lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: MPBRWFJYTOVGPY-MOSHPQCFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1CCC(=O)O
InChIKey: APYYTEJNOZQZNA-MOSHPQCFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.81, HBA 2, HBD 3, PSA 82.19, QED 0.55
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCCCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: FMBBESBFVOSQSS-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Compound was tested for the inhibitory activity against porcine pancreatic PLA2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 380.44, ALogP 3.27, HBA 4, HBD 2, PSA 94.55, QED 0.56
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2cccc(c2)C[C@H]1CS
InChIKey: YSERSWXWBJFHEC-GJZGRUSLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(C)c2=O)cc1C
InChIKey: WBSJUJMKLGJNOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor delta was determined
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 437.54, ALogP 3.66, HBA 6, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIKey: PBQQBKGLQWKLKQ-QPEQYQDCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.34, ALogP 2.53, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherichia coli membrane assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): COC(=O)c1ccccc1S(N)(=O)=O
InChIKey: VSOOBQALJVLTBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory concentration against human cystolic isozyme V of Carbonic anhydrase
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 215.23, ALogP 0.12, HBA 4, HBD 1, PSA 86.46, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1
InChIKey: RUPYVFAPAMOERU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.38, ALogP 3.03, HBA 3, HBD 1, PSA 57.25, QED 0.79
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-SPKNWQAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): O=C(CCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BLLZZELIHPPMIK-UXSWXOBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 775.13, ALogP 10.65, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)cc1
InChIKey: RDIYTLWMJLEVPM-NDENLUEZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: IZKQKZYHPAYOKJ-UNOMPAQXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c(C)c1CCC(=O)O
InChIKey: NCORNUPANAVMRQ-ZSOIEALJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 389.43, ALogP 1.79, HBA 4, HBD 4, PSA 142.35, QED 0.58
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1CCC(=O)O
InChIKey: AVQJNCBAUVLRRN-ZSOIEALJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.36, ALogP 2.84, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C)c1CCC(=O)O
InChIKey: CQXPYMNBBOWLME-ZSOIEALJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.25, ALogP 3.9, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)c1
InChIKey: YAHVZVQVATYZMK-NDENLUEZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): O=C(CCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ZLZOQZBMSGPYPY-UBHOSDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 761.1, ALogP 10.26, HBA 6, HBD 0, PSA 59.08, QED 0.12
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): c1ccc(C(c2ccccc2)c2ccncc2)cc1
InChIKey: ZWLWOTHDIGRTNE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake evaluated at the monoamine transporter (NET)
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): Cn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: FYKWNKRNOODGMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor delta was determined
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 465.59, ALogP 4.34, HBA 6, HBD 1, PSA 86.35, QED 0.51
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CC2CCCCC2)c1=O
InChIKey: NOYDKOIPFXMKRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor delta was determined
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 443.59, ALogP 4.45, HBA 6, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
InChIKey: SZOCKYDZSPRJPT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 264.37, ALogP 3.45, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: OYFXUFAPLNTDRA-BKUYFWCQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.48, ALogP 4.9, HBA 3, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: FTYXAWPLQFJPBB-ZSOIEALJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.35, ALogP 2.84, HBA 3, HBD 3, PSA 91.42, QED 0.74
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(S(N)(=O)=O)cc21
InChIKey: YLOCIDYFMMJTMC-QPEQYQDCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.41, ALogP 1.48, HBA 4, HBD 4, PSA 142.35, QED 0.59
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: XZLCDAKBNFQCMU-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COC(=O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BHKXQYNUEGAIAZ-RTKAOUNRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.73, ALogP 6.74, HBA 5, HBD 0, PSA 55.84, QED 0.18
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: FHSWVEPGYSZCOZ-UBHOSDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity was determined in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO)membranes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 761.1, ALogP 10.26, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): O=C(CCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: DIXHMXZSDRJNLS-UBCRSLPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity was determined in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO)membranes
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 676.94, ALogP 7.91, HBA 6, HBD 0, PSA 59.08, QED 0.2
Compound (SMILES): CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: OXVFDZYQLGRLCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric Gal4 yeast DBD fused-PPARgamma LBD (unknown origin) expressed in HEK293T cells co-expressing PPRE after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.45, ALogP 2.65, HBA 6, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: IRNJSRAGRIZIHD-UHFFFAOYSA-N
Target: Mitochondrial pyruvate carrier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95563
Assay: Displacement of photoprobe from MPC2 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.43, ALogP 2.8, HBA 6, HBD 1, PSA 85.36, QED 0.75
Compound (SMILES): CCN1CCc2nc(N)oc2CC1
InChIKey: ZNXAJGZPUQOEDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 181.24, ALogP 0.68, HBA 4, HBD 1, PSA 55.29, QED 0.69
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against nociceptin produced [35S]GTP-gamma-S, binding to Opioid receptor like 1 expressed in CHO cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-RTWAWAEBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonistic activity against nociceptin produced GTPgammaS binding to Opioid receptor like 1 expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CCn1c(=O)n(C2CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: KCQGDRBBVRBNEE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonistic activity measured by GTPgammaS binding against Opioid receptor like 1 in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.55, ALogP 4.82, HBA 4, HBD 0, PSA 30.17, QED 0.77
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
InChIKey: CUJUUWXZAQHCNC-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.57, ALogP 5.5, HBA 3, HBD 2, PSA 49.69, QED 0.25
Compound (SMILES): c1cc2c(cn1)C1CCC(CC2)N1
InChIKey: TXCZFZKWSPPSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nACHR in rat cerebral cortex
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 174.25, ALogP 1.82, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1
InChIKey: NTNYHMJYSGPGCQ-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition of chymotrypsin
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 330.34, ALogP 2.67, HBA 3, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1CCC(=O)O
InChIKey: MLCYRSPCPRZKNI-QPEQYQDCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 375.22, ALogP 3.6, HBA 2, HBD 3, PSA 82.19, QED 0.71
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3cccc(C)c32)c1CCC(=O)O
InChIKey: WFEYKXAXXWJCGD-JYRVWZFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIKey: AOGHSWJOFVVPJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Cotransfection activity of compound against human Peroxisome proliferator activated receptor delta was determined
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.57, ALogP 4.23, HBA 6, HBD 1, PSA 86.35, QED 0.47
Compound (SMILES): Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
InChIKey: RSPDQFOJWPXTPN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR expressed in Escherichia coli Rosetta Gami B (DE3) by spectrophotometric assay
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: JDISROKFUAYCBM-NDENLUEZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2cc(-c3ccccc3)ccc21
InChIKey: CEFJMJRPRONXNH-UNOMPAQXSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.42, ALogP 4.5, HBA 2, HBD 3, PSA 82.19, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: XLHWOGDAUMWGHR-BKUYFWCQSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: IYOHDJYJJGGYFL-DHDCSXOGSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 3.15, HBA 3, HBD 3, PSA 91.42, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: JAKZLBJBNMIQMP-BKUYFWCQSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: MPBRWFJYTOVGPY-MOSHPQCFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1CCC(=O)O
InChIKey: APYYTEJNOZQZNA-MOSHPQCFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.81, HBA 2, HBD 3, PSA 82.19, QED 0.55
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 15611.98 nM (pChEMBL 4.809999942779541)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(C)c2=O)cc1C
InChIKey: WBSJUJMKLGJNOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Cotransfection activity of compound against human Peroxisome proliferator activated receptor delta was determined
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 437.54, ALogP 3.66, HBA 6, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIKey: PBQQBKGLQWKLKQ-QPEQYQDCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.34, ALogP 2.53, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVF6
Assay: Inhibition of mouse group2D phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1
InChIKey: RUPYVFAPAMOERU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.38, ALogP 3.03, HBA 3, HBD 1, PSA 57.25, QED 0.79
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-SPKNWQAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity was determined in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO)membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): O=C(CCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BLLZZELIHPPMIK-UXSWXOBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity was determined in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO)membranes
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 775.13, ALogP 10.65, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)cc1
InChIKey: RDIYTLWMJLEVPM-NDENLUEZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: IZKQKZYHPAYOKJ-UNOMPAQXSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c(C)c1CCC(=O)O
InChIKey: NCORNUPANAVMRQ-ZSOIEALJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.43, ALogP 1.79, HBA 4, HBD 4, PSA 142.35, QED 0.58
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1CCC(=O)O
InChIKey: AVQJNCBAUVLRRN-ZSOIEALJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.36, ALogP 2.84, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C)c1CCC(=O)O
InChIKey: CQXPYMNBBOWLME-ZSOIEALJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 389.25, ALogP 3.9, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)c1
InChIKey: YAHVZVQVATYZMK-NDENLUEZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): O=C(CCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ZLZOQZBMSGPYPY-UBHOSDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity was determined in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO)membranes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 761.1, ALogP 10.26, HBA 6, HBD 0, PSA 59.08, QED 0.12
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Cn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: FYKWNKRNOODGMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Cotransfection activity of compound against human Peroxisome proliferator activated receptor delta was determined
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.59, ALogP 4.34, HBA 6, HBD 1, PSA 86.35, QED 0.51
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CC2CCCCC2)c1=O
InChIKey: NOYDKOIPFXMKRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Cotransfection activity of compound against human Peroxisome proliferator activated receptor delta was determined
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 443.59, ALogP 4.45, HBA 6, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
InChIKey: SZOCKYDZSPRJPT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of reuptake of DA into striatal nerve endings (synaptosomes)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 264.37, ALogP 3.45, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: OYFXUFAPLNTDRA-BKUYFWCQSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 416.48, ALogP 4.9, HBA 3, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: FTYXAWPLQFJPBB-ZSOIEALJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 326.35, ALogP 2.84, HBA 3, HBD 3, PSA 91.42, QED 0.74
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(S(N)(=O)=O)cc21
InChIKey: YLOCIDYFMMJTMC-QPEQYQDCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.41, ALogP 1.48, HBA 4, HBD 4, PSA 142.35, QED 0.59
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: XZLCDAKBNFQCMU-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COC(=O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BHKXQYNUEGAIAZ-RTKAOUNRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity was determined in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO)membranes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 509.73, ALogP 6.74, HBA 5, HBD 0, PSA 55.84, QED 0.18
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
InChIKey: ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CCN1CCc2nc(N)oc2CC1
InChIKey: ZNXAJGZPUQOEDZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 181.24, ALogP 0.68, HBA 4, HBD 1, PSA 55.29, QED 0.69
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonistic activity against nociceptin produced GTPgammaS binding to Opioid receptor like 1 expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
InChIKey: CUJUUWXZAQHCNC-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.57, ALogP 5.5, HBA 3, HBD 2, PSA 49.69, QED 0.25
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1
InChIKey: NTNYHMJYSGPGCQ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 14 3C protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 330.34, ALogP 2.67, HBA 3, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1CCC(=O)O
InChIKey: MLCYRSPCPRZKNI-QPEQYQDCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 375.22, ALogP 3.6, HBA 2, HBD 3, PSA 82.19, QED 0.71
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3cccc(C)c32)c1CCC(=O)O
InChIKey: WFEYKXAXXWJCGD-JYRVWZFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: JDISROKFUAYCBM-NDENLUEZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2cc(-c3ccccc3)ccc21
InChIKey: CEFJMJRPRONXNH-UNOMPAQXSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.42, ALogP 4.5, HBA 2, HBD 3, PSA 82.19, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: XLHWOGDAUMWGHR-BKUYFWCQSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: IYOHDJYJJGGYFL-DHDCSXOGSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 340.38, ALogP 3.15, HBA 3, HBD 3, PSA 91.42, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: JAKZLBJBNMIQMP-BKUYFWCQSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: MPBRWFJYTOVGPY-MOSHPQCFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1CCC(=O)O
InChIKey: APYYTEJNOZQZNA-MOSHPQCFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.45, ALogP 4.81, HBA 2, HBD 3, PSA 82.19, QED 0.55
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIKey: PBQQBKGLQWKLKQ-QPEQYQDCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.34, ALogP 2.53, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Group IIE secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZK7
Assay: Inhibition of human group2E phospholipase A2 fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)cc1
InChIKey: RDIYTLWMJLEVPM-NDENLUEZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: IZKQKZYHPAYOKJ-UNOMPAQXSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c(C)c1CCC(=O)O
InChIKey: NCORNUPANAVMRQ-ZSOIEALJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.43, ALogP 1.79, HBA 4, HBD 4, PSA 142.35, QED 0.58
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1CCC(=O)O
InChIKey: AVQJNCBAUVLRRN-ZSOIEALJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.36, ALogP 2.84, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C)c1CCC(=O)O
InChIKey: CQXPYMNBBOWLME-ZSOIEALJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 389.25, ALogP 3.9, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)c1
InChIKey: YAHVZVQVATYZMK-NDENLUEZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
InChIKey: SZOCKYDZSPRJPT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.37, ALogP 3.45, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: OYFXUFAPLNTDRA-BKUYFWCQSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.48, ALogP 4.9, HBA 3, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: FTYXAWPLQFJPBB-ZSOIEALJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.35, ALogP 2.84, HBA 3, HBD 3, PSA 91.42, QED 0.74
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(S(N)(=O)=O)cc21
InChIKey: YLOCIDYFMMJTMC-QPEQYQDCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.41, ALogP 1.48, HBA 4, HBD 4, PSA 142.35, QED 0.59
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: XZLCDAKBNFQCMU-JYRVWZFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
InChIKey: ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4 after 30 mins by luminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77