lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: VADNNPZELPREQB-GIORXHJXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 enzyme using Ac-LeuGlyLys (tfa)-AMC as substrate after 15 to 30 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.64, ALogP 0.71, HBA 5, HBD 5, PSA 159.49, QED 0.32
Compound (SMILES): CC1CCC(C(C)C)C(O)C1
InChIKey: NOOLISFMXDJSKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Binding affinity to human TRPM8 expressed in HEK293 cell membranes
Measurement: Kd = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXWCQEQIPYCSAM-QPPBQGQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.45, ALogP 5.3, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIKey: NDECJXFIPXCRJU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.54, ALogP 5.24, HBA 6, HBD 2, PSA 81.71, QED 0.34
Compound (SMILES): C[N+]1(C)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.[I-].[I-]
InChIKey: OSKIBTUMPHFWJH-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 436.68, ALogP 5.05, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.[I-].[I-]
InChIKey: DYKWWNCEKVABFK-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 646.96, ALogP 8.13, HBA 2, HBD 2, PSA 40.46, QED 0.14
Compound (SMILES): CN1CCC(C2CCN(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.Cl.Cl
InChIKey: BTQDJTLGMUWWAS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 406.61, ALogP 4.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): CN(CCCN(C)CCCC(O)(c1ccccc1)c1ccccc1)CCCC(O)(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: WKQSRKXBSJVAPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 550.79, ALogP 6.67, HBA 4, HBD 2, PSA 46.94, QED 0.16
Compound (SMILES): C[N+](C)(CCCC(O)(c1ccccc1)c1ccccc1)CCC[N+](C)(C)CCCC(O)(c1ccccc1)c1ccccc1.[I-].[I-]
InChIKey: RASOSRDDYBIKOY-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 580.86, ALogP 6.96, HBA 2, HBD 2, PSA 40.46, QED 0.14
Compound (SMILES): Cl.Cl.OC(CCCN1CCC(C2CCN(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1)(c1ccccc1)c1ccccc1
InChIKey: VNPBUFXHTACLEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 616.89, ALogP 7.84, HBA 4, HBD 2, PSA 46.94, QED 0.16
Compound (SMILES): C[N+](C)(CCCC(O)(c1ccccc1)c1ccccc1)CC[N+](C)(C)CCCC(O)(c1ccccc1)c1ccccc1.[I-].[I-]
InChIKey: ILZXXCKEBBEGOP-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 566.83, ALogP 6.57, HBA 2, HBD 2, PSA 40.46, QED 0.16
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: NYOJDMQJBPXCHG-GXTWGEPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from rat synaptosomal DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.39, ALogP 2, HBA 3, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc3ccccc3c2)CC1
InChIKey: BKPWIYNAJFNIBS-DSPMFFIESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in CHO cells assesses as cAMP release
Measurement: EC50 = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 574.21, ALogP 7.3, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1
InChIKey: MHDIFNKJRAOXQS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.91, ALogP 2.73, HBA 7, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): CN(C)Cc1c[nH]c2ccccc12
InChIKey: OCDGBSUVYYVKQZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 174.25, ALogP 2.23, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): COC(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: TZIQLHQYLQKNJL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.37, ALogP 1.44, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCN(c2ccccc2)CC1.[I-]
InChIKey: FJJZUKMINKWTNH-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 401.57, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: XENYNIAITLJGFI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 549.78, ALogP 6.18, HBA 3, HBD 2, PSA 43.7, QED 0.21
Compound (SMILES): N#CCn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: VLSSJQHKVDZXCA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): COC(=O)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MRYOISZWSFNWSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 351.37, ALogP 1.44, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): N#CCn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: RHCDXSQDZPNQNY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): C[N+]1(C)CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: VSOBLNMIFPVGOT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 339.5, ALogP 3.09, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CC(C)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LRNPKCMRIWOTBE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.41, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: ZSNHUVQELCJKAP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 335.41, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: YZPUPTZNEATUKA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.37, ALogP 1.86, HBA 6, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: QTFCKBFCXDAZIU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 418.86, ALogP 3.75, HBA 8, HBD 2, PSA 102.44, QED 0.65
Compound (SMILES): CN1CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.Cl.Cl
InChIKey: WXNBHJKPRXJXST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 324.47, ALogP 2.95, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CN(C)C(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: OLMYSJIXUHCNEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.41, ALogP 1.36, HBA 6, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): CC(=O)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CGBFZMKVQUAYOI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.37, ALogP 1.86, HBA 6, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): COC(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: YXJOEDSXWADFTF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 2.1, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): COC(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: WRKVYSBKZOSYFV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 2.1, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(OC)cc2F)CC1
InChIKey: NCLQWDCIPKHQBS-LXQNXJGFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 156.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 572.17, ALogP 6.3, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): Cl.Cl.OC(CCCN1CCNCC1)(c1ccccc1)c1ccccc1
InChIKey: JOZKTPSVXOGLJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.44, ALogP 2.61, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): N#CCn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: QMWHOFREVSGDBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 2.45, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): N#CCn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: YWSAFROOEKQCKZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.32, ALogP 2.45, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): CC(C)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: GASXPOWMPRTYRR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.39, ALogP 3.59, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CC(C)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: PPXBPBABGOMYLY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.39, ALogP 3.59, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CC(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: KCHLPEXTIZCFIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 2.52, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Br)cc2F)CC1
InChIKey: MIAUOPQGTJQSKK-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70596
Assay: Binding affinity to rat MC4R
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 621.04, ALogP 7.05, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Br)cc2F)CC1
InChIKey: MIAUOPQGTJQSKK-XQFUHLNNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70596
Assay: Binding affinity to rat MC4R
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 621.04, ALogP 7.05, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): COc1ccc2cc[nH]c2c1-c1cc(C)c2c(c1Cl)C(C)CC(C)(C)N2
InChIKey: IFFNOGXSDVOOPK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 368.91, ALogP 6.5, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cc(F)c(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PYHAWYQXRVXAHX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.86, ALogP 6.77, HBA 1, HBD 2, PSA 27.82, QED 0.48
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCCCC1.[I-]
InChIKey: HIEWUKRQZWTODT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.49, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CN(C)C(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: TTXBSFMTBZLJTE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CC(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: CMJCLKJQWKCDNI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 2.52, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): CN(C)C(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: MTYIMKQNRSISNK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1
InChIKey: PWADIMGJQZHREF-GKRYNVPLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 249.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 576.58, ALogP 6.94, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(F)cc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: DSMDXILQYZQPHU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 356.87, ALogP 6.63, HBA 1, HBD 2, PSA 27.82, QED 0.5
Compound (SMILES): Cc1cc(-c2cc(Cl)cc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: TVKQINGZQAQVCA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.33, ALogP 7.15, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: KXMVPYRKURWIPA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.87, ALogP 6.63, HBA 1, HBD 2, PSA 27.82, QED 0.5
Compound (SMILES): Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: AVZIYZHXZAYGJS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cc(-c2ccc(Cl)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: GOUMJTGDXMAQKS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.33, ALogP 7.15, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: DRHXTSWSUAJOJZ-FMDGEEDCSA-N
Target: Beta-hexosaminidase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P06865
Assay: Competitive inhibition of human beta-N-acetyl-D-hexosaminidase-A using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate assessed as release of 4-Methylumbelliferyl fluorophore measured for 7 mins
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 219.26, ALogP -1.04, HBA 6, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: RTAGLZBJCCVJET-UQTMIEBXSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Compound was tested for activation of RNase L by measuring concentration required for 50% inhibition of protein synthesis in mouse L cell extracts
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1165.6
Compound (SMILES): COc1ccc(-c2cc(C)c3c(c2Cl)C(C)CC(C)(C)N3)c2[nH]ccc12
InChIKey: NZGNOGXYEWYRJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.91, ALogP 6.5, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): Cc1cc2cccc(-c3cc(C)c4c(c3Cl)C(C)CC(C)(C)N4)c2[nH]1
InChIKey: ZCTMUXCBNPHOEP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.91, ALogP 6.8, HBA 1, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): Cc1cc(-c2cccc3c(C)c[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PCGWJSDLFYYVRR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 352.91, ALogP 6.8, HBA 1, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): Cc1cc(-c2cccc3ccn(C)c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: XYAPBFRUZQERGJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 352.91, ALogP 6.5, HBA 2, HBD 1, PSA 16.96, QED 0.53
Compound (SMILES): O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIKey: OOUGLTULBSNHNF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.25, ALogP 3.24, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIKey: AZYLFDYQQJPDQC-XQFUHLNNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: IC50 = 4293 nM (pChEMBL 5.369999885559082)
Descriptors: MW 593.04, ALogP 7.45, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)OC(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: CKCKWQLHSQKPAK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 413.91, ALogP 5.43, HBA 5, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): Cc1cc(-c2cc3ccccc3[nH]2)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: FFFOIRSYFQWGQH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: ZAINQQRFGATLID-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3[nH]ccc23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: KAFURNBTIHQXCB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O
InChIKey: RCEFMOGVOYEGJN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): Cn1c(-c2ccccc2)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: SPLKSRDVCTUAGF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.41, ALogP 3.95, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): CC(C)C[C@@H](NC(=N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)O)o4)c(Cl)c3Cl)nn2C)CC1
InChIKey: VNZHOIDQBPFEJU-OAQYLSRUSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to IL2 (unknown origin) by SPR assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 662.58, ALogP 3.98, HBA 8, HBD 5, PSA 188.8, QED 0.14
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1
InChIKey: IASPBORHOMBZMY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.57, ALogP 3.66, HBA 8, HBD 2, PSA 87.45, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)OC(C)(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: WAPPDJVNPDRYEP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.93, ALogP 5.82, HBA 5, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): Cc1cc(-c2c[nH]c3ccccc23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PFUXODWITQFWRK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3cc[nH]c3c2)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: GVCONUYHNJTACG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 beta-induced E-selectin expression
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DMXROUYLQHFRCS-GIORXHJXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 514.62, ALogP 1.31, HBA 5, HBD 5, PSA 153.7, QED 0.33
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: UFICVEHDQUKCEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: LDIHFJPZWBYWJD-NTEUORMPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1525.44 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.51, ALogP 4.23, HBA 7, HBD 1, PSA 83.64, QED 0.49
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-XNTDXEJSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1384.25 nM (pChEMBL 5.860000133514404)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1
InChIKey: GZRJCYVPKHGRLM-MTJSOVHGSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 476.51, ALogP 4.94, HBA 6, HBD 2, PSA 116.92, QED 0.48
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: FDLFGCPTRMXATH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 315.85, ALogP 4.52, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: VXDQDIVHBFUZKI-PGACXJNKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.42, ALogP 3.15, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: TUQJXQLTYBPFIW-QXYPORFMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.37, ALogP 2.51, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: HUSXFCUWEMVFSQ-MOSHPQCFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: RATSDBSYQJWTGX-MOSHPQCFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.5, ALogP 4.16, HBA 6, HBD 2, PSA 108.71, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIKey: TYNCKJHZTHKMLM-BKUYFWCQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: MHWLTFVCTHSYTI-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity against EP3 receptor by FLIPR assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 334.83, ALogP 4.64, HBA 4, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)O)nc31)[C@H](O)[C@@H]2O
InChIKey: VWHZKAYCOHCKRI-CSTWGOEFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 538.99, ALogP 1.73, HBA 9, HBD 5, PSA 162.49, QED 0.21
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha autophosphorylation in human A31 cells by ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 529.53, ALogP 6.36, HBA 7, HBD 2, PSA 97.62, QED 0.27
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: TWWKXZDIDHDHRF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays were carried out using the method of Anastassiadis et al., Nat. Biotechnol. (2011) Vol. 29, No. 11, pp. 1039-1045 (which is herein incorporated by reference in its entirety); 10 uM was the starting concentration with a 3-fold series dilution (10 doses) and the final ATP concentration was 10 uM.
Measurement: IC50 = 0.356 nM (pChEMBL 9.449999809265137)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1
InChIKey: VFTQRHWULYJKCI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to cortisol by SPA assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 271.41, ALogP 3.47, HBA 3, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1
InChIKey: SZFYZDIPRMLBDC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: Kd = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21
InChIKey: NNZDBCPMOOEFTE-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of 6 His-tagged Helicobacter pylori MurI ATCC 700824 extracted from Escherichia coli BL21 DE3 cells assessed as turnover of D-glutamate to L-glutamate incubated for 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 439.52, ALogP 3.82, HBA 7, HBD 0, PSA 74.71, QED 0.42
Compound (SMILES): Cc1cc(Oc2ccc(Cl)cc2C)c(CN(C)C)cn1
InChIKey: CTPBZYGSXVZQMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.79, ALogP 4.21, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChIKey: CSCOHEYTBLBQMG-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.57, ALogP 6.43, HBA 5, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): CCc1cc(Cl)ccc1Oc1cc(C)ncc1CN(C)C
InChIKey: TWSKMFBDRRENNV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human recombinant DAT expressed in HEK293 cells
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 304.82, ALogP 4.46, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CCc1cc(Cl)ccc1Oc1cc(C)ncc1CNC
InChIKey: JEYCKWDBZTXTRQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 290.79, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): N[C@H]1C[C@@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-BDAKNGLRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 40250 nM (pChEMBL 4.389999866485596)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl
InChIKey: CEIIEALEIHQDBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.73, ALogP 3.3, HBA 5, HBD 2, PSA 85.62, QED 0.9
Compound (SMILES): COc1cc(Cl)ccc1Oc1cc(C)ncc1CN(C)C
InChIKey: YQRYFSQPEXVGIK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.79, ALogP 3.91, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: UKGCAEYEQULSSN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 4.22, HBA 4, HBD 2, PSA 101.88, QED 0.78
Compound (SMILES): CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1OC
InChIKey: YJNSSHGTSILZGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 348.83, ALogP 3.56, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1cc(N2CCOCC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: RAFFLDOJXQAJPF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of full length human N-terminal GST-fusion tagged IRAK4 expressed in baculovirus expression system using FAM-labelled peptide as substrate preincubated for 10 mins followed by substrate addition and further incubated for 1 hr in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.42, ALogP 2.57, HBA 6, HBD 2, PSA 92.37, QED 0.71
Compound (SMILES): CCOc1ccccc1C[C@H](c1ccccc1)N1CCNCC1
InChIKey: CVFBVSUFNWOPLD-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): Cc1cc(/C(=C/Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1
InChIKey: VMAKIACTLSBBIY-BOPFTXTBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha-7 nAChR in rat hippocampus
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 388.25, ALogP 5.38, HBA 4, HBD 2, PSA 67.16, QED 0.58
Compound (SMILES): N#Cc1cnc2sc(-c3ccccc3)cc2c1Nc1ccc2[nH]ccc2c1
InChIKey: LBDSTAIEEDAXPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.45, ALogP 6.06, HBA 4, HBD 2, PSA 64.5, QED 0.41
Compound (SMILES): NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LFBAUYQQFKFFCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 325.5, ALogP 4.82, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: GJJFMKBJSRMPLA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): C[n+]1cc(NC(=O)c2cccc(C(=O)Nc3cc4ccccc4[n+](C)c3)n2)cc2ccccc21
InChIKey: KPOOEJJPTYXNTN-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in in HEK293T cells in presence of primer (T2AG3)4 by primer extension assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 449.51, ALogP 3.54, HBA 3, HBD 2, PSA 78.85, QED 0.41
Compound (SMILES): C[n+]1cc(NC(=O)c2ccc3ccc4ccc(C(=O)Nc5cc6ccccc6[n+](C)c5)nc4c3n2)cc2ccccc21
InChIKey: CTOLNXAGCUTHBW-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in in HEK293T cells in presence of primer (T2AG3)4 by primer extension assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 550.62, ALogP 5.24, HBA 4, HBD 2, PSA 91.74, QED 0.23
Compound (SMILES): N#Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: BWJOQFMMTKEZGA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.07, ALogP 3.7, HBA 2, HBD 2, PSA 81.32, QED 0.8
Compound (SMILES): OC[C@@H]1CCCN1c1nc(-c2nccs2)c2sccc2n1
InChIKey: DFJYJKJUDWOECT-VIFPVBQESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.43, ALogP 2.78, HBA 7, HBD 1, PSA 62.14, QED 0.8