lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)CC(C)C
InChIKey: GSEWOBPWXZKJLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 338.41, ALogP 3.81, HBA 5, HBD 3, PSA 100.92, QED 0.66
Compound (SMILES): CCC(C)C(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: GGNUJBNONVTLHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.41, ALogP 3.81, HBA 5, HBD 3, PSA 100.92, QED 0.66
Compound (SMILES): CCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: YGUDCFAGRCRLHT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.4, ALogP 3.52, HBA 6, HBD 2, PSA 100.19, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(C1CCNC1)=CC2)c1c(Cl)nc2sccn12
InChIKey: LDEQLBJRYFYFBT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of human alpha-2a adrenergic receptor
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.95, ALogP 3.4, HBA 6, HBD 2, PSA 75.5, QED 0.68
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C(C)C
InChIKey: AALMZTNNZVHOAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.4, ALogP 3.38, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C1CC1
InChIKey: ABOUXXMKTJTICI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 324.38, ALogP 3.13, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): Cc1ccnc2c1ccc1c(C)ccnc12
InChIKey: JIVLDFFWTQYGSR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): C[C@H]1CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: MMFSFQDCALVVNK-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@@H]1OC[C@@H](C[N+](C)(C)C)O[C@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-OAINAWNSSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O[C@@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-RWDYHCJXSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C[C@@H]1OC[C@@H](C[N+](C)(C)C)O[C@@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-HHDYSPPTSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(C)(=O)=O)CC2)ccc2[nH]ccc12
InChIKey: XTCHBPCWJUSYFA-HWKANZROSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.62, ALogP 3.9, HBA 6, HBD 3, PSA 113.91, QED 0.45
Compound (SMILES): Oc1ccccc1/C=N/CCCC/N=C/c1ccccc1O
InChIKey: CCJAYIGMMRQRAO-IWGRKNQJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 296.37, ALogP 3.42, HBA 4, HBD 2, PSA 65.18, QED 0.61
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCNCC2)ccc2[nH]ccc12
InChIKey: MODWLWDUUDGOEB-NSCUHMNNSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.48, ALogP 3.41, HBA 5, HBD 3, PSA 79.77, QED 0.64
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCNCC2)ccc2[nH]ccc12
InChIKey: BUCGAQTZOOCIRW-DUXPYHPUSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.5, ALogP 3.8, HBA 5, HBD 3, PSA 79.77, QED 0.6
Compound (SMILES): Oc1ccccc1/C=N/CC/N=C/c1ccccc1O
InChIKey: VEUMANXWQDHAJV-JYFOCSDGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 268.32, ALogP 2.64, HBA 4, HBD 2, PSA 65.18, QED 0.65
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)CO[C@@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-YMQJAAJZSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): CC1(C)COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: YYKQDBAAANMOGS-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): CC1(C)CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: IAMLKTAMOFMTDP-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)COC1(C)C.[I-]
InChIKey: QEMZFYRAGKOYMF-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N)CC2)ccc2[nH]ccc12
InChIKey: SZJIXBKHTOPEKG-DUXPYHPUSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](C[N+](C)(C)C)COC1(C)C.[I-]
InChIKey: QEMZFYRAGKOYMF-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)OC1(C)C.[I-]
InChIKey: ARKMSPVEHZPKKM-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): C[C@@H]1OC[C@@H](C[N+](C)(C)C)OC1(C)C.[I-]
InChIKey: ARKMSPVEHZPKKM-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): CC1(C)OC[C@@H](C[N+](C)(C)C)OC1(C)C.[I-]
InChIKey: HHQWGXVMIJSVBU-HNCPQSOCSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 216.34, ALogP 1.67, HBA 2, HBD 0, PSA 18.46, QED 0.65
Compound (SMILES): Oc1ccccc1/C=N/CCC/N=C/c1ccccc1O
InChIKey: KLDZYURQCUYZBL-KLCVKJMQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.34, ALogP 3.03, HBA 4, HBD 2, PSA 65.18, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): C[C@@H]1CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: MMFSFQDCALVVNK-VTLYIQCISA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3sccc3n2)cn1
InChIKey: OCVPDJPZJKVHFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accumulation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.37, ALogP 1.57, HBA 8, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccccc2)cc1
InChIKey: YPQIFCODFNOMDY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.52, ALogP 5.58, HBA 1, HBD 1, PSA 36.1, QED 0.48
Compound (SMILES): COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1
InChIKey: VYXWHVDEWWHDLH-LJAQVGFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 692.88, ALogP 8.06, HBA 8, HBD 1, PSA 106.78, QED 0.14
Compound (SMILES): Cc1cc(NC(=O)C(C)(C)C)cc(S(=O)(=O)N2CCOCC2)c1C
InChIKey: IALHRRNWTXYGFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 354.47, ALogP 2.31, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)N2CCOCC2)c1C
InChIKey: GOJRXPJKDWGTKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.41, ALogP 3.39, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: PKRUKJFKTCSMRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 368.5, ALogP 2.7, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CCCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NJAXNCYAIWEOKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 382.53, ALogP 3.09, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCCCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: SCWPZBKWRIIRRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 396.55, ALogP 3.48, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)C2C(C)(C)C2(C)C)cc(S(=O)(=O)N2CCOCC2)c1C
InChIKey: NROWJKQDSUNENA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 394.54, ALogP 2.95, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: AWNRNVHRUCSKRX-FGYBOQAASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): O=C1NCCc2cc(F)c3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: SBPGNMNSCJJZOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 465.54, ALogP 4.38, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): O=C1NCCc2cc(F)c3c(c21)CC(NCCCc1c[nH]c2ccc(F)cc12)CO3
InChIKey: NFJKAVIMGUBTOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.45, ALogP 3.26, HBA 3, HBD 3, PSA 66.15, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: KNHAPSGCAQJAPG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 assessed as calcein AM accumulation by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 580.64, ALogP 5.72, HBA 7, HBD 2, PSA 123.04, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: UXDKFOLHVRBYPP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 assessed as calcein AM accumulation by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 595.66, ALogP 6.11, HBA 7, HBD 3, PSA 135.07, QED 0.15
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(NCCCc1c[nH]c2ccc(F)cc12)CO3
InChIKey: BGGVCPBLHFFERX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 393.46, ALogP 3.12, HBA 3, HBD 3, PSA 66.15, QED 0.58
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)cc3c(c2C1)C(=O)NCC3
InChIKey: BNXCKNFYLODKCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.51, ALogP 3.99, HBA 3, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: KMLCAXOEHCQJRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.49, ALogP 3.46, HBA 3, HBD 2, PSA 57.36, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: QMPVAJYKJRMMQD-FGYBOQAASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 4.08, HBA 4, HBD 0, PSA 30.93, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1ccccc1
InChIKey: PVDBTCWXKNGYRQ-KENNDZPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 4.08, HBA 4, HBD 0, PSA 30.93, QED 0.71
Compound (SMILES): CC(C)N(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: FLYMLAQXBDNKOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.54, ALogP 4.24, HBA 3, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4cccc([N+](=O)[O-])c4)[C@@H](C2)N(C)CC[C@]315
InChIKey: QKKWFNMREKYPDW-FGYBOQAASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: LMUXZZKASYSVCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 435.54, ALogP 4.24, HBA 3, HBD 2, PSA 57.36, QED 0.58
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3
InChIKey: VJOZSFVCVHBZFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 447.55, ALogP 4.38, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1cccc([N+](=O)[O-])c1
InChIKey: VWQZGDTVUHHSDR-KENNDZPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1ccc([N+](=O)[O-])cc1
InChIKey: KEMVZBGXSZOVDL-KENNDZPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: GSAFRMKQXDFZBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.52, ALogP 3.85, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: DDZGEVLBLXIJKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-induced adenylate cyclase activity
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.55, ALogP 4.24, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ccn(C4CCNCC4)c3n2)c1
InChIKey: IOBPQMXNKOPXNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.49, ALogP 2.35, HBA 7, HBD 2, PSA 75.44, QED 0.71
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: ADGMDJYORUZUNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 484.6, ALogP 3.66, HBA 8, HBD 1, PSA 79.54, QED 0.45
Compound (SMILES): Cc1n[nH]c2c1C(=O)CCC2
InChIKey: VROXGINCMQLXRS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 150.18, ALogP 1.24, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): Cc1n[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: HPTQHXKWSUVNNR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 178.23, ALogP 1.87, HBA 2, HBD 1, PSA 45.75, QED 0.66
Compound (SMILES): CCCNC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: ZXKLDYGEPALRQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 78620 nM (pChEMBL 4.099999904632568)
Descriptors: MW 307.49, ALogP 3.72, HBA 3, HBD 2, PSA 27.3, QED 0.83
Compound (SMILES): NC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: GXJVURRBUPFKPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 249.34, ALogP 2.21, HBA 3, HBD 2, PSA 54.43, QED 0.75
Compound (SMILES): CNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: KYJGZBFCLPEGEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 263.37, ALogP 2.47, HBA 3, HBD 2, PSA 40.44, QED 0.76
Compound (SMILES): CCNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: QGPMLMREOAIHHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 277.39, ALogP 2.86, HBA 3, HBD 2, PSA 40.44, QED 0.81
Compound (SMILES): CCCNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: AVWJOTJTXMDSPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 291.42, ALogP 3.25, HBA 3, HBD 2, PSA 40.44, QED 0.84
Compound (SMILES): Nc1ccc2cn[nH]c2c1
InChIKey: KEJFADGISRFLFO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): S=C(Nc1ccccc1)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: KFJULWOMXXXCAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 80450 nM (pChEMBL 4.090000152587891)
Descriptors: MW 325.44, ALogP 4.37, HBA 3, HBD 2, PSA 40.44, QED 0.8
Compound (SMILES): NC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: SRESKHZWUZZRAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 265.41, ALogP 2.68, HBA 3, HBD 2, PSA 41.29, QED 0.77
Compound (SMILES): CNC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: GNONMTQBVISFEP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 279.43, ALogP 2.94, HBA 3, HBD 2, PSA 27.3, QED 0.77
Compound (SMILES): CCNC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: IPWQBOAGNIOTBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 90120 nM (pChEMBL 4.039999961853027)
Descriptors: MW 293.46, ALogP 3.33, HBA 3, HBD 2, PSA 27.3, QED 0.82
Compound (SMILES): C#CCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccco2)c1=O
InChIKey: XGTLPGBZBAYREK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 396.35, ALogP 2.03, HBA 6, HBD 1, PSA 85.82, QED 0.52
Compound (SMILES): Cn1c(Cc2cccs2)nc2c1c(=O)n(CC1CC1)c(=O)n2Cc1ccco1
InChIKey: VHWYUMTZLRBOPH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 396.47, ALogP 2.6, HBA 8, HBD 0, PSA 74.96, QED 0.5
Compound (SMILES): C=CCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccco2)c1=O
InChIKey: LIMBCJHHZJITSJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 412.4, ALogP 2.59, HBA 7, HBD 0, PSA 74.96, QED 0.46
Compound (SMILES): CSCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: UFRAPVWLWUGSAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.5, ALogP 2.54, HBA 8, HBD 1, PSA 85.82, QED 0.51
Compound (SMILES): CSCCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccco2)c1=O
InChIKey: BTKPFKOQBYZHIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.45, ALogP 2.76, HBA 7, HBD 1, PSA 85.82, QED 0.49
Compound (SMILES): COCCn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(Cc2ccco2)c1=O
InChIKey: FPIHBXLUUOSXHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 394.43, ALogP 1.78, HBA 8, HBD 0, PSA 84.19, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KDTKBOMJHUSXPY-OTYZVKEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 460.57, ALogP 3.06, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: DTUJQGYUMHBIEC-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 514.54, ALogP 3.77, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Br)cc1.O=C(O)C(=O)O
InChIKey: QUHIZQDFMSQVAL-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 525.44, ALogP 3.52, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(I)cc1.O=C(O)C(=O)O
InChIKey: OZVXEQBRWQTEAI-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KQHULCCZMBRQPP-SWXPLBCQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 502.66, ALogP 4.05, HBA 5, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: DAAAXDDYDRQHMJ-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 515.44, ALogP 4.06, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: XSVNUWHYTFZHKK-APVPXXETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 480.99, ALogP 3.41, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): S=C(Nc1ccccc1)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: FQRBRPSDGDUNDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 75120 nM (pChEMBL 4.119999885559082)
Descriptors: MW 341.51, ALogP 4.83, HBA 3, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): COCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: GXOOFWBKWUTYIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.46, ALogP 1.84, HBA 9, HBD 0, PSA 84.19, QED 0.47
Compound (SMILES): COCCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccco2)c1=O
InChIKey: ACRHQCILRCGEKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 430.41, ALogP 2.05, HBA 8, HBD 0, PSA 84.19, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2ccco2)c1=O
InChIKey: GKJAWXNDLJPCHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 340.34, ALogP 1.26, HBA 8, HBD 0, PSA 88.1, QED 0.56
Compound (SMILES): CCSCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: QZPINWXZBCTSMC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.56, ALogP 2.94, HBA 9, HBD 0, PSA 74.96, QED 0.4
Compound (SMILES): CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: PPBHCKHMCRVBPO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 356.41, ALogP 2.2, HBA 7, HBD 1, PSA 85.82, QED 0.59
Compound (SMILES): Cn1c(Cc2c(F)cccc2F)nc2c1c(=O)n(CC1CC1)c(=O)n2Cc1ccco1
InChIKey: WCFZQVPJCXXOQP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.42, ALogP 2.82, HBA 7, HBD 0, PSA 74.96, QED 0.48
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(Cc2ccco2)c1=O
InChIKey: OKKKKDDZWVEAJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 364.41, ALogP 2.15, HBA 7, HBD 0, PSA 74.96, QED 0.54
Compound (SMILES): CCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIKey: KREASJLNBUJKES-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.41, ALogP 2.53, HBA 6, HBD 1, PSA 85.82, QED 0.57
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2ccco2)c1=O
InChIKey: QGMJNVQSONTZOK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 354.37, ALogP 1.74, HBA 8, HBD 0, PSA 88.1, QED 0.54
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: SSHDELUWPYLWLW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 370.43, ALogP 2.21, HBA 8, HBD 0, PSA 74.96, QED 0.54
Compound (SMILES): CCCn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(Cc2ccco2)c1=O
InChIKey: CTVYBDZFLIPCGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.43, ALogP 2.54, HBA 7, HBD 0, PSA 74.96, QED 0.52
Compound (SMILES): CCCn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2ccco2)c1=O
InChIKey: FPHCHSKRTSLIEQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 368.39, ALogP 2.13, HBA 8, HBD 0, PSA 88.1, QED 0.52
Compound (SMILES): C=CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: OCYNMYPMSJPZPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 382.45, ALogP 2.38, HBA 8, HBD 0, PSA 74.96, QED 0.48
Compound (SMILES): C#CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: PGYIIWBQROMXCJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 366.4, ALogP 1.81, HBA 7, HBD 1, PSA 85.82, QED 0.55
Compound (SMILES): CCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: MHAUZMSHZITGEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 384.46, ALogP 2.6, HBA 8, HBD 0, PSA 74.96, QED 0.51
Compound (SMILES): CN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1
InChIKey: ICAQZJCLBRKWBG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of GTPase by [gamma-32P]GTP spontaneous degradation assay
Measurement: EC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 367.28, ALogP 2.73, HBA 6, HBD 2, PSA 70.31, QED 0.87
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YKACTKXMYNIMHP-UYTYNIKBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 = 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.35, ALogP 0.13, HBA 7, HBD 4, PSA 111.74, QED 0.62
Compound (SMILES): C=Cc1ncc(OC)c2c1[nH]c1ccccc12
InChIKey: HJVIUZHNRJYUTG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.26, ALogP 3.37, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): O=Cc1csc2ccccc12
InChIKey: WDJLPQCBTBZTRH-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Irreversible inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation activity by double reciprocal plot analysis in presence of NADPH
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 162.21, ALogP 2.71, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3Cl)nc(N)n2)CC1
InChIKey: FWRAMRVPMYVJMR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of GTPase by [gamma-32P]GTP spontaneous degradation assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 332.84, ALogP 2.08, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): Cc1ccccc1CNc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: QJNCEPWQQYZJCX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 312.42, ALogP 1.73, HBA 6, HBD 2, PSA 70.31, QED 0.9
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CC1
InChIKey: ZPAHWVAWJGJPSL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of GTPase by [gamma-32P]GTP spontaneous degradation assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 316.38, ALogP 1.56, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1
InChIKey: SYUPLLHVMCLXEM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.1, ALogP 2.85, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccsc2)cc1
InChIKey: QGGKTJRXTNLFPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 431.56, ALogP 6.3, HBA 4, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2nccn2)cc1
InChIKey: MBNINRCJDJMURD-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARalpha expressed in Escherichia coli by SPA
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1cc(C(Cc2ccc(CCCc3nc(-c4ccccc4)oc3C)cc2)C(=O)O)no1
InChIKey: QDBMFRPMKUDTGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARgamma expressed in Escherichia coli by SPA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.5, ALogP 5.53, HBA 5, HBD 1, PSA 89.36, QED 0.38
Compound (SMILES): Cc1cc(C(Cc2ccc(CCCc3nc(-c4ccccc4)oc3C)cc2)C(=O)O)on1
InChIKey: MFMKMCYXEFZRGM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 430.5, ALogP 5.53, HBA 5, HBD 1, PSA 89.36, QED 0.38
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)n2cccn2)cc1
InChIKey: RCUTXJICVDHZFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARalpha expressed in Escherichia coli by SPA
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 415.49, ALogP 4.89, HBA 5, HBD 1, PSA 81.15, QED 0.42