lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: ADDYZXQTBNTXEL-QXIHQKPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 600.22, ALogP 5.02, HBA 5, HBD 1, PSA 59.13, QED 0.42
Compound (SMILES): Cc1cccc(C)c1CS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: YOFBEFNLUYVWRR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 705.32, ALogP 9.08, HBA 4, HBD 2, PSA 88.4, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WYGLGBXUEUHKTI-INYUMPDKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 965.21, ALogP -0.68, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): Cc1nc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)sc1C
InChIKey: CLGJTXHDZWXDFZ-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 391.54, ALogP 1.01, HBA 6, HBD 1, PSA 68.78, QED 0.83
Compound (SMILES): Cc1cc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)sn1
InChIKey: YGJXGPBQEVQQHA-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 377.51, ALogP 0.7, HBA 6, HBD 1, PSA 68.78, QED 0.84
Compound (SMILES): Cc1cnc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)s1
InChIKey: AKQDDAGZOVUBQR-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 377.51, ALogP 0.7, HBA 6, HBD 1, PSA 68.78, QED 0.84
Compound (SMILES): C[C@@H]1NC(N)=Nc2cccc(Cl)c21
InChIKey: XFMPGBXLGWZMQP-YFKPBYRVSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 195.65, ALogP 1.95, HBA 3, HBD 2, PSA 50.41, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1
InChIKey: PLVGDGRBPMVYPB-JUJUEEDWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 494.59, ALogP 2.04, HBA 6, HBD 1, PSA 104.98, QED 0.66
Compound (SMILES): Cc1nc([C@H](C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1
InChIKey: CDBUNSHQNIFGRK-WXFUMESZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.59, ALogP 2.04, HBA 6, HBD 1, PSA 104.98, QED 0.66
Compound (SMILES): Clc1ccc2cc(C[C@H]3CCCN3)[nH]c2n1
InChIKey: LJIQRYQTOONAEE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 235.72, ALogP 2.51, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccco1
InChIKey: WXWKOSFZEOPAMZ-YMPZKCBVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.57, ALogP 3, HBA 4, HBD 2, PSA 91.65, QED 0.68
Compound (SMILES): Clc1ccc2cc(C[C@@H]3CCCN3)[nH]c2n1
InChIKey: LJIQRYQTOONAEE-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 3715 nM (pChEMBL 5.429999828338623)
Descriptors: MW 235.72, ALogP 2.51, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)c3ccc4c(Cl)c[nH]c4c3)C2=O)c(F)c1
InChIKey: SHPMWTMYZBWWNK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 531.01, ALogP 3.29, HBA 6, HBD 2, PSA 103.33, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: NTOOJLUHUFUGQI-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 451.46, ALogP 2.99, HBA 7, HBD 4, PSA 155.66, QED 0.27
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: JENHCPNBBPPGMN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 526.06, ALogP 3.06, HBA 7, HBD 1, PSA 87.54, QED 0.46
Compound (SMILES): CC(=O)c1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: ZEFFHAAJFSXHDB-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.45, ALogP 3.24, HBA 7, HBD 3, PSA 143.63, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: PQCMELOIIPXKML-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 485.52, ALogP 4.78, HBA 7, HBD 4, PSA 138.59, QED 0.21
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2ccccc2[nH]1
InChIKey: WBMVFDFFHCFFBG-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 228.34, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): COc1ccc(CCN2CCC[C@@H]2C)cc1
InChIKey: NPUSLESRSBDEHN-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc(CCN2CCC[C@H]2C)cc1
InChIKey: NPUSLESRSBDEHN-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc2[nH]c(CCN3CCCC3)cc2c1
InChIKey: IVJNJVNKYYOCPC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 214.31, ALogP 2.81, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): C[C@H]1CCCN1CCc1cc2ccccc2[nH]1
InChIKey: WBMVFDFFHCFFBG-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 228.34, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: HGBSJRRASROYHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 458.52, ALogP 6.06, HBA 5, HBD 2, PSA 85.41, QED 0.34
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)cc21
InChIKey: KIPJKVFPFLSCTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 473.55, ALogP 4.84, HBA 6, HBD 2, PSA 106.66, QED 0.44
Compound (SMILES): CC(C)Cn1cnc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: NNJSSMPAUSDJOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 429.47, ALogP 6.09, HBA 4, HBD 1, PSA 59.39, QED 0.37
Compound (SMILES): O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: HIZOPJQOPKRKFM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cytosolic PLA2alpha by GLU micelle assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 746.16, ALogP 9.77, HBA 4, HBD 2, PSA 88.4, QED 0.12
Compound (SMILES): CCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: RHHIHFNKCAJEAJ-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.51, ALogP 3.86, HBA 7, HBD 0, PSA 92.04, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1OC
InChIKey: ULJPHQBUSSNWMI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.34, ALogP 3.01, HBA 5, HBD 0, PSA 49.17, QED 0.73
Compound (SMILES): Cc1ccc2nc(Cc3ccc(Br)cc3)n(CCCN(C)C)c2c1
InChIKey: NAZLGRPSEFDGBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha-7 nAChR expressed in GH4C1-F7 cells assessed as effect on calcium influx by FLIPR
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 386.34, ALogP 4.65, HBA 3, HBD 0, PSA 21.06, QED 0.62
Compound (SMILES): CSc1nc2c(Nc3cccc(NC(C)=O)c3)c3ccccc3nc2s1
InChIKey: UCTGFDHJSYMCOX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-mediated Crithidia fasciculata kDNA decatenation using ethidium bromide staining by agarose gel electrophoresis
Measurement: IC50 = 29560 nM (pChEMBL 4.53000020980835)
Descriptors: MW 380.5, ALogP 5.27, HBA 6, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1cccc(OC)c1
InChIKey: XQRFKDJVDZKQDO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 397.52, ALogP 3.37, HBA 5, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): Cc1nc([C@H](C(=O)N2CCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1
InChIKey: KEPLTYGEHMAOOM-DNVJHFABSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.57, ALogP 2.41, HBA 5, HBD 1, PSA 95.75, QED 0.71
Compound (SMILES): CC1NC(NCC(F)F)=Nc2c(Cl)ccc(Cl)c21
InChIKey: XHZPPFKLWGSAMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccoc1
InChIKey: NKPQMZIRNXPBTM-DNVJHFABSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 465.59, ALogP 3.39, HBA 4, HBD 2, PSA 91.65, QED 0.68
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: KJUQWLSBEXCOOD-XYOKQWHBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 524.04, ALogP 3.48, HBA 7, HBD 1, PSA 87.54, QED 0.49
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc([N+](=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JVCPYPQAYGVFKK-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.41, ALogP 2.94, HBA 8, HBD 3, PSA 169.7, QED 0.19
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Cl)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: NTHJOVDURNHHQP-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.85, ALogP 3.69, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: KINIBOSGQKLOIT-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 428.85, ALogP 3.69, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): CCOc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: KSXJPHJLAQLPKH-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.46, ALogP 3.43, HBA 7, HBD 3, PSA 135.79, QED 0.32
Compound (SMILES): COc1cccc(CCN2CCCC2)c1
InChIKey: JLMYWUJQHKXCOU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 205.3, ALogP 2.33, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1cccc(CCN2CCC[C@@H]2C)c1
InChIKey: INKHQVYBVMGBHD-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cccc(CCN2CCC[C@H]2C)c1
InChIKey: INKHQVYBVMGBHD-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc(CCN2CCCC2)cc1
InChIKey: JMIPWGFKCQDIBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 205.3, ALogP 2.33, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CC(C)Cn1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: CCBGJAGRJLJASE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 444.49, ALogP 5.67, HBA 5, HBD 2, PSA 85.41, QED 0.37
Compound (SMILES): COc1ccccc1CCN1CCC[C@@H]1C
InChIKey: KDVUGYDZNTZESD-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccccc1CCN1CCC[C@H]1C
InChIKey: KDVUGYDZNTZESD-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: JROHZAVCRBVEGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 494.53, ALogP 4.6, HBA 7, HBD 2, PSA 119.55, QED 0.37
Compound (SMILES): Nc1nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc2n1-c1ccccc1
InChIKey: FBAOMSQXJXDFPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.49, ALogP 6.61, HBA 4, HBD 2, PSA 72.52, QED 0.31
Compound (SMILES): CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: JKNVIONDDVKVIP-INYUMPDKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 965.21, ALogP -0.54, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XGZZHZMWIXFATA-UEZBDDGYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)[C@H](C)N)C(C)C)c1
InChIKey: SOSFYACMVJVEJQ-XBDRXADTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 610.24, ALogP 4.35, HBA 6, HBD 2, PSA 91.14, QED 0.46
Compound (SMILES): Nc1cccc(-c2ccc(Cn3ccnc3)cn2)c1
InChIKey: XCGVFGSQCALKLR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 250.31, ALogP 2.58, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)(C)OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: CRCQUPUJAMIWQE-AZKXBNKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFGJOBZLFYQWNI-UBPYUYODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.55, ALogP 3.98, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): Cc1csc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: QOKSEPRQIMJQDD-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.51, ALogP 0.7, HBA 6, HBD 1, PSA 68.78, QED 0.84
Compound (SMILES): CSc1nc2c(Nc3cccc(N)c3)c3ccccc3nc2s1
InChIKey: NVIRSWYJDAOKLA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-mediated Crithidia fasciculata kDNA decatenation using ethidium bromide staining by agarose gel electrophoresis
Measurement: IC50 = 16740 nM (pChEMBL 4.78000020980835)
Descriptors: MW 338.46, ALogP 4.89, HBA 6, HBD 2, PSA 63.83, QED 0.41
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCCC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: DWIOHHAGWJCPQF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 427.98, ALogP 4.55, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Cc1nc([C@H](C(=O)N(C)CCO)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1
InChIKey: LOBKVXVGQZRYKH-DNVJHFABSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 482.58, ALogP 1.63, HBA 6, HBD 2, PSA 115.98, QED 0.59
Compound (SMILES): Cc1nnc(-c2cccc(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: LOQFPSAYBYTGOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 333.39, ALogP 3.85, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1nnc(-c2cccc(-c3ccc(C(=O)NCC4CC4)cc3C)c2)o1
InChIKey: ZOUMQGXEYGSCKD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 347.42, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N3C)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: CXCHRIAFYHUSTE-MSRBBVSSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membrane
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 710.57, ALogP 8.78, HBA 6, HBD 0, PSA 59.08, QED 0.17
Compound (SMILES): CC1NC(NCCC2CCCCC2)=Nc2ccccc21
InChIKey: LDIHEPKCCPFSSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 271.41, ALogP 3.9, HBA 3, HBD 2, PSA 36.42, QED 0.87
Compound (SMILES): Cc1ccc(-c2ncc[nH]2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: GUBQMVZGYLUUSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.42, ALogP 4.19, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)[nH]1
InChIKey: MJEBBSBLMQZLPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.43, ALogP 3.9, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CCOc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: NDAUWXQUCGWZGL-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 438.46, ALogP 3.43, HBA 7, HBD 3, PSA 135.79, QED 0.32
Compound (SMILES): C/C(=C\S(=O)(=O)NC1CCN(c2ccc(-n3ccnc3CN(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIKey: CEBGXJOHASCKOD-CCEZHUSRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 538.07, ALogP 3.87, HBA 7, HBD 1, PSA 87.54, QED 0.47
Compound (SMILES): COc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: REACUBXXZFBLMO-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): COc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: UKZVMBMYDRZSBX-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): NC1=Nc2cccc(Cl)c2CN1
InChIKey: UDUQYNVUNNDSEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): NC1=Nc2ccc(Cl)c(Cl)c2CN1
InChIKey: VBKOTIVQMCTTAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 216.07, ALogP 2.04, HBA 3, HBD 2, PSA 50.41, QED 0.7
Compound (SMILES): Cc1ccc(CCN2CCC[C@@H]2C)cc1
InChIKey: BFMXEUSPYLVDSY-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 203.33, ALogP 3.02, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1ccc(CCN2CCC[C@H]2C)cc1
InChIKey: BFMXEUSPYLVDSY-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 203.33, ALogP 3.02, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1ccc(CCN2CCCC2)cc1
InChIKey: RLADTPQRCGVXDS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 189.3, ALogP 2.63, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COc1ccccc1CCN1CCCC1
InChIKey: YLUDJHIUYWQPKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 205.3, ALogP 2.33, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21.CS(=O)(=O)O
InChIKey: OMLMIMBQEODIGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 457.53, ALogP 6.67, HBA 4, HBD 2, PSA 72.52, QED 0.32
Compound (SMILES): Cc1cccc(CCN2CCC[C@@H]2C)c1
InChIKey: PXZKWHANTMQGIH-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 203.33, ALogP 3.02, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1cccc(CCN2CCC[C@H]2C)c1
InChIKey: PXZKWHANTMQGIH-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 203.33, ALogP 3.02, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CS(=O)(=O)O.Cc1nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc2n1CC(C)C
InChIKey: UYSKRPOKHZDHLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 442.51, ALogP 7, HBA 3, HBD 1, PSA 46.5, QED 0.32
Compound (SMILES): CC(C)Cn1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21.CS(=O)(=O)O
InChIKey: NADJHSGVCGEDEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 443.5, ALogP 6.28, HBA 4, HBD 2, PSA 72.52, QED 0.34
Compound (SMILES): CNCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(Cl)cc2)CC1)C(C)C
InChIKey: AFYRPFJWRJINKI-VATRQPNGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 610.24, ALogP 4.22, HBA 6, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)[C@@H](C)N)C(C)C)c1
InChIKey: SOSFYACMVJVEJQ-NPAPAHQKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 610.24, ALogP 4.35, HBA 6, HBD 2, PSA 91.14, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WWFAEBUHIGIWNK-KHLMYIKTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 951.19, ALogP -1.07, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CHQPBFJDZBBZJD-OGHQQVQQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1043.33
Compound (SMILES): CSc1nc2c(Nc3cc(N)cc(CO)c3)c3ccccc3nc2s1
InChIKey: OKEFUPIHXFSNOY-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-mediated Crithidia fasciculata kDNA decatenation using ethidium bromide staining by agarose gel electrophoresis
Measurement: IC50 = 18040 nM (pChEMBL 4.739999771118164)
Descriptors: MW 368.49, ALogP 4.38, HBA 7, HBD 3, PSA 84.06, QED 0.37
Compound (SMILES): Cc1nsc(N2CCCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: OLYKJWCSZWALRH-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 392.53, ALogP 0.49, HBA 7, HBD 1, PSA 81.67, QED 0.81
Compound (SMILES): Cc1nsc(C2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: VOGHUMVQJUHEBV-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 377.51, ALogP 1.15, HBA 6, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): CC(C)Oc1cccc2c1N=C(NCC(F)F)NC2C
InChIKey: ADOGGHZNEGBRNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 283.32, ALogP 2.98, HBA 4, HBD 2, PSA 45.65, QED 0.89
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: LKRPIMOVLOWXBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 413.95, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): COc1c(Cl)ccc2c1C(C)NC(NCC(F)F)=N2
InChIKey: PZVDYPMNMHJRDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 289.71, ALogP 2.86, HBA 4, HBD 2, PSA 45.65, QED 0.9
Compound (SMILES): CC1NC(NCC2COCCO2)=Nc2ccccc21
InChIKey: DTAMZVILANRPCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 261.32, ALogP 1.34, HBA 5, HBD 2, PSA 54.88, QED 0.84
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1coc(C(F)(F)F)n1
InChIKey: BCVTVMJUOJKICM-NJDAHSKKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 520.55, ALogP 3.42, HBA 5, HBD 2, PSA 104.54, QED 0.58
Compound (SMILES): CC1NC(NC[C@H]2CCCO2)=Nc2ccccc21
InChIKey: XJJFHVFYLDRUNX-RRKGBCIJSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 245.33, ALogP 2.11, HBA 4, HBD 2, PSA 45.65, QED 0.84
Compound (SMILES): CC1NC(NC2CCCCN(C)C2=O)=Nc2ccccc21
InChIKey: CJPGCACCPJLCFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 286.38, ALogP 1.94, HBA 4, HBD 2, PSA 56.73, QED 0.83
Compound (SMILES): CSc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: XYYGFCDTBHAUSN-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 412.6, ALogP 4.09, HBA 5, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): CCCCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: VOMXAEVLYMPJDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 389.5, ALogP 5.19, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)no1
InChIKey: AMGRFGOMMLURCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.42, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: VEAZXTGDLQXXBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): CCCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: BHUPGRGYQVYNBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 375.47, ALogP 4.8, HBA 4, HBD 1, PSA 68.02, QED 0.64
Compound (SMILES): C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
InChIKey: BBLGCDSLCDDALX-LKGBESRRSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochondrial complex 1 assessed as reduction in enzyme activity by NADH-HU oxidoreductase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.57, ALogP 5.46, HBA 5, HBD 2, PSA 71.81, QED 0.39
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)(C)C)oc(=O)c(C)c1O
InChIKey: NURGVQPRMMBBGV-HVUCGZAQSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.46, ALogP 5.09, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)C)oc(=O)c(C)c1O
InChIKey: RSPHANBIMXMURX-DTCTWCMCSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 > 26600 nM (pChEMBL 4.574999809265137)
Descriptors: MW 304.43, ALogP 4.7, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CCc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: CVJDIBOZSPIVKU-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.46, ALogP 3.6, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): CCCc1c(C/C=C(\C)C/C=C/C(C)(C)C)[nH]c(=O)c(C)c1O
InChIKey: ZDOKCEVQABSUAF-HVUCGZAQSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 317.47, ALogP 4.82, HBA 2, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: SKVZAVBUTKYIAK-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1ccc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: PAFAWYISTWGZAG-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1C.[Na+]
InChIKey: ZMXRETZYSNXXLP-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1cccc(CCN2CCCC2)c1
InChIKey: AXQOVIUHTPHFNE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 189.3, ALogP 2.63, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): O=C(OCCOCCOCCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: WKKIQRBOXWIRFP-YBCXJFLXSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-w
Measurement: Ki = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 1010.87
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)OCC)C4=O)cc3)cc2)SC1=S
InChIKey: MSTLRYGUKWIUFM-XAXJTDPRSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-Xl
Measurement: Ki = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 839.05, ALogP 7.85, HBA 12, HBD 0, PSA 111.68, QED 0.05
Compound (SMILES): CC(C)Cn1cnc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21
InChIKey: FGRSPBXZSPTKJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 428.49, ALogP 6.69, HBA 3, HBD 1, PSA 46.5, QED 0.34
Compound (SMILES): Nc1nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc2[nH]1
InChIKey: DCHSZLGIZGOIKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 387.39, ALogP 5.15, HBA 3, HBD 3, PSA 83.38, QED 0.4
Compound (SMILES): CCNc1nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc2[nH]1
InChIKey: JFJAWGFAJIEXBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 415.45, ALogP 6, HBA 3, HBD 3, PSA 69.39, QED 0.33
Compound (SMILES): CCC(c1ccc(-c2ccsc2Cl)cc1)n1ccnc1
InChIKey: YHVJPAIZSRNTJK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli co-expressed with NADPH-P450 reductase
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 302.83, ALogP 5.26, HBA 3, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN)C(C)C)c1
InChIKey: JCRLKKFCFDVDDV-VATRQPNGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 610.24, ALogP 4.35, HBA 6, HBD 2, PSA 91.14, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CN)C(C)C)c1
InChIKey: YBORROWXCFESBC-LBRLCBGXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 596.22, ALogP 3.96, HBA 6, HBD 2, PSA 91.14, QED 0.48
Compound (SMILES): CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: DPJOADTYQPSSOH-LWFLANIVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 951.19, ALogP -0.93, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OBDOGETZOBOLDY-GCFINZEGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 985.2, ALogP -0.41, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): COc1ccccc1-c1ccc(Cn2ccnc2)cn1
InChIKey: HYYJAJLUYBIUOD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 265.32, ALogP 3, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CCOC(C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CJCCEOMVGVWFDI-VGQJWJISSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): Fc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1F
InChIKey: MFCKBKUCJVOIPW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 271.27, ALogP 3.27, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: AOPYQGHIYMDBCU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 265.32, ALogP 3, HBA 4, HBD 0, PSA 39.94, QED 0.73