lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCSC2c2ccco2)cc1
InChIKey: LZTUXVBHSJIQEO-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 340.38, ALogP 2.62, HBA 6, HBD 0, PSA 93.66, QED 0.63
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCO3)c2ccccc12
InChIKey: LOXCGNHSKAQWAG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.29, ALogP 4.69, HBA 5, HBD 1, PSA 63.41, QED 0.7
Compound (SMILES): Oc1ccc(-c2csc(Nc3cccnc3)n2)cc1
InChIKey: RLAPDBJXZHVVCY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.33, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: TXWVRXIPVNFSIR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.7, ALogP 4.46, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): Cc1ccccc1N1CCN(CCCOc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: PSQHWAJTQCRLGJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.5, ALogP 4, HBA 5, HBD 0, PSA 45.92, QED 0.47
Compound (SMILES): CCn1nc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1C
InChIKey: VPELHWNLVPEEHT-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 293.39, ALogP 2.63, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): CCn1cc(C2=NOC(C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)c(C)n1
InChIKey: RVZDGTGWUQUKPO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.84, ALogP 3.01, HBA 7, HBD 1, PSA 86.97, QED 0.82
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccccc2Cl)c1=N
InChIKey: UMFRWTPLDOBKCW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.87, ALogP 3.32, HBA 7, HBD 1, PSA 89.45, QED 0.4
Compound (SMILES): CCc1cc2c(CN3CCN(CCO)CC3)cc(=O)oc2cc1O
InChIKey: JQAWKPMGFWIPSL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.4, ALogP 1.17, HBA 6, HBD 2, PSA 77.15, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCCC3)o2)cc1
InChIKey: LNZLNIOBMLMCBO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.46, ALogP 3.32, HBA 5, HBD 1, PSA 85.61, QED 0.83
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(OC(=O)c2cccs2)cc1
InChIKey: XLEMZFNFVOYJAC-UYRXBGFRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 57740 nM (pChEMBL 4.239999771118164)
Descriptors: MW 432.46, ALogP 4.47, HBA 6, HBD 1, PSA 96.27, QED 0.36
Compound (SMILES): COc1ccc(-n2c(=O)c3c4c(sc3n3c(S)nnc23)CCCC4)cc1
InChIKey: SOBTUGIRQVZWEC-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 4446 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.49, ALogP 3.27, HBA 8, HBD 1, PSA 61.42, QED 0.54
Compound (SMILES): Cc1cccc(NC(S)=NC2CC3CCCC(C2)N3Cc2cccs2)c1
InChIKey: WBWVGGCUSNNYOF-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.6, ALogP 5.34, HBA 3, HBD 2, PSA 27.63, QED 0.42
Compound (SMILES): FC(F)(F)c1cc(CCN2CCNC[C@H]2Cc2cccc3ccccc23)cc(C(F)(F)F)c1
InChIKey: LFOBRSPYTQPWCV-JOCHJYFZSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 9819 nM (pChEMBL 5.010000228881836)
Descriptors: MW 466.47, ALogP 5.94, HBA 2, HBD 1, PSA 15.27, QED 0.47
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1
InChIKey: AAZKZTDKDUVMLT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.43, ALogP 2.2, HBA 6, HBD 1, PSA 105.4, QED 0.89
Compound (SMILES): CCOc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)c([N+](=O)[O-])c3)n2)cc1
InChIKey: JTOOVMHWRWWNFP-DHDCSXOGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.42, ALogP 4.89, HBA 7, HBD 1, PSA 109.28, QED 0.36
Compound (SMILES): O=c1n(S(=O)(=O)c2cccc3cccnc23)c2ccccc2n1S(=O)(=O)c1cccc2cccnc12
InChIKey: FVLZWPBBLAXGCZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.56, ALogP 3.37, HBA 9, HBD 0, PSA 120.99, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)cn1-c1ccccc1
InChIKey: LVYXFWDXTYRYGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.3, ALogP 3.76, HBA 7, HBD 1, PSA 101.94, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: JOVLDDBLQKKSJQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.49, ALogP 4.06, HBA 6, HBD 1, PSA 53.52, QED 0.7
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)C2c2ccc(C)o2)cc1Cl
InChIKey: HNHACOBFDYIYEL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.9, ALogP 3.78, HBA 6, HBD 1, PSA 83.22, QED 0.64
Compound (SMILES): Br.CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1
InChIKey: RJCFNQZVFUMORB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.42, ALogP 5.13, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CC1(C)C(C=C(Cl)Cl)C1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LRPAYGVRUGSAKT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.29, ALogP 3.93, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1ccc2cc(C=C(C#N)C#N)c(N3CCCCC3)nc2c1
InChIKey: HIWOMFNWVDRMCN-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 302.38, ALogP 3.96, HBA 4, HBD 0, PSA 63.71, QED 0.79
Compound (SMILES): CC1CC1C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: IMNYEUIAFHLLFV-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 259.33, ALogP 2.8, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1C1CCCCC1
InChIKey: RDOMKCBIEQCASK-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  39837 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.45, ALogP 2.37, HBA 5, HBD 1, PSA 61.34, QED 0.92
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: UTPGTVHYZXWCMQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.4, ALogP 4.33, HBA 5, HBD 1, PSA 69.93, QED 0.72
Compound (SMILES): CC[n+]1c(/C=C/Nc2ccccc2)sc2ccccc21.[I-]
InChIKey: LIBSJLLOCATOHR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.4, ALogP 4.29, HBA 2, HBD 1, PSA 15.91, QED 0.71
Compound (SMILES): CCNc1ncc2ncc(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: PIDKODIHWKDESE-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 311.35, ALogP 1.68, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1Br
InChIKey: VEMBPKVKCDMWAU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.28, ALogP 4.63, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): Cc1nc2sc(C(c3ccc(C(C)C)cc3)N3CCN(CCO)CC3)c(O)n2n1
InChIKey: SKHYJQWLTDTBFK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.56, ALogP 2.63, HBA 8, HBD 2, PSA 77.13, QED 0.64
Compound (SMILES): O=S(=O)(NCCCCCNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: LUHVSZLRUBXKKD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.51, ALogP 2.11, HBA 4, HBD 2, PSA 92.34, QED 0.62
Compound (SMILES): CCC(C(=O)Nc1cc(C(=O)Nc2cc(C)ccn2)ccc1Cl)c1ccccc1
InChIKey: SZUCFANUUBSCPX-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.9, ALogP 5.43, HBA 3, HBD 2, PSA 71.09, QED 0.57
Compound (SMILES): CCc1nc(Nc2ccc3nccnc3c2)c2oc3ccccc3c2n1.Cl
InChIKey: NFXCZNNGUPDGGW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.37, ALogP 4.63, HBA 6, HBD 1, PSA 76.73, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCc1cc(-c2ccccc2Cl)on1
InChIKey: SUYCRSGODVYOCV-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.2, ALogP 5.4, HBA 4, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1/C=C1/SC(=O)NC1=O
InChIKey: MRKDEQDHPMKWGK-UKTHLTGXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.37, ALogP 2.16, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): C=CCNc1nc(-c2cccc(OC)c2O)nc2ccccc12
InChIKey: ZJYAIYBGIBSHSO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.35, ALogP 3.61, HBA 5, HBD 2, PSA 67.27, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: IDXAHHXMINTARL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.42, ALogP 4.67, HBA 6, HBD 2, PSA 99.03, QED 0.48
Compound (SMILES): CCc1nc2scc(-c3ccccc3)c2c(=O)n1N
InChIKey: SIIVRAZFWLHCBU-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 271.35, ALogP 2.4, HBA 5, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): CC1CCC(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1
InChIKey: SQUICWHZPHIFGR-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 351.45, ALogP 3.99, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1.Cl
InChIKey: CXDTURBNAVTGFQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 536.09, ALogP 4.66, HBA 6, HBD 1, PSA 96.02, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN=C3CCC1.Cl
InChIKey: OJPZINLQGSWKCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.31, ALogP 3.09, HBA 2, HBD 0, PSA 17.29, QED 0.65
Compound (SMILES): Nn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccc(OC(F)F)cc1
InChIKey: RWXZKHSBCIAOEJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 9191.07 nM (pChEMBL 5.039999961853027)
Descriptors: MW 438.42, ALogP 1.97, HBA 9, HBD 3, PSA 137.3, QED 0.36
Compound (SMILES): Cc1cc(C)cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1
InChIKey: BNRSKNSQFJYJDD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 457.55, ALogP 3.35, HBA 6, HBD 2, PSA 113.93, QED 0.65
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)Sc1cccc(Br)c1
InChIKey: YJAWINVODPPIOH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 16350 nM (pChEMBL 4.789999961853027)
Descriptors: MW 353.29, ALogP 4.41, HBA 4, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): COc1cccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4C)C3)n2)c1
InChIKey: GJMNQFIIQKBRGC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447.94, ALogP 4.28, HBA 6, HBD 0, PSA 85.53, QED 0.58
Compound (SMILES): CN1CCN(C(CNC(=O)C(=O)Nc2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: KPPMFZSYJYCBTN-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.9, ALogP 1.78, HBA 5, HBD 2, PSA 77.57, QED 0.75
Compound (SMILES): O=C(Nc1ccc2snnc2c1)N1CCN(c2ccccc2)CC1
InChIKey: FFLVDHOMQBCRBY-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 339.42, ALogP 3.05, HBA 5, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): Cc1sc2ncnc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C
InChIKey: UJPUDCTYWVIBBF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.55, ALogP 2.22, HBA 7, HBD 0, PSA 92.7, QED 0.6
Compound (SMILES): O=C(CSc1nnc2ccccn12)Nc1ccccc1C(=O)NC1CC1
InChIKey: WEEYWDBOXOAQDK-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 367.43, ALogP 2.35, HBA 6, HBD 2, PSA 88.39, QED 0.65
Compound (SMILES): CCC(=O)Nc1ccc(SC#N)cc1C
InChIKey: HQSKFVIMLMHPJD-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 220.3, ALogP 2.92, HBA 3, HBD 1, PSA 52.89, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(c2ccccn2)C3)cc1
InChIKey: OTMDCBNLQFFZGI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.83, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): COC(=O)Cn1nc(-c2ccccc2)c2cc(Cl)ccc21
InChIKey: TZVZXRZHDGWIGN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.75, ALogP 3.53, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): O=C(CCCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1
InChIKey: AZOLWIFGYAOYTE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.5, ALogP 3.97, HBA 4, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: HUEPGEONVPFRTN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.91, ALogP 4.11, HBA 3, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: ONFMABKKKNQESI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.55, ALogP 3.47, HBA 7, HBD 2, PSA 96.39, QED 0.54
Compound (SMILES): Cc1cc[n+]2cc(-c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)cc2c1.[Br-]
InChIKey: SDBRZIQEEUPRCI-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.39, ALogP 4.88, HBA 4, HBD 0, PSA 90.38, QED 0.28
Compound (SMILES): CCn1c(S)nnc1-c1nn(-c2ccccc2)ccc1=O
InChIKey: KJYNRCUUXAKNHR-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 29743 nM (pChEMBL 4.53000020980835)
Descriptors: MW 299.36, ALogP 1.8, HBA 7, HBD 1, PSA 65.6, QED 0.75
Compound (SMILES): CC(C)OCCCn1c(=N)c(C(N)=S)cc2c(=O)n3ccccc3nc21
InChIKey: ZHHNDCFWWIFWGV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.47, ALogP 1.58, HBA 7, HBD 2, PSA 98.4, QED 0.39
Compound (SMILES): Cn1c(NC(=O)c2ccccc2NC(=O)c2ccco2)nc2ccccc21
InChIKey: BTSJVKAVKWMIAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 360.37, ALogP 3.67, HBA 5, HBD 2, PSA 89.16, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: FOSKOUCLCIGTID-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.3, ALogP 2.27, HBA 5, HBD 1, PSA 89.31, QED 0.52
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccco2)on1
InChIKey: CMVSDEZYOMTDLW-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 380.38, ALogP 4.19, HBA 6, HBD 1, PSA 86.09, QED 0.56
Compound (SMILES): Cn1c2ccccc2c2ncn(Cc3ccco3)c(=O)c21
InChIKey: OSXCTJCUGXBSHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.3, ALogP 2.53, HBA 5, HBD 0, PSA 52.96, QED 0.57
Compound (SMILES): Cc1ccsc1/C=C1\C(=O)NC(=S)N(C)C1=O
InChIKey: JGVPOYPATDMBCN-FNORWQNLSA-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 266.35, ALogP 1.31, HBA 4, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): Fc1ccc(N2CCN(Cc3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: CKNFYFZZBQDEGV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 8768 nM (pChEMBL 5.059999942779541)
Descriptors: MW 271.34, ALogP 2.54, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): COc1ccc(N=C(S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1
InChIKey: NJFAWKDEUTVGFG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.6, ALogP 5.03, HBA 4, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): N#CC1=C(N)S[C@@H](C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1
InChIKey: VDQZNMSPMKZKLB-DZGCQCFKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.41, ALogP 3.66, HBA 5, HBD 1, PSA 66.88, QED 0.87
Compound (SMILES): COc1ccc(NC2CC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: VHDNFTHAKLJHAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.33, ALogP 2.44, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCOC(=O)CSc1nnc(NCC(=O)OC)c(O)n1
InChIKey: MBIHPOLMAULLDA-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 302.31, ALogP -0.18, HBA 10, HBD 2, PSA 123.53, QED 0.52
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CC3)C=C2C1=O
InChIKey: HPLMQEKRRLAAQR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.42, ALogP 1.98, HBA 7, HBD 0, PSA 89.98, QED 0.51
Compound (SMILES): Cc1cc(C)c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c([N+](=O)[O-])c1
InChIKey: WAIPNFSAGUOWGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.85, ALogP 3.03, HBA 6, HBD 2, PSA 102.09, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccccc1
InChIKey: YURSTMZQCGYFHR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.39, ALogP 4.32, HBA 4, HBD 1, PSA 46.4, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1F
InChIKey: HHESFLBXVRUSCG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 555.65, ALogP 5.24, HBA 7, HBD 1, PSA 105.67, QED 0.28
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: UFMJAGNPIYFMFZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 449.58, ALogP 3.12, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JEJWQCTZDAJWOX-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C4CC4)c3n2)CC1
InChIKey: WLDWZZKJBZQKFJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.42, ALogP 2.22, HBA 7, HBD 0, PSA 67.15, QED 0.67
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=O)NC2=O)O1
InChIKey: MKPULMPYJJPLDZ-WQLSENKSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.34, ALogP 1.99, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): COCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC
InChIKey: LUWZAXFBQLURPT-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 475.39, ALogP 4.66, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc23)C1
InChIKey: ZYIUCJMYPGWUHD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.45, ALogP 4.09, HBA 5, HBD 2, PSA 113.68, QED 0.67
Compound (SMILES): CCCc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1
InChIKey: XTUSMJNHGPASSE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.46, ALogP 4.73, HBA 3, HBD 0, PSA 46.34, QED 0.79
Compound (SMILES): CC(C)N=C(S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: OOEFKSUBCJFNPE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.34, ALogP 3.56, HBA 5, HBD 3, PSA 116.24, QED 0.2
Compound (SMILES): Cc1cc(-c2cn3ccccc3n2)c(C)n1-c1ccccc1
InChIKey: UZOHJIIAGGAUBX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  7497.3 nM (pChEMBL 5.125)
Descriptors: MW 287.37, ALogP 4.41, HBA 3, HBD 0, PSA 22.23, QED 0.54
Compound (SMILES): CC(C)C(=O)N(Cc1cc2ccccc2nc1O)C(C)C
InChIKey: HMTNMXGXXVUTTB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.38, ALogP 3.33, HBA 3, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(NC(=NS(=O)(=O)c2ccccc2C)c2ccccc2)cc1
InChIKey: HWFVHZCQEAUGJY-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.51, ALogP 4.42, HBA 4, HBD 1, PSA 84.83, QED 0.36
Compound (SMILES): CCc1nnc(N=C(S)Nc2ccccc2)s1
InChIKey: WDAXYCIUISOYEY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.38, ALogP 3.13, HBA 4, HBD 2, PSA 50.17, QED 0.51
Compound (SMILES): CC(=O)OCCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+](=O)[O-]
InChIKey: IGDPIHXBNIIOQH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.85, ALogP 4.3, HBA 9, HBD 1, PSA 120.39, QED 0.24
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: SMHBLCFXCWISPZ-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): N#CCSc1sc(C#N)c(NC(=O)c2ccccc2)c1-c1ccccc1
InChIKey: JOCODXTYJXXHSR-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.48, ALogP 5.15, HBA 5, HBD 1, PSA 76.68, QED 0.63
Compound (SMILES): Cc1cc(Cl)ccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: PRGGACHEOBJRGI-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 307.74, ALogP 1.99, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1cc(C)c(C#N)c(SCSCc2ccccc2)n1
InChIKey: XLSKHWRCANGILR-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.45, ALogP 4.55, HBA 4, HBD 0, PSA 36.68, QED 0.46
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2cccc(F)c2)cn1
InChIKey: QIFRLAMDUQQWQY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.32, ALogP 3.07, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): COc1cc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])cc(OC)c1
InChIKey: JEKSJXRXDAOGRT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 415.36, ALogP 1.95, HBA 10, HBD 1, PSA 136.85, QED 0.28
Compound (SMILES): O=C(O)c1ccccc1CSc1ncccc1C(=O)O
InChIKey: RLXLTUONYCYRTF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.31, ALogP 2.77, HBA 4, HBD 2, PSA 87.49, QED 0.82