lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UAFBKVQGPQIYQC-FIYUJZNDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 535.59, ALogP 3.86, HBA 5, HBD 0, PSA 71.85, QED 0.43
Compound (SMILES): COc1cccc(-c2nc(NCc3ccc(OC)cc3OC)c3ccccc3n2)c1
InChIKey: HXNYBHRKWLONAF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ccc(Cl)cn12
InChIKey: QYUKRDYQAFHWFV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 418.93, ALogP 5.54, HBA 5, HBD 1, PSA 41.8, QED 0.47
Compound (SMILES): CCCN1CCC[C@H](c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-HNNXBMFYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc21
InChIKey: QLHOQDDCLUVZKA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.41, ALogP 1.19, HBA 8, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)Cc2ccco2)n1
InChIKey: BDLRNICUDARSBG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.92, ALogP 3.75, HBA 6, HBD 0, PSA 93.37, QED 0.5
Compound (SMILES): CC(C)CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: KJOVURTYEQDXQZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.49, ALogP 3.74, HBA 6, HBD 0, PSA 94.31, QED 0.6
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: CZXZFHGCGMJLDC-LJQANCHMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 447.47, ALogP 3.92, HBA 8, HBD 1, PSA 91.16, QED 0.48
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCN3CCCC3)c2n1
InChIKey: LMFZFUNNKMCXDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.51, ALogP 2.73, HBA 7, HBD 0, PSA 59.31, QED 0.67
Compound (SMILES): COc1cccc(Nc2ncc3nc(C)c(=O)n(CCC#N)c3n2)c1
InChIKey: CHYCPHNXHGMPBZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.36, ALogP 2.16, HBA 8, HBD 1, PSA 105.72, QED 0.76
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: VBSOSHSQUNKBIU-SNVBAGLBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.34, ALogP 0.74, HBA 7, HBD 0, PSA 73.14, QED 0.83
Compound (SMILES): COc1cc2c(Cc3c4c5c(cc(OC)c(OC)c5c5c(OC)c(OC)ccc35)CCN4C)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIKey: RUOFHNQGXSNLHB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 718.85, ALogP 7.94, HBA 10, HBD 0, PSA 80.32, QED 0.13
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1/N=C\c1ccccc1O
InChIKey: HYTXEOFJVZEFSX-ZDLGFXPLSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 269.34, ALogP 4.28, HBA 3, HBD 2, PSA 52.82, QED 0.82
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): COc1ccc(CSc2nc3ccncc3n2Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)cc1
InChIKey: RZBTZDHWOMTELG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 502.6, ALogP 5.76, HBA 9, HBD 0, PSA 84.43, QED 0.24
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(OC)nc32)c1
InChIKey: XAPSNIAXMUMVLR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.46, ALogP 3.41, HBA 8, HBD 0, PSA 84.06, QED 0.43
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3nc(SC(C)C)ncc3Cl)sc2c1
InChIKey: WNXKUAWTPVUVKG-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 408.94, ALogP 4.89, HBA 7, HBD 1, PSA 77, QED 0.46
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: FLVVNSBDSDHECI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.48, ALogP 2.94, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCCC4)c(=O)c3c2)cc1
InChIKey: IXVKOQDTRKXQNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 467.59, ALogP 4.51, HBA 4, HBD 3, PSA 108.13, QED 0.5
Compound (SMILES): C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1
InChIKey: RGSUZUQISVAJJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.28, ALogP 2.56, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): COCCNc1cc(-c2ccccc2C)ncn1
InChIKey: LUZYHBAKNVRWTA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.31, ALogP 2.51, HBA 4, HBD 1, PSA 47.04, QED 0.82
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: AQDBKTIMLZJUFZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.85, ALogP 3.67, HBA 5, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3C)c2c1
InChIKey: LEFSKDLSUQIMBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.45, ALogP 4.6, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): c1cn(-c2cc(-c3ccc4c(c3)OCO4)ncn2)cn1
InChIKey: YHWRPLDDIPDBJT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.26, ALogP 2.06, HBA 6, HBD 0, PSA 62.06, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIKey: NSGBORVYWHXPRH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.5, ALogP 4.28, HBA 5, HBD 2, PSA 83.98, QED 0.5
Compound (SMILES): Cl.NCCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc(C(F)(F)F)cc2[n+]1[O-]
InChIKey: DHDSIFRBVSGDTK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1075.09 nM (pChEMBL 5.968999862670898)
Descriptors: MW 447.24, ALogP 3.76, HBA 5, HBD 2, PSA 100.98, QED 0.27
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nccc(NCc3cccs3)n2)cc1
InChIKey: RQHGGBANDJASSV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.44, ALogP 3.52, HBA 5, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3ccccc3CCN2C1
InChIKey: GAUYNTGXYGJOSH-RPBOFIJWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 418.58, ALogP 4.99, HBA 4, HBD 1, PSA 33.73, QED 0.69
Compound (SMILES): N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: WDGAHTSFUNVNJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.36, ALogP 3.84, HBA 7, HBD 0, PSA 93.69, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: JEUXYGGARQOBNE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.98, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WELXITGPURGGKZ-HGIQPGCESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.55, ALogP 3.42, HBA 4, HBD 1, PSA 82.71, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1.O=C(O)/C=C\C(=O)O
InChIKey: NMWGXMJVHMDGSA-BTJKTKAUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: WBQXGLDSAYTTFT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.39, ALogP 4.18, HBA 5, HBD 1, PSA 74.49, QED 0.6
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: XQPMYFXJTPUKIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.47, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(OC)cc4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: BLVCUDHAADAALR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.44, ALogP 3.58, HBA 9, HBD 0, PSA 112.15, QED 0.44
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc5c(c4)OCO5)n3)c2c1
InChIKey: FHNUHXIFOIMTOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.43, ALogP 4.02, HBA 6, HBD 2, PSA 81.29, QED 0.52
Compound (SMILES): Cc1cccc(OCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)c1
InChIKey: WGSDEFQPQMNFEY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.57, ALogP 5.05, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C)c2n1
InChIKey: QNPKVRVAPYHLSR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.33, ALogP 1.69, HBA 7, HBD 1, PSA 96.49, QED 0.79
Compound (SMILES): CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-OAHLLOKOSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COc1ncc2nc(-c3cccs3)c(=O)n(C)c2n1
InChIKey: VBDRRLJOHZGXJR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.31, ALogP 1.46, HBA 7, HBD 0, PSA 69.9, QED 0.71
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cncnc32)cc1
InChIKey: BTBCBMIQAPKTHX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.35, ALogP 2.85, HBA 6, HBD 0, PSA 69.9, QED 0.58
Compound (SMILES): O=c1c(O)c(Br)ccc2c(Br)c(O)c(O)c(O)c12
InChIKey: FECIQGUYMDSZTE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.97, ALogP 2.55, HBA 5, HBD 4, PSA 97.99, QED 0.53
Compound (SMILES): O=C1C2=CC[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: LRWRULJRKDIYGQ-BWCIEUAASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.36, ALogP 0.17, HBA 7, HBD 1, PSA 105.67, QED 0.57
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1ccco1)c1ccc(C(=O)OC)cc1
InChIKey: VCRLEIBLXCVAPW-CXUHLZMHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.46, ALogP 5.06, HBA 4, HBD 1, PSA 68.54, QED 0.5
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1
InChIKey: MVGAIHMNOMLJNX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.47, ALogP 2.36, HBA 6, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4cccc(NS(C)(=O)=O)c4)n3)c2c1
InChIKey: CHFAKDLEJQNOSM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.53, ALogP 3.66, HBA 6, HBD 3, PSA 109, QED 0.39
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1
InChIKey: KELDEYKYJNMKCP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.35, ALogP 1.97, HBA 7, HBD 0, PSA 87.7, QED 0.72
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2cccnc2)ncn1
InChIKey: JUADRHVNYARMHR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.3, ALogP 2.77, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)N2CCCCC2)cc1
InChIKey: HXCSTHZIHWOGEA-HJOGWXRNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.51, ALogP 4.76, HBA 5, HBD 0, PSA 57.23, QED 0.63
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(N4CCOCC4)c3c2)cc1
InChIKey: OQQVVKFFIXMMMC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.43, ALogP 2.84, HBA 5, HBD 0, PSA 58.56, QED 0.72
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)cc1
InChIKey: PFJINDAEWPFQHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.56, ALogP 3.93, HBA 7, HBD 3, PSA 113.08, QED 0.35
Compound (SMILES): COc1ccccc1-c1nc(N(C)C)c2ccccc2n1
InChIKey: CQEGXYQXKIAAGG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.34, ALogP 3.37, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: KEOSJTIYNSQYET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NYLVPTDMNUJYBK-ARROIKNCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 595.7, ALogP 4.71, HBA 7, HBD 0, PSA 94.22, QED 0.27
Compound (SMILES): CN(C)c1ccc(-c2cc(Nc3ccc(F)cc3)ncn2)cc1
InChIKey: ODQQNYDWMAZGAB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.36, ALogP 4.09, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nccc(NCc3ccccc3)n2)cc1
InChIKey: JCGWVOTYYIJKPE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.41, ALogP 3.46, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(-c3ccccc3)c2=O)cc1
InChIKey: MOGPRSMSEDMCRT-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.47, ALogP 2.26, HBA 8, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): CC12C=C(/C=C/C=C/c3ccco3)C(C)(C1)C(/C=C/c1ccco1)CC2=O
InChIKey: UQMOFGNDJAVHLT-PCOYTALMSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.45, ALogP 6.09, HBA 3, HBD 0, PSA 43.35, QED 0.61
Compound (SMILES): Cc1cc2nc(-c3cccnc3O)[nH]c2cc1C
InChIKey: RFHFUGMAUREQBB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 239.28, ALogP 2.95, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-QWRGUYRKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: KUVIUCONEVBFLW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.39, ALogP 3.16, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): CN1C(=O)N(C)C2=NNC=NC2(O)C1=O
InChIKey: PFKYMKKJQQXSGH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.18, ALogP -1.86, HBA 6, HBD 2, PSA 97.6, QED 0.49
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: ATLUBHLMMRLNMT-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.4, ALogP 2.75, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): COC(=O)c1ccc(C#CC(NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: WTVGFQYPMZWXAL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.49, ALogP 5.08, HBA 3, HBD 1, PSA 55.4, QED 0.25
Compound (SMILES): COC(=O)CC1C(C)(C)C(OC(C)=O)C2[C@H](OC(C)=O)[C@]34O[C@]2(O)[C@]1(C)C3CC[C@]1(C)C4=CC(=O)OC1c1ccoc1
InChIKey: AOUYWWJPLUTFAB-JOXYPDDASA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 586.63, ALogP 3.4, HBA 11, HBD 1, PSA 147.8, QED 0.4
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(N(C)C)nc32)c1
InChIKey: FNIXDKAFGBRKKO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 325.37, ALogP 1.62, HBA 7, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)CN3CCCCc4nc(C)c(C)cc43)[C@@H]2O)c1
InChIKey: AOAWANZBETVPQK-OLONBWAZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 531.65, ALogP 5.16, HBA 8, HBD 1, PSA 85.64, QED 0.42
Compound (SMILES): COc1ccc(CNc2cc(-c3ccccc3C)ncn2)c(OC)c1
InChIKey: DBZUUAZUDSUCCS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.41, ALogP 4.08, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NC3CCN(Cc4ccccc4)C3)nc(C)nc21
InChIKey: NVWOKJJKHBGSCM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.56, ALogP 5.04, HBA 6, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIKey: MDGSCHASRJOGBG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.36, ALogP 1.03, HBA 7, HBD 0, PSA 73.02, QED 0.68
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: OJDAIGZSBBSKGY-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.43, ALogP 3.39, HBA 8, HBD 1, PSA 91.16, QED 0.49
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccc(F)cc1
InChIKey: XWKLATXUASFJEA-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 263.27, ALogP 3.33, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1ccc(CNc2ccnc(-c3c(C)noc3C)n2)c(OC)c1
InChIKey: AIMHCBUYYJXOQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 3.38, HBA 7, HBD 1, PSA 82.3, QED 0.74
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: XQKDSHZMYUGMMV-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.52, ALogP 2.85, HBA 8, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIKey: OYFRFXHZWLMGDU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against huntingtin protein aggregation incubated for 48 hrs by multiplexed assay based HTT f3(agr) method
Measurement: AC50 = 35480 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.31, ALogP 3.8, HBA 8, HBD 0, PSA 69.38, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccccc5OC)cc34)c2c1
InChIKey: XKMBRKPKEYXMDT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.5, ALogP 5.45, HBA 5, HBD 2, PSA 72.06, QED 0.36
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: DCPUJHKZZWNNNR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.86, ALogP 3.94, HBA 7, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): Cc1ccccc1-c1nc(N2CCOCC2)c2ccccc2n1
InChIKey: KXWUGNUOMQLLRQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.38, ALogP 3.44, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12.Cl.O
InChIKey: SEXIURXGNASJRB-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  9910 nM (pChEMBL 5.004000186920166)
Descriptors: MW 344.37, ALogP 4.05, HBA 5, HBD 2, PSA 89.31, QED 0.33
Compound (SMILES): CC(=O)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: SJTDSZUVRAIERW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.49, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-KBXCAEBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@@]2(CCCO2)C[C@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-SJBKTWHCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC[C@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
InChIKey: WTPAXDRULIZRDJ-ADNJVRNUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 337.85, ALogP 3.67, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CSc1cccc(Nc2cc(C(=O)NCCCN(Cc3ccccc3)C(C)C)c3ccccc3n2)c1
InChIKey: OQROMGKCEQBNBG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.7, ALogP 6.73, HBA 5, HBD 2, PSA 57.26, QED 0.18
Compound (SMILES): CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C(C)=O)C3
InChIKey: AFIMJPDFPNLHEM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.62, ALogP 4.64, HBA 7, HBD 0, PSA 64.43, QED 0.29
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: AHFZDNYNXFMRFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human recombinant CB1 receptor expressed in HEK293 cells assessed as stimulation of [3H]CP55940 binding
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.96, ALogP 5.35, HBA 2, HBD 2, PSA 48.13, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4cccnc4)nc4ccccc34)c2c1
InChIKey: BCNKHXGVUMZKQO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.47, ALogP 4.84, HBA 5, HBD 2, PSA 75.72, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O
InChIKey: VJECBOKJABCYMF-BDQAORGHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)/C=C\c2ccc(Cl)cc2)cc1
InChIKey: LYIXDMRSDTZYCF-WCIBSUBMSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.75, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC[C@@H]3O[C@@H](O)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: NJRNTHPOSFKYAU-USXYKIIOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.38, ALogP -0.83, HBA 13, HBD 9, PSA 230.74, QED 0.21
Compound (SMILES): c1cc(NC2CC2)nc(-c2ccoc2)n1
InChIKey: ITBQVUHQAISPBQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 201.23, ALogP 2.31, HBA 4, HBD 1, PSA 50.95, QED 0.83
Compound (SMILES): Cn1cc(-c2nc3cncnc3n(CCN)c2=O)c2ccccc21
InChIKey: ZXPLLIAKADLNRZ-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 320.36, ALogP 1.3, HBA 7, HBD 1, PSA 91.62, QED 0.61
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: FOCOJLFFTFGPSN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 397.89, ALogP 4.05, HBA 7, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCCN1C[C@@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21.CS(=O)(=O)O
InChIKey: UWCVGPLTGZWHGS-IMEUVMEPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccc(F)cc2)no1
InChIKey: VGOIHDHZVUWSQS-JXMROGBWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 282.27, ALogP 3.75, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(OC)nc21
InChIKey: CVZCETBXNRNXFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.36, ALogP 1.52, HBA 8, HBD 0, PSA 88.36, QED 0.67
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)cc1
InChIKey: WWZAIKPRYDVWBP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 457.52, ALogP 4.67, HBA 9, HBD 1, PSA 91.16, QED 0.4
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C)c2n1
InChIKey: IMILAJWCMBGDGC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.31, ALogP 1.96, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cccc2N(CCO)CCO
InChIKey: JEWJHTTZILLULZ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 311.34, ALogP 1.25, HBA 5, HBD 2, PSA 77.84, QED 0.74