HBA 6, HBD 1, PSA 102.1, QED 0.35
Compound (SMILES): c1ccn2c(-c3ccnc(NC4CCNCC4)n3)cnc2c1
InChIKey: UXCXWHJKLDAMIL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 294.36, ALogP 1.96, HBA 6, HBD 2, PSA 67.14, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(CC(=O)O)CCN(C(=O)Oc3ccccc3)C2)c1
InChIKey: YWFYFXSFZPEXLO-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 538.6, ALogP 6.4, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(OC(C)C)cc1
InChIKey: ASIRQFSWLNUGNM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.57, ALogP 6.97, HBA 5, HBD 2, PSA 77.41, QED 0.29
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WLAYJXJILXUQLI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 504.59, ALogP 7.97, HBA 5, HBD 2, PSA 77.41, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIKey: WYXZDIRWTKEHGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.42, ALogP 2.96, HBA 7, HBD 2, PSA 131.3, QED 0.51
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(OC)cc1
InChIKey: AZKJRJYZWANEPF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 442.52, ALogP 6.19, HBA 5, HBD 2, PSA 77.41, QED 0.36
Compound (SMILES): O=C1COc2cc(Cl)c(Cl)cc2N1CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1
InChIKey: SYNTYRNKHJSTLL-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 502.44, ALogP 4.59, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): O=C1COc2cc(Cl)c(Cl)cc2N1CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1
InChIKey: HFKOPAUXFQJXCN-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.44, ALogP 3.83, HBA 5, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: DPNVSUWPCQJXKN-CMDGGOBGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.62, ALogP 5.68, HBA 3, HBD 2, PSA 59.57, QED 0.41
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Br)ccc12.[Na+]
InChIKey: VNIOXXKKXALQPN-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.28, ALogP 4.75, HBA 4, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): C#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: LUOMIGGBSDWMMY-QKWCYAJMSA-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 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 452.9, ALogP 1.1, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CC1CN(c2ncccc2C(F)(F)F)CC(C)N1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: VAJPOKTVLOMVIM-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 455.55, ALogP 4.69, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(F)ccc12.[Na+]
InChIKey: FUJOHBIRCNUISU-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 318.37, ALogP 4.12, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2(C)C)cc1
InChIKey: SGFIKAGTGLWQMY-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.55, ALogP 4.69, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2cnn(CC3=Nc4ccccc4Oc4ccccc43)c(=O)c21
InChIKey: ZEPKFVIFLHUZKL-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.57, ALogP 3.47, HBA 9, HBD 1, PSA 103.56, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: DAJKQJMXMSAPCV-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 351.86, ALogP 2.55, HBA 4, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: JEDMJGUYLWTGKO-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.41, ALogP 1.9, HBA 4, HBD 0, PSA 53.51, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C)CC2)cc1
InChIKey: VJVLLYXNCKJIIY-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 331.44, ALogP 2.21, HBA 4, HBD 0, PSA 53.51, QED 0.87
Compound (SMILES): O=C(CN1CCC(Cc2ccc(N=C=S)cc2)CC1)c1ccc(O)cc1
InChIKey: QRRWZRWYDBHGIU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat brain membrane NR2B receptor
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 366.49, ALogP 4.26, HBA 5, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](C(F)(F)F)N3CC(F)(F)F
InChIKey: ZRLFPURXVGRESW-NSHDSACASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.23, ALogP 4.24, HBA 3, HBD 1, PSA 45.33, QED 0.7
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1
InChIKey: LQEOLCFSXOKBOO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat brain membrane NR2B receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.41, ALogP 3.53, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(CN1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1)c1ccc(O)cc1
InChIKey: VZMYHRKHGKLHPI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat brain membrane NR2B receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.41, ALogP 3.44, HBA 5, HBD 1, PSA 83.68, QED 0.49
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: ZSALNCBCUVGPNE-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.93, ALogP 5.59, HBA 3, HBD 2, PSA 47.86, QED 0.56
Compound (SMILES): C=C(CN1CCC(Cc2ccccc2)CC1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YYLDFVMKOKEKII-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat brain membrane NR2B receptor
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.44, ALogP 4.29, HBA 4, HBD 0, PSA 63.45, QED 0.32
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](C)NC3CCCC3)c2=O)c1Cl
InChIKey: BUONDJSCFQDMKL-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 568.01, ALogP 5.77, HBA 6, HBD 1, PSA 65.26, QED 0.35
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccccc2Cl)C1
InChIKey: IKGWWMBDFSWXDR-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.93, ALogP 5.59, HBA 3, HBD 2, PSA 47.86, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZHZOQUQDUAAVIE-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 418.56, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: NMLQEDQDZYWDQL-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.61, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): N#Cc1ccc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2c1
InChIKey: FTJOPHNWZXDMKE-CQSZACIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 318.38, ALogP 2.43, HBA 6, HBD 2, PSA 78.04, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-UCNVEGJOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(CC(=O)O)CCN(C(=O)OCC(C)C)C2)c1
InChIKey: PBQCEEAEDZVCNH-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 518.61, ALogP 6, HBA 6, HBD 1, PSA 102.1, QED 0.35
Compound (SMILES): COc1ccc2ncc(-c3cccc(NC4CNC4)n3)n2c1
InChIKey: YXNAWOJPSAXJMB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.35, ALogP 1.79, HBA 6, HBD 2, PSA 63.48, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2CN(C(=O)OCC(C)C)CCC2C(=O)O)c1
InChIKey: AESPUDBVEVJROB-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 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 520.63, ALogP 5.63, HBA 6, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2CN(C(=O)OCC(C)C)CCC2C(=O)O)c1
InChIKey: XIUDSCBTVUHYMN-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 > 27300 nM (pChEMBL 4.564000129699707)
Descriptors: MW 506.6, ALogP 5.55, HBA 6, HBD 1, PSA 102.1, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2ccccc2Oc2cc(C(=O)O)nn2-c2ccccc2)cc1
InChIKey: MHEXNTDQSGFDLC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 6.3, HBA 5, HBD 3, PSA 105.48, QED 0.31
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccccc1
InChIKey: GEUDIMLKJYAWRQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.49, ALogP 6.18, HBA 4, HBD 2, PSA 68.18, QED 0.4
Compound (SMILES): COC(=O)c1cc(Oc2ccccc2NC(=O)Nc2ccc(C(C)(C)C)cc2)n(-c2ccccc2)n1
InChIKey: GZAVBDLMSKYJFX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 484.56, ALogP 6.39, HBA 6, HBD 2, PSA 94.48, QED 0.31
Compound (SMILES): COCCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: VAPFYVRZDCWUAW-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 520.5, ALogP 4.55, HBA 5, HBD 0, PSA 45.25, QED 0.49
Compound (SMILES): COC(=O)c1cc(-c2ccc(/C=C3\SC(=O)N(CCC(=O)O)C3=O)s2)ccc1O
InChIKey: QVMNWGOAVSGSIR-DHDCSXOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 433.46, ALogP 3.42, HBA 8, HBD 2, PSA 121.21, QED 0.53
Compound (SMILES): O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: KXZARDUIYCLEFF-AATRIKPKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.59, ALogP 5.08, HBA 3, HBD 2, PSA 59.57, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO
InChIKey: RZRNAYUHWVFMIP-KTKRTIGZSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of DGKalpha in human erythrocytes using OAG as substrate preincubated for 1 min followed by OAG addition and measured after 8 mins in presence of [gamma-32P]ATP
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 356.55, ALogP 4.92, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIKey: VBICKXHEKHSIBG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.56, ALogP 5.14, HBA 4, HBD 2, PSA 66.76, QED 0.25
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(OC)ccc4OC)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: FMVGOCSAVOSOBY-DHTGQPOCSA-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 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 580.38, ALogP 1.09, HBA 10, HBD 4, PSA 143.65, QED 0.24
Compound (SMILES): CN(C)CCc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: FHBCISVJYBZZFY-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 349.84, ALogP 3.54, HBA 5, HBD 1, PSA 58.36, QED 0.76
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2ccccc12.[Na+]
InChIKey: VKCDXDVHQVWUKA-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 300.38, ALogP 3.98, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c(C)nn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: JOAPVBJGWDLSMU-GOSISDBHSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 456.55, ALogP 2.15, HBA 9, HBD 1, PSA 107.75, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: BNPWQWJVBHTYKU-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.27, ALogP 3.92, HBA 4, HBD 0, PSA 53.51, QED 0.73
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H](C(F)(F)F)N3CC(F)(F)F
InChIKey: ZRLFPURXVGRESW-LLVKDONJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.23, ALogP 4.24, HBA 3, HBD 1, PSA 45.33, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: RUHSIDVLGJUHKC-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.38, ALogP 3.63, HBA 4, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): Cc1ccc([C@H]2COc3cc4[nH]c(=O)cc(C(F)(F)F)c4cc3N2CC(F)(F)F)cc1
InChIKey: HQNOVZYEKYYMRF-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.36, ALogP 5.36, HBA 3, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC(C(F)(F)F)N3CC(F)(F)F
InChIKey: ZRLFPURXVGRESW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 420.23, ALogP 4.24, HBA 3, HBD 1, PSA 45.33, QED 0.7
Compound (SMILES): C=C(CN1CCC(Cc2ccccc2)CC1)C(=O)c1ccc(OC)cc1
InChIKey: UQILZUNDEHUPRM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat brain membrane NR2B receptor
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 349.47, ALogP 4.39, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cc1ccc([C@@H]2COc3cc4[nH]c(=O)cc(C(F)(F)F)c4cc3N2CC(F)(F)F)cc1
InChIKey: HQNOVZYEKYYMRF-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 442.36, ALogP 5.36, HBA 3, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): CC[C@H](Cn1c(=O)c(-c2cccc(OC)c2Cl)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)NC1CCCC1
InChIKey: FMLZUVLSVOQILD-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 582.04, ALogP 6.16, HBA 6, HBD 1, PSA 65.26, QED 0.31
Compound (SMILES): CC(C(O)c1ccc(N)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: JYSPUXVXLLZVOP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat brain membrane NR2B receptor
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 324.47, ALogP 3.65, HBA 3, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccccc2)C1
InChIKey: CPUSZGGMULHGKM-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 373.48, ALogP 4.94, HBA 3, HBD 2, PSA 47.86, QED 0.64
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: RCWPZOXXFWBBOR-SAWYMBPVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 483.47, ALogP 4.57, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CC[C@@H](Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)NC1CCCC1
InChIKey: WTOKBVWULGQFCD-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 565.58, ALogP 5.65, HBA 6, HBD 1, PSA 65.26, QED 0.34
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1
InChIKey: DARUPYPUJIPCQB-NYSBEXSLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.45, ALogP 4.18, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)ccc1Br
InChIKey: YCUXLBRKJVWVHW-DNVKUUNQSA-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 519.51, ALogP 5.21, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1
InChIKey: SZFYZDIPRMLBDC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: HEVLHKWIATUOPS-NYSBEXSLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.44, ALogP 3.41, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): c1cc(-c2cnc3ccccn23)nc(N2CCCNCC2)c1
InChIKey: KGYFQWYUMAVGMP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 293.37, ALogP 2.2, HBA 5, HBD 1, PSA 45.46, QED 0.79
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CNC4)n3)n2c1
InChIKey: RDTAHMIMQLRAMR-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 299.77, ALogP 2.43, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNC4)n3)n2c1
InChIKey: NAMQQRIYZTTYCJ-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 313.79, ALogP 2.82, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC2CN(C(=O)OCC(C)C)CCC2C(=O)O)cc1
InChIKey: POTOMCOFEWNITE-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 534.65, ALogP 6.02, HBA 6, HBD 1, PSA 102.1, QED 0.32
Compound (SMILES): NC1CCCN(c2cccc(-c3cnc4ccccn34)n2)C1
InChIKey: HPHFLWOBCIXIGR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 293.37, ALogP 2.32, HBA 5, HBD 1, PSA 59.45, QED 0.79
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2CN(C(=O)OCC(C)C)CCC2C(=O)O)cc1
InChIKey: KIAYYQXSCFRAQS-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 520.63, ALogP 5.63, HBA 6, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): CC(C)c1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2)n1
InChIKey: FECWLONQLNLRBM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.49, ALogP 7.33, HBA 5, HBD 2, PSA 77.41, QED 0.28
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1Oc1ccnn1-c1ccccc1
InChIKey: DGVWUTKVLBJZPN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.41, ALogP 6.21, HBA 5, HBD 2, PSA 77.41, QED 0.36
Compound (SMILES): CCc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2)n1
InChIKey: IVUQPTJYHLQOSU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.46, ALogP 6.77, HBA 5, HBD 2, PSA 77.41, QED 0.3
Compound (SMILES): COCCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZGGCVDLJPIVYGN-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.5, ALogP 5.32, HBA 4, HBD 0, PSA 36.02, QED 0.46
Compound (SMILES): COC(=O)c1cc(-c2ccc(/C=C3\SC(=O)N(CCC(=O)O)C3=O)o2)ccc1O
InChIKey: QTTGEGQCSCMHOQ-DHDCSXOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.4, ALogP 2.95, HBA 8, HBD 2, PSA 134.35, QED 0.54
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C1=O
InChIKey: GXABMXZYEVFMKB-MLPAPPSSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 389.34, ALogP 2.47, HBA 7, HBD 3, PSA 145.35, QED 0.66
Compound (SMILES): CC(=O)OCC(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: SOFIYRUCAHSTSH-VOTSOKGWSA-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 553.63, ALogP 5.65, HBA 4, HBD 1, PSA 65.64, QED 0.23
Compound (SMILES): CC(=O)NCC(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: OIDRKZCFSVOPSB-VOTSOKGWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 552.64, ALogP 5.22, HBA 3, HBD 2, PSA 68.44, QED 0.31
Compound (SMILES): CN(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: LHOJCAANCHXMQJ-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 335.82, ALogP 3.5, HBA 5, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): CCC1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JOSPPBBPKVWYPI-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.55, ALogP 4.69, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): CC1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JKFPLTSHRKSYDP-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 = 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(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: HAKJUVBTRWXTRU-QGZVFWFLSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 442.53, ALogP 1.84, HBA 9, HBD 1, PSA 107.75, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: ZVOUEDZXAGJSST-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.44, ALogP 3.76, HBA 4, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: XCGUEGNMUWVFAR-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 405.83, ALogP 3.26, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): Cc1cccc([C@@H]2COc3cc4[nH]c(=O)cc(C(F)(F)F)c4cc3N2CC(F)(F)F)c1
InChIKey: OSDVUWDMBUJPMG-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.36, ALogP 5.36, HBA 3, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): Cc1cccc([C@H]2COc3cc4[nH]c(=O)cc(C(F)(F)F)c4cc3N2CC(F)(F)F)c1
InChIKey: OSDVUWDMBUJPMG-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.36, ALogP 5.36, HBA 3, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H](c1ccccc1)N3CC(F)(F)F
InChIKey: MDOUYWPWXICVMI-MRXNPFEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.33, ALogP 5.05, HBA 3, HBD 1, PSA 45.33, QED 0.58
Compound (SMILES): CC[C@H](Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)NC1CCCC1
InChIKey: WTOKBVWULGQFCD-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.58, ALogP 5.65, HBA 6, HBD 1, PSA 65.26, QED 0.34
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: CFJFLGFKZVSNPA-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori glutamate racemase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.96, ALogP 3.43, HBA 9, HBD 0, PSA 103.43, QED 0.37
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21
InChIKey: NNZDBCPMOOEFTE-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori glutamate racemase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.52, ALogP 3.82, HBA 7, HBD 0, PSA 74.71, QED 0.42
Compound (SMILES): c1ccc(Oc2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)cc1
InChIKey: XGJQODFEQXTHJO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 396.48, ALogP 6.29, HBA 6, HBD 1, PSA 59.93, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCNCC1
InChIKey: RJBNLDIMJDGXNV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.57, ALogP 3.09, HBA 8, HBD 2, PSA 100.11, QED 0.48
Compound (SMILES): CC(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N(C)Cc2ccccc2)c1
InChIKey: JRHSRYQBHPEYGL-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 439.38, ALogP 3.66, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): NC1CCN(c2cccc(-c3cnc4ccccn34)n2)CC1
InChIKey: IIFGHPXNBQICTF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 293.37, ALogP 2.32, HBA 5, HBD 1, PSA 59.45, QED 0.79
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br
InChIKey: AJSTYDSDEMNGQP-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 453.4, ALogP 4.05, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): c1cc(-c2cnc3ccccn23)nc(N2C[C@H]3C[C@@H]2CN3)c1
InChIKey: KOKHPJWFRDIFCN-CHWSQXEVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 291.36, ALogP 1.95, HBA 5, HBD 1, PSA 45.46, QED 0.78
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)nc1
InChIKey: NEACKVWUVKVBMA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.48, ALogP 6.59, HBA 5, HBD 2, PSA 81.07, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)c1
InChIKey: RGJJVFKNBSTCCV-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 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 518.61, ALogP 5.69, HBA 6, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2F)n1
InChIKey: WTYJFJSIUDSYRK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.43, ALogP 6.65, HBA 5, HBD 2, PSA 77.41, QED 0.3
Compound (SMILES): COc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: KXCFFAUBQJIUMC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 498.46, ALogP 6.52, HBA 6, HBD 2, PSA 86.64, QED 0.3
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2C)n1
InChIKey: FITFHSPEKBWMGC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.46, ALogP 6.82, HBA 5, HBD 2, PSA 77.41, QED 0.32
Compound (SMILES): COC(=O)c1cc(-c2ccc(/C=C3\SC(=O)N(CC(=O)O)C3=O)o2)ccc1O
InChIKey: YWQYPVBEHPRFNZ-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 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 403.37, ALogP 2.56, HBA 8, HBD 2, PSA 134.35, QED 0.57
Compound (SMILES): COC(=O)c1cc(-c2ccc(/C=C3\SC(=O)N(CC(=O)O)C3=O)s2)ccc1O
InChIKey: NNCWLGGQLKDCDH-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 419.44, ALogP 3.03, HBA 8, HBD 2, PSA 121.21, QED 0.56
Compound (SMILES): N#CCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: BFPVIFSFUVSFRI-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 501.46, ALogP 4.43, HBA 5, HBD 0, PSA 59.81, QED 0.53
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)OC)c3)o2)C1=O
InChIKey: ZRPFOBBNDMLKPP-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 417.4, ALogP 2.65, HBA 9, HBD 1, PSA 123.35, QED 0.58
Compound (SMILES): CCNC(=O)NCC(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: BFQKLEKDFBXDCU-BQYQJAHWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 581.68, ALogP 5.4, HBA 3, HBD 3, PSA 80.47, QED 0.25
Compound (SMILES): CN(C)C(=O)c1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: VVKUPAOTJZUXIB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.8, ALogP 3.14, HBA 5, HBD 1, PSA 75.43, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: ANTFYLRHYKKIKQ-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.52, ALogP 4.3, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): CC#CCn1c(C(=O)NCc2nc(C)cc3ccccc23)nnc1N1CCCC(N)C1
InChIKey: DQACYJHUZNCJLX-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 417.52, ALogP 2.02, HBA 7, HBD 2, PSA 101.96, QED 0.62