lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1
InChIKey: FFLPGYGYPSWSQF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 305.36, ALogP 2, HBA 6, HBD 1, PSA 92.64, QED 0.68
Compound (SMILES): N=C(NOC(=O)c1cc(Br)ccc1Cl)c1ccccn1
InChIKey: CGXGAXMMGDPJML-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 31376.9 nM (pChEMBL 4.5)
Descriptors: MW 354.59, ALogP 3.18, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): c1ccc(COc2ccc(Nc3[nH]cnc4ncnc3-4)cc2)cc1
InChIKey: IMKUYUJIUZMNDS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.35, ALogP 3.63, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)cc1
InChIKey: BESWULOOWADLPK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.43, ALogP 5.96, HBA 6, HBD 2, PSA 127.41, QED 0.28
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)NC1=S
InChIKey: HURVNUBCCDEKRW-ZRDIBKRKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.41, ALogP 1.92, HBA 5, HBD 1, PSA 65.79, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: IHNBNQPQBCJQAK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.38, ALogP 4.12, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCCCCC(=O)NC(=S)NNC(=O)CC
InChIKey: FPOMMIZWGVPDCT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.35, ALogP 1, HBA 3, HBD 3, PSA 70.23, QED 0.38
Compound (SMILES): CCOC(=O)CSc1ccc2nnc(-c3cccs3)n2n1
InChIKey: KYDYBGSADVCIRH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.4, ALogP 2.51, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): O=C(CSC(=S)N1CCOCC1)c1ccccc1
InChIKey: LOSQNMWWTMNITB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.4, ALogP 2.22, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1ccc(C(=O)COc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: NBKGFDRDESEEJY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.36, ALogP 3.8, HBA 5, HBD 1, PSA 77.77, QED 0.66
Compound (SMILES): Cc1cc(C)c(C)c(OCCCOc2cccc3cccnc23)c1
InChIKey: MHORRHCMNRESSG-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 321.42, ALogP 5.01, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): Cc1cc(F)ccc1NCc1ccc([N+](=O)[O-])cc1
InChIKey: HOKFYGNOWFBTBO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 260.27, ALogP 3.65, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): CCC(C)Cn1c(C)nc2ccccc21
InChIKey: RVDUEUQZKRGART-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 202.3, ALogP 3.39, HBA 2, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCc2ccccc2C1
InChIKey: BSOCNPHSDVMLHR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.38, ALogP 3.6, HBA 4, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): CCCCn1c2c(c(=N)c3c1CCC3)CCC2.I
InChIKey: XVTJONSYHGLUEQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 1, PSA 28.78, QED 0.83
Compound (SMILES): Cc1cc(C)c2c(CCl)cc(=O)oc2c1
InChIKey: UAHMLRJDORGFNT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.67, ALogP 3.15, HBA 2, HBD 0, PSA 30.21, QED 0.55
Compound (SMILES): CCCCOc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: RAQZQIZRRQFLAH-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  1560 nM (pChEMBL 5.807000160217285)
Descriptors: MW 259.28, ALogP 3.38, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Nc1c(C(=O)c2cccs2)sc2nsc(SCCN3CCCCC3)c12
InChIKey: LRARQKZHFQICOU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.63, ALogP 4.81, HBA 8, HBD 1, PSA 59.22, QED 0.47
Compound (SMILES): COc1ccc(OCc2nn3c(-c4cccc(OC)c4)nnc3s2)cc1
InChIKey: UFZZSTGFLPULTF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 3.45, HBA 8, HBD 0, PSA 70.77, QED 0.52
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCCc1ccccc1
InChIKey: WZVMSOYOJSVRQW-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 279.3, ALogP 3.46, HBA 5, HBD 1, PSA 74.99, QED 0.77
Compound (SMILES): CC(=O)Oc1cccc(/C=C2\Sc3ccccc3C2=O)c1
InChIKey: QAWJHFJCZCUFOT-YBEGLDIGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.35, ALogP 3.94, HBA 4, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc3cccc(OC)c3oc2=O)cc1
InChIKey: CLBLWDSQANNIBO-DHZHZOJOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.34, ALogP 3.71, HBA 5, HBD 0, PSA 65.74, QED 0.4
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIKey: XISIMBLMRHMUEM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.33, ALogP 2.74, HBA 5, HBD 1, PSA 76.99, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)c2ccc(F)cc2F)n(-c2nc3ccccc3[nH]2)n1
InChIKey: UCTZHWMDGWWFJR-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 353.33, ALogP 3.59, HBA 4, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): CC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccncc1
InChIKey: SMGNLQBXFRCMHU-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.28, ALogP 1.75, HBA 5, HBD 1, PSA 89, QED 0.87
Compound (SMILES): CCOC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: PROZBWKVZUYZCB-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 346.39, ALogP 2.97, HBA 7, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: AKMSJYBOUWVCFU-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.57, ALogP 2.06, HBA 5, HBD 2, PSA 81.75, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)c5ccco5)CC4)cc3)sc2c1
InChIKey: YIXKWRRUVCLCCE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.56, ALogP 4.26, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC
InChIKey: YEPNMFMZBBSCBN-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.51, ALogP 3.63, HBA 8, HBD 1, PSA 87.5, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc2c(c1)CCCC2
InChIKey: MJGCKDWRKCYUBW-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 421.55, ALogP 5.04, HBA 5, HBD 1, PSA 71.95, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)n1
InChIKey: FTRJBHUPZTZWRH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.43, ALogP 4.92, HBA 4, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(Cl)cc3)o2)c1
InChIKey: GVEWMOPYFJDXKJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.87, ALogP 4.39, HBA 8, HBD 0, PSA 83.68, QED 0.39
Compound (SMILES): COc1cccc(-c2ncc3ccccn23)c1.O=C(O)C(=O)O
InChIKey: ZLDWRKUFFQJFIQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.26, ALogP 3.01, HBA 3, HBD 0, PSA 26.53, QED 0.67
Compound (SMILES): CCc1cccc2c(-c3csc(NCCOC)n3)c[nH]c12
InChIKey: DBCHIJGLXLMNRL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.42, ALogP 3.91, HBA 4, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCn2ccnc2)c1
InChIKey: YAXDAAMWLQEQSH-JWGURIENSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.55, ALogP 4.25, HBA 7, HBD 1, PSA 97.76, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: GTOTYNGNWAPMAA-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 461.01, ALogP 5.64, HBA 4, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnnn2-c2ccccc2)c(Cl)c1
InChIKey: WVKJHQPQXZQYNS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.76, ALogP 3.38, HBA 7, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(C)cc1CO3
InChIKey: BGKMZTVAAGGCBU-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 319.36, ALogP 3.14, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): O=C(CN1CCOCC1)Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1
InChIKey: IDFNVQVQVLHAEK-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 484.6, ALogP 2.83, HBA 7, HBD 1, PSA 91.84, QED 0.58
Compound (SMILES): CC[n+]1c(/C=C2\SC(c3ccccc3C)=CN2C)sc2ccccc21.[I-]
InChIKey: ITHSNRDRXYLHOW-UHFFFAOYSA-M
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.55, ALogP 5.49, HBA 3, HBD 0, PSA 7.12, QED 0.57
Compound (SMILES): COc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(C(=O)O)cc1OC
InChIKey: RKMNDAWJVXOWIR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.52, ALogP 4.61, HBA 6, HBD 2, PSA 97.75, QED 0.52
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1)c1ccco1
InChIKey: QQDKMWSFOHOBIR-BQYQJAHWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.23, ALogP 3.23, HBA 3, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): C=CCNC(=O)CSc1ncc2c(n1)-c1c(csc1SC)CC2
InChIKey: PPFCNGKDDBHCFS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.53, ALogP 3.42, HBA 6, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)C(=O)OC(C)(C)C
InChIKey: LIRXEKMLAFKVIQ-SFHVURJKSA-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 515.61, ALogP 3.8, HBA 7, HBD 4, PSA 151.51, QED 0.28
Compound (SMILES): O=C(CC1CC2CCC1C2)OCC(=O)c1c[nH]c2ccccc12
InChIKey: UDWSHUCYAMNLOT-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 311.38, ALogP 3.72, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): O=C1C([N+](=O)[O-])=C(O)c2cccc3cccc1c23
InChIKey: AOKXKECEFQAIAD-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 12573 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.2, ALogP 2.54, HBA 4, HBD 1, PSA 80.44, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1Cl
InChIKey: WCLUYDXOSFFFQJ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 333.74, ALogP 3.43, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): O=C(CSc1nc2ccccc2c2nc3ccccc3n12)NCc1ccco1
InChIKey: HKWBEZOTINZVLA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.45, ALogP 4.04, HBA 6, HBD 1, PSA 72.43, QED 0.36
Compound (SMILES): O=C(Nc1nc(-c2cccs2)c(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: DUYBEPHGIQJOEG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.39, ALogP 4.87, HBA 5, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: OVSBAFVCQFKIIW-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 5536 nM (pChEMBL 5.260000228881836)
Descriptors: MW 467.99, ALogP 2.85, HBA 6, HBD 5, PSA 137.17, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCc2ccccc21
InChIKey: XFJDULHCELCQOW-BQYQJAHWSA-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 239.27, ALogP 2.88, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: BTJYRRBYCQVSFF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.97, ALogP 3.84, HBA 5, HBD 1, PSA 61.34, QED 0.61
Compound (SMILES): Cc1cc(-c2nnc(S)n2-c2ccc(C)c(C)c2)no1
InChIKey: MAUONHAEARXFHE-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.36, ALogP 3.14, HBA 6, HBD 1, PSA 56.74, QED 0.74
Compound (SMILES): O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1
InChIKey: KNILZOOKFPUAHW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.23, ALogP 3.12, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): CC1CCCC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1C
InChIKey: MNOXMJHPQSDMRM-UHFFFAOYSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 325.43, ALogP 2.56, HBA 4, HBD 1, PSA 64.63, QED 0.93
Compound (SMILES): Cc1cc(C)cc(Oc2cc(NC(=O)c3cn(C)nc3C)cc([N+](=O)[O-])c2)c1
InChIKey: BFIUOWAAWSBUTD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.4, ALogP 4.3, HBA 6, HBD 1, PSA 99.29, QED 0.53
Compound (SMILES): COc1ccc2c(c1)NC(C)(C)C=C2C.Cl
InChIKey: RWBSHMDSUUSHRI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 203.28, ALogP 3.3, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1ccc(C2(O)CC3CCC(C2)N3c2cc(C)nc(-c3ccccc3)n2)cc1
InChIKey: KWDYFRJIOOERNJ-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 401.51, ALogP 4.48, HBA 5, HBD 1, PSA 58.48, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)N/C=C/c2ccco2)cc1
InChIKey: BZOSAIGHYQGLQR-CMDGGOBGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.28, ALogP 3.08, HBA 3, HBD 2, PSA 63.5, QED 0.89
Compound (SMILES): Cc1ccsc1/C=C1\SC(N)=NC1=O
InChIKey: NFDAWATZLGKCQD-DAXSKMNVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.31, ALogP 1.99, HBA 4, HBD 1, PSA 55.45, QED 0.74
Compound (SMILES): Cc1cc(C)c2nc(C(F)(F)F)c(C#N)c(N)c2c1
InChIKey: AIGYFVPRVIBIBS-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 265.24, ALogP 3.32, HBA 3, HBD 1, PSA 62.7, QED 0.79
Compound (SMILES): COc1ccc2c(c1)C(=NNC(=O)c1ccccn1)c1cc(OC)ccc1-2
InChIKey: WVMKPRBAQAFCBZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.26, HBA 5, HBD 1, PSA 72.81, QED 0.57
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N)n3n2)cc1
InChIKey: LVCYTCRNJAGCFC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.29, ALogP 2.3, HBA 5, HBD 1, PSA 65.44, QED 0.76
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CCl
InChIKey: GEACTTPEMXZJFB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 207.66, ALogP 2.9, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: VXRNZZQITRRJGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 4.07, HBA 4, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCCC2
InChIKey: SGKYVDBMNZZYFY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.53, ALogP 3.98, HBA 6, HBD 1, PSA 89.57, QED 0.79
Compound (SMILES): CC(/C=C1\SC(=S)N(NC(=O)c2ccccc2C)C1=O)=C\c1ccccc1
InChIKey: VCNPRSNVRDYLPB-COVZNBLNSA-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 394.52, ALogP 4.49, HBA 4, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCc1c(C(=O)O)[nH]c2ccc(Br)cc12
InChIKey: VDWBOEDWXSJGGH-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 268.11, ALogP 3.19, HBA 1, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccc(F)c(C)c3)cs2)n1
InChIKey: KOUHBYHVJLBJNC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 299.37, ALogP 4.7, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccccc1
InChIKey: TYCRYRMAZFGELQ-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 361.43, ALogP 3.55, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCCN1CCOCC1
InChIKey: LPJNRCDQQFNWTI-SDXDJHTJSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 468.04, ALogP 3.16, HBA 6, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: QYHMIQPMEVRZSN-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 283.33, ALogP 3.5, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CCCCc1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: ZIBRCESPLRHTBI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.48, ALogP 4.99, HBA 2, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): CC(C)n1c(S)nnc1CSCc1ccc(Cl)cc1Cl
InChIKey: HOVAMNOLUNEIKI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.32, ALogP 4.89, HBA 5, HBD 1, PSA 30.71, QED 0.78
Compound (SMILES): CCSc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: NOUXOOBGFFRVJY-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 274.32, ALogP 3.04, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)NC1CCCCC1)NC(=O)C2C#N
InChIKey: VEHXFZAAPHNEKX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.63, ALogP 4.4, HBA 5, HBD 2, PSA 105.78, QED 0.67
Compound (SMILES): Fc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1
InChIKey: LHUTUFIEQFAVFB-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.67, ALogP 4.81, HBA 2, HBD 0, PSA 17.3, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(-n2cc(C)cn2)nc1Nc1ccccc1OC
InChIKey: GFTUAQDSTUYQOH-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 353.38, ALogP 2.9, HBA 8, HBD 1, PSA 91.16, QED 0.68
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nc(C)nc4sc(C(=O)O)c(C)c34)n2)cc1
InChIKey: OOICNUJTUPIFBG-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 486.6, ALogP 4.87, HBA 9, HBD 2, PSA 114.3, QED 0.28
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCC2(CC1)OCCO2
InChIKey: HRACSWZKJNFLFC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.32, ALogP 2.22, HBA 5, HBD 1, PSA 69.26, QED 0.82
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1
InChIKey: MGNQIWZUTSRFEY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 451.58, ALogP 4.53, HBA 9, HBD 1, PSA 81.93, QED 0.3
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccco2)c1
InChIKey: FEZDGFGQUNISGF-BQYQJAHWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.26, ALogP 2.94, HBA 3, HBD 1, PSA 51.47, QED 0.84
Compound (SMILES): C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OC
InChIKey: VUVQPXNJHHSJQG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.35, ALogP 3.57, HBA 4, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CCCC4)cc1
InChIKey: YVLYNLNFGUDAAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.49, ALogP 3.23, HBA 7, HBD 2, PSA 103.02, QED 0.5
Compound (SMILES): N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)c1cccs1
InChIKey: RLXHNPXLGYHYLL-UHFFFAOYSA-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 413.51, ALogP 5.52, HBA 6, HBD 2, PSA 82.74, QED 0.42
Compound (SMILES): Cc1cc(NCCC(C)C)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: VLLPFACDDINSOD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.43, ALogP 4.47, HBA 4, HBD 1, PSA 42.22, QED 0.76
Compound (SMILES): COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3)c(O)nc2cc1OC
InChIKey: MKVDPYYJPSFPTG-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 432.5, ALogP 2.53, HBA 7, HBD 2, PSA 109.19, QED 0.53
Compound (SMILES): Cc1c([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)nn1C
InChIKey: VZSKMEDAAGXDAQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.29, ALogP 1.66, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1
InChIKey: YMVCQWCOYDEEDS-KSWJTFLNSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  60657 nM (pChEMBL 4.2170000076293945)
Descriptors: MW 491.34, ALogP 5.11, HBA 3, HBD 3, PSA 95.5, QED 0.32
Compound (SMILES): O=C1N=C(N2CCOCC2)S/C1=C\C=C/c1ccccc1
InChIKey: SUUSMMJBKMAORX-STIUHYITSA-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.38, ALogP 2.55, HBA 4, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c1
InChIKey: ALBYUELQOLSSLA-JXMROGBWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.4, ALogP 3.1, HBA 6, HBD 1, PSA 90.93, QED 0.43
Compound (SMILES): CC(C)C(=O)N1CCC(CNC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)CC1
InChIKey: IQQSCPCAVCUOKU-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.66, ALogP 3.81, HBA 5, HBD 1, PSA 90.03, QED 0.46
Compound (SMILES): Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1
InChIKey: SXPZFHCIUAADLD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.26, ALogP 2.92, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): CN1CCC(N(C)c2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)CC1.Cl
InChIKey: BVOTXYVNLZCPRI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.45, ALogP 3.74, HBA 6, HBD 0, PSA 75.4, QED 0.51