lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCC(C)CC1
InChIKey: NBKDMBGWUXYCJB-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 319.45, ALogP 4.69, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(c1ccccc1[N+](=O)[O-])N2
InChIKey: INDBPULSIXDSCZ-UHFFFAOYSA-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 524, ALogP 6.74, HBA 7, HBD 1, PSA 115.38, QED 0.16
Compound (SMILES): O=S(=O)(O)c1cccc(N=Nc2c(O)ccc3ccccc23)c1
InChIKey: SZZYVRCXNNQFKZ-UHFFFAOYSA-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 328.35, ALogP 4.21, HBA 5, HBD 2, PSA 99.32, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: FBHABSKGBKEYIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.34, ALogP 3.83, HBA 5, HBD 0, PSA 73.06, QED 0.7
Compound (SMILES): CC1CC(C)CN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1
InChIKey: WTNKZJVGLHPLRW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 341.85, ALogP 3.95, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c(OC)c1OC
InChIKey: NCJJFFZCIGDWIZ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.54, ALogP 3.53, HBA 6, HBD 1, PSA 94.17, QED 0.7
Compound (SMILES): O=C1/C(=C\c2cccnc2)CN(Cc2ccccc2)C/C1=C\c1cccnc1
InChIKey: BQPHBZVVTSOOSV-SEKXJNOLSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.45, ALogP 4.03, HBA 4, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)CCc4cnn(C)c4)C3)ccc2c1
InChIKey: AUIDFNWAWMJFEY-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 405.5, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)N2CCCCC2)c1C
InChIKey: PIKSTXRGUSMEAU-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 420.56, ALogP 4.1, HBA 6, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CCOc1ccc(Nc2nc3cc(S(=O)(=O)N(CC)CC)ccc3o2)cc1
InChIKey: VOATZYYJJQLIOR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.48, ALogP 4, HBA 6, HBD 1, PSA 84.67, QED 0.63
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: LVAWXKZAAWDXBY-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 322.32, ALogP 2.78, HBA 4, HBD 2, PSA 88.26, QED 0.44
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C\c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: DASHZBBQOARCMQ-DAXSKMNVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.56, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)cc1Cl
InChIKey: QVAVAXFGIGDMCS-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.84, ALogP 4.4, HBA 5, HBD 2, PSA 93.5, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC
InChIKey: QUVZKDZYEOYGKV-MHZLTWQESA-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 Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 550.76, ALogP 5.98, HBA 6, HBD 1, PSA 96.92, QED 0.08
Compound (SMILES): O=C(Oc1ccc2cc(Br)ccc2c1)N1CCCCCC1
InChIKey: OQZYISVFELIZLC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.24, ALogP 4.98, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc23)cc1
InChIKey: JEGDKRQQLMZELX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.52, ALogP 5.09, HBA 5, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): CCCCC(c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: MSFDIKOBGKIWDE-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.57, ALogP 3.98, HBA 9, HBD 0, PSA 76.11, QED 0.41
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2cccs2)no1
InChIKey: LBABFMLKCNYZMO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.37, ALogP 3.34, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: IHKHXKCZBQFYNY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 465.6, ALogP 2.75, HBA 5, HBD 1, PSA 103.86, QED 0.65
Compound (SMILES): O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: VCGROEUBVZNTBK-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 28110 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.48, ALogP 2.62, HBA 4, HBD 0, PSA 62.62, QED 0.68
Compound (SMILES): CCN(C(=O)COc1cccc2cccnc12)C1CCS(=O)(=O)C1
InChIKey: ZNXQQENTKDOFRT-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 348.42, ALogP 1.65, HBA 5, HBD 0, PSA 76.57, QED 0.82
Compound (SMILES): CCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIKey: BHTFCORULPGTNO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 511.58, ALogP 3.74, HBA 8, HBD 0, PSA 86.27, QED 0.36
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(I)=C/[C@@H](C)C(=O)NCc2ccncc2)cc1
InChIKey: YIBXOCGYPSCMOP-BBBJDBCTSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 613.45, ALogP 5.11, HBA 6, HBD 2, PSA 106.62, QED 0.24
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccncc1)oc1ccccc12
InChIKey: RZPAINBGEKVMIU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP 4.24, HBA 4, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): Cc1noc(C)c1-c1nccc(NCc2cccs2)n1
InChIKey: ZSJXBFMHSSEYIW-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.36, ALogP 3.42, HBA 6, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2Cc1cccc2ccccc12
InChIKey: CESMWOZTTPHJPX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.49, ALogP 3.01, HBA 6, HBD 1, PSA 75.92, QED 0.57
Compound (SMILES): Cc1cc(N)ccc1-n1c(C)ccc1C
InChIKey: LAXJDTOMMNRYAE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 2.98, HBA 2, HBD 1, PSA 30.95, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCCCl)c1
InChIKey: IQTXPYFSEXVAAK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 367.3, ALogP 3.33, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCSc1nc2ccccc2n1Cc1ccccc1F
InChIKey: JEDLQXCRXOMYNU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.38, ALogP 4.34, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CN1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: UVHOFOZTQNSAEL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.48, ALogP 3.02, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1cccs1
InChIKey: DEQWWOJJTAHLQN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.3, ALogP 5.49, HBA 5, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1C
InChIKey: QZXPNTYGSCOCNN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.6, ALogP 4.17, HBA 7, HBD 1, PSA 111.24, QED 0.44
Compound (SMILES): CCOc1cc(C(=O)Nc2c(C)ccc3nsnc23)cc(OCC)c1OCC
InChIKey: RGERQHHAHFGFRY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without 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), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.49, ALogP 4.45, HBA 7, HBD 1, PSA 82.57, QED 0.6
Compound (SMILES): CSc1ccc(CN2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: SUIMUMSHEQVQDC-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  95110 nM (pChEMBL 4.021999835968018)
Descriptors: MW 346.93, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccn3)cs2)n1
InChIKey: YZBDZUOXXAUYMV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)C1
InChIKey: VTYKWIRHZOHICQ-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 442.47, ALogP 4.06, HBA 6, HBD 0, PSA 76.8, QED 0.56
Compound (SMILES): N=C1c2c(cc(O)n3c2nc2ccccc23)CN1CCN1CCOCC1
InChIKey: QNNJJTHTFXIHSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 1.67, HBA 6, HBD 2, PSA 77.09, QED 0.75
Compound (SMILES): O=C(Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: YBOFREVRRLCBAF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.38, ALogP 4.81, HBA 5, HBD 2, PSA 89.8, QED 0.5
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1Cl)c1ccccc1
InChIKey: PCDZVRDOAQUCDS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.79, ALogP 2.97, HBA 2, HBD 3, PSA 53.16, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FMNVERLGHOIHBQ-UHFFFAOYSA-M
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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.47, ALogP 4.52, HBA 2, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1
InChIKey: KMPPZPCOJIFCSY-PKNBQFBNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.42, ALogP 4.49, HBA 5, HBD 0, PSA 72.68, QED 0.33
Compound (SMILES): O=C(Nc1ccc(OC(=O)c2ccco2)cc1)c1ccco1
InChIKey: RPQQSWRWBLHKJP-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.27, ALogP 3.34, HBA 5, HBD 1, PSA 81.68, QED 0.59
Compound (SMILES): Sc1nnc(COc2ccc(Cl)cc2)n1C1CCCCC1
InChIKey: CENBNVWUXGWPJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.85, ALogP 4.3, HBA 5, HBD 1, PSA 39.94, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCCN2CCOCC2)cc1
InChIKey: MYVDCKYDAGPECN-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.89, ALogP 2.66, HBA 5, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1
InChIKey: AUPGLSWGHJQOJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.37, ALogP 2.47, HBA 5, HBD 2, PSA 99.62, QED 0.87
Compound (SMILES): COc1cc2c(C(=O)NCc3ccc4c(c3)OCO4)cn(C)c(=O)c2cc1OC
InChIKey: FYCPKYUDGBBRCH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.4, ALogP 2.21, HBA 7, HBD 1, PSA 88.02, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1OC
InChIKey: ZRCMGZIIVNVXJQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.54, ALogP 4.28, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NNC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIKey: ZMGKFMOVOIGFFF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.92, ALogP 3.51, HBA 5, HBD 3, PSA 79.46, QED 0.45
Compound (SMILES): CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2ccccc2)CO1
InChIKey: GHVVXYUMOHKPEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.55, ALogP 3.48, HBA 8, HBD 2, PSA 102.25, QED 0.47
Compound (SMILES): Cc1ccc(O)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1
InChIKey: PJRBIUKCMMJUOL-UHFFFAOYSA-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 342.78, ALogP 3.13, HBA 4, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): C=CCn1c(SCc2cc(C(=O)OC)c(C)o2)nnc1-c1ccncc1
InChIKey: CTLXNLUSJCAMRD-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 370.43, ALogP 3.51, HBA 8, HBD 0, PSA 83.04, QED 0.36
Compound (SMILES): CC(=O)N1C(=O)C(=C2C=C(C)OC(C)=C2)c2ccccc21
InChIKey: PBRIMTJJMFPCKV-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 281.31, ALogP 3.17, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): COc1ccccc1Oc1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O
InChIKey: QHUZKFSODAIFHR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.36, ALogP 4.71, HBA 7, HBD 0, PSA 88.11, QED 0.36
Compound (SMILES): CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCOC)C(C)=C1
InChIKey: WTCIBLAUGCNABD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.47, ALogP 2.89, HBA 5, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(C)cc2)nc1C
InChIKey: PSFKSUQIWRYTOW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 274.35, ALogP 3.21, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: CWMDLAZACAMVPN-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.12, ALogP 5.06, HBA 2, HBD 0, PSA 36.68, QED 0.77
Compound (SMILES): Cc1ccc2c(c1Cl)NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: YCLFNFMIGLHWRQ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.35, ALogP 5.31, HBA 5, HBD 2, PSA 92.47, QED 0.37
Compound (SMILES): O=c1oc2c(CN3CCCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1
InChIKey: NLJQBQOBRFPOAO-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.46, ALogP 4.42, HBA 5, HBD 2, PSA 82.36, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)N(c1ccccn1)C1CCCCC1
InChIKey: WKWQEKKFIWDBQQ-OBGWFSINSA-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 331.42, ALogP 4.35, HBA 3, HBD 0, PSA 56.99, QED 0.62
Compound (SMILES): CCOC(=O)C1(C)C=C(Nc2ccc(OCC)cc2)C(=O)N1c1ccccc1
InChIKey: QLJKDEXFKOHEPG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.44, ALogP 3.75, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(-c2nccs2)c1
InChIKey: UFCDIXRCVJLNQM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.15, ALogP 1.84, HBA 6, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c3ccco3)CC2)cc1
InChIKey: MYCMIKJKPAZFJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.59, ALogP 2.9, HBA 8, HBD 1, PSA 93.48, QED 0.51
Compound (SMILES): CC(=O)NCc1ccc(C(=O)CCl)cc1
InChIKey: RDOCZJFXANZQGR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 225.68, ALogP 1.74, HBA 2, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): CCN(c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1)C(C)C
InChIKey: DHBJXHQJJIUZAD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.47, ALogP 4.27, HBA 5, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): CCOCN(C(=O)CCl)c1c(C)cccc1CC
InChIKey: VTNQPKFIQCLBDU-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 269.77, ALogP 3.12, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Cn1c2c(c(=O)[nH]c1=O)C(c1ccc(O)cc1)C1=C(O)c3ccccc3C1=N2
InChIKey: VTOIWHGYZDGCRG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.37, ALogP 2.33, HBA 6, HBD 3, PSA 107.68, QED 0.61
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1cccnc1
InChIKey: YWQFCRRNTSUDQK-VOTSOKGWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): COc1cc(C(Nc2ccc3c(c2)OCO3)C(=O)NC2CCCCC2)cc(OC)c1OC
InChIKey: KPLDGBRMQQHKJO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 442.51, ALogP 4.04, HBA 7, HBD 2, PSA 87.28, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3C(=O)OCC
InChIKey: DKFCHNMEFGQKMQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.37, ALogP 3.33, HBA 4, HBD 1, PSA 68.39, QED 0.88
Compound (SMILES): COc1cccc(C(=O)Nc2sc(C(C)C)cc2C(N)=O)c1OC
InChIKey: RFVPUIBACZPPEE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.42, ALogP 3.24, HBA 5, HBD 2, PSA 90.65, QED 0.84
Compound (SMILES): O=C(NC(=S)NCc1ccco1)c1cccc(Cl)c1
InChIKey: XFWWPCAUSUMZGU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.76, ALogP 2.74, HBA 3, HBD 2, PSA 54.27, QED 0.85
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
InChIKey: DZKHDOUZCYVZMH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.56, ALogP 3, HBA 6, HBD 1, PSA 92.26, QED 0.57
Compound (SMILES): CCn1c(SCC(=O)NCCOC)nc2sc3c(c2c1=O)CCCC3
InChIKey: NUBJHXDZQDDBMR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.52, ALogP 2.21, HBA 7, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: SDWAITUIRFGLGJ-UHFFFAOYSA-M
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.42, ALogP 2.54, HBA 6, HBD 3, PSA 143.63, QED 0.34
Compound (SMILES): C[n+]1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)cc1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IFTFLQSMMOICSK-UHFFFAOYSA-M
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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.88, ALogP 6.17, HBA 0, HBD 0, PSA 3.88, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c2ccccc12
InChIKey: ALBGDTTZLJJWIJ-SOFGYWHQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): COc1cc2cc(CN(CCc3cccc(C)c3)C(S)=NCCCN(C)C)c(O)nc2cc1OC
InChIKey: ZMHBSDJZDVQTAV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 496.68, ALogP 4.55, HBA 6, HBD 2, PSA 70.42, QED 0.18
Compound (SMILES): Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: SVPKJVZSWCOADM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.36, ALogP 4.55, HBA 3, HBD 1, PSA 51.8, QED 0.55
Compound (SMILES): CC(=O)N(/C=C\C=C\C=C1/Sc2ccccc2C1=O)c1ccccc1
InChIKey: XNTRBVIDEXYJQL-QOPTXWDBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 4.98, HBA 3, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: CMEOVZCXWHPSDZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.32, ALogP 3.27, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CSc1nn(CCc2ccncc2)c(=S)s1
InChIKey: ALUKKNWNZXWXRT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.42, ALogP 3.03, HBA 6, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): O=C1CS/C(=C\[N+](=O)[O-])N1c1ccccc1
InChIKey: WZAJGYJJKCRCCZ-POHAHGRESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.25, ALogP 1.84, HBA 4, HBD 0, PSA 63.45, QED 0.58
Compound (SMILES): Cc1nn2c(-c3ccccc3)ccnc2c1-c1ccccc1
InChIKey: ZLFMVTBYEJFZAI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.35, ALogP 4.37, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIKey: GGANWJAAWUFWNR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.5, ALogP 5.03, HBA 4, HBD 1, PSA 51.1, QED 0.48
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1F.Cl
InChIKey: RITDDNZDVXMLNW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 64030 nM (pChEMBL 4.190000057220459)
Descriptors: MW 496.41, ALogP 3.97, HBA 8, HBD 1, PSA 74.09, QED 0.32
Compound (SMILES): O=CN1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIKey: TYLOIXLQVUJDOS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.46, ALogP 2.94, HBA 5, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): NC(=O)c1sc(=S)n2c1[nH]c(=O)c1sccc12
InChIKey: AXRATJCFIRMDMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.36, ALogP 1.73, HBA 6, HBD 2, PSA 80.36, QED 0.67
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: CFVNVLRHAKDKAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(NC2CC(=O)N(CCc3ccc(OC)cc3)C2=O)cc1
InChIKey: FRRFLGJTMMANGA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.5, ALogP 3.32, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): Cc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc3n(c(=O)c12)CCC3
InChIKey: GATOOAFUELABBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.39, ALogP 3.86, HBA 6, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): Oc1ccc2ccccc2c1CN1CCN(c2ccccc2)CC1
InChIKey: BBVMRYLCSDWAKO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.42, ALogP 3.87, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): Cc1c(C(=O)N(C)C2CCCCC2)sc2nc3ccc(N)cc3n12
InChIKey: KCBXOMYXOBVLED-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.47, ALogP 3.84, HBA 5, HBD 1, PSA 63.63, QED 0.72
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C/C=C/Nc2ccccc2)C1=O
InChIKey: CLXRCDAPFXURLT-LZHOECQMSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.37, ALogP 3.13, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CCN1C(=O)CC(N2CCN(c3ccc(C(=O)c4ccccc4)cc3)CC2)C1=O
InChIKey: VBHCAJQVUCHGDA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.47, ALogP 2.19, HBA 5, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): Cc1ccn2c(=O)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2c1
InChIKey: IHDRPSJZGNLXDA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35868 nM (pChEMBL 4.445000171661377)
Descriptors: MW 384.42, ALogP 1.9, HBA 8, HBD 1, PSA 94.82, QED 0.69
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIKey: WMZGGPQGBNBMDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.48, ALogP 4.1, HBA 5, HBD 1, PSA 75.02, QED 0.7
Compound (SMILES): O.c1ccc(-c2cc(-c3nc4ccccc4[nH]3)c3ccccc3n2)cc1
InChIKey: NDLIEEWHJXGEQV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.38, ALogP 5.45, HBA 2, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: JDAPIOVVXOAJOM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 742.64, ALogP 2.7, HBA 18, HBD 0, PSA 232.77, QED 0.16