lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3ccc(C)o3)cs2)n1
InChIKey: MFAUHZWOUUSUNW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.39, ALogP 3.77, HBA 5, HBD 0, PSA 43.85, QED 0.73
Compound (SMILES): Cc1cccc(-n2cnc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)c1
InChIKey: DUTNQEVLPMRTHE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.43, ALogP 4.23, HBA 7, HBD 0, PSA 78.74, QED 0.44
Compound (SMILES): Nc1c(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c2ccccc12
InChIKey: IFGCOSAMEBUJDO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.23, ALogP 5.05, HBA 3, HBD 3, PSA 66.48, QED 0.42
Compound (SMILES): Cc1ccc(-n2nnnc2C(Cl)c2nnnn2-c2ccc(C)cc2)cc1
InChIKey: GXXXXLWZIMUACS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.82, ALogP 2.58, HBA 8, HBD 0, PSA 87.2, QED 0.52
Compound (SMILES): O=C(NCc1cccnc1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIKey: MPZXBKMWZYOGLD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.72, ALogP 3.22, HBA 4, HBD 2, PSA 72.48, QED 0.87
Compound (SMILES): Clc1c(CSc2nc3ccccc3o2)nc2ccccn12
InChIKey: KJHWKDQUKVWXNT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 315.79, ALogP 4.42, HBA 5, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): COC(=O)C(Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1)N1Cc2ccccc2C1=O
InChIKey: TTYVGDSSJWSNPR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.89, ALogP 4.3, HBA 5, HBD 0, PSA 72.91, QED 0.41
Compound (SMILES): CCCCOc1cc(C)nc(NCc2ccccc2)n1
InChIKey: LHIDFIJRJVRMKH-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 271.36, ALogP 3.58, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1
InChIKey: RJWKJYQENJAAAJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 492.63, ALogP 4.42, HBA 6, HBD 2, PSA 91.4, QED 0.4
Compound (SMILES): O=C(NN/C=C1\C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)C1COc2ccccc2O1
InChIKey: OMSUOGHKOWWGHU-LGMDPLHJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 475.89, ALogP 3.33, HBA 6, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): Cc1cc2c(N=O)c(NO)ccc2[nH]1
InChIKey: QPGFATCROJQOLS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 191.19, ALogP 2.68, HBA 4, HBD 3, PSA 77.48, QED 0.5
Compound (SMILES): O=C(CC(Nc1ccc(F)cc1)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIKey: FZDXETVJGDDOCJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 411.45, ALogP 4.37, HBA 6, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): OCCNc1c2ccccc2nc2ccccc12
InChIKey: FGDNLOYCZDEEQP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 238.29, ALogP 2.79, HBA 3, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cc(C)ccc2C)o1
InChIKey: UXGKJDDHNRKIMU-PBHICJAKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.56, ALogP 4.27, HBA 7, HBD 1, PSA 111.39, QED 0.69
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccoc3)ncn2)c1
InChIKey: ULRGIOOICJQYLZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.32, ALogP 3.66, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): CCOC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2
InChIKey: CZZUEQUIRYSDOP-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 483.55, ALogP 2.67, HBA 10, HBD 0, PSA 92.12, QED 0.29
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4ccco4)CC3)ccc21
InChIKey: LGAKMXJVXYINAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.48, ALogP 4.37, HBA 4, HBD 0, PSA 41.62, QED 0.52
Compound (SMILES): Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)n1C
InChIKey: AFOUUUKRDLZLOC-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 458.54, ALogP 5.33, HBA 7, HBD 1, PSA 82.18, QED 0.33
Compound (SMILES): Cc1ccc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cn2c1
InChIKey: KANXUDIONBSTAY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.4, ALogP 2.56, HBA 4, HBD 0, PSA 54.68, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: SHVMSYDTOYCGDZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.42, ALogP 2.3, HBA 5, HBD 0, PSA 59.38, QED 0.74
Compound (SMILES): Cc1ccc(Cc2cnc(N)s2)o1
InChIKey: PLGBERAULUHQJB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 194.26, ALogP 2.22, HBA 4, HBD 1, PSA 52.05, QED 0.8
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccoc4)n3)c2c1
InChIKey: BUIPJAXBVPYADU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 3.88, HBA 5, HBD 2, PSA 75.97, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIKey: DFVYHLSGGPKYEL-QPJJXVBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 415.8, ALogP 5.04, HBA 4, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1OC
InChIKey: SPHBJUZJORINDQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.35, ALogP 3.98, HBA 6, HBD 1, PSA 80.31, QED 0.72
Compound (SMILES): Cc1cc(O)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)c1C#N
InChIKey: LVAKNKPEHFLBQK-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 342.46, ALogP 3.84, HBA 5, HBD 1, PSA 73.98, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: XQTWWQCHTYENDU-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 375.38, ALogP 3.3, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): Cc1cccc(N=Nc2ccc(O)c3ncccc23)c1
InChIKey: SNNMVOFTYZSZJF-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 263.3, ALogP 4.66, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): Cc1cc(/C=C2\Cc3ccccc3C2=O)c(C)n1-c1ccccc1
InChIKey: CHHFIFGOWAXRHN-XMHGGMMESA-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 313.4, ALogP 4.92, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): COc1cc(/C=C2\SC(c3ccccc3)=NC2=O)cc(Cl)c1O
InChIKey: BTIAAMWQYVYEFI-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.81, ALogP 4.12, HBA 4, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): O=C(/C=C/Sc1ccccc1)c1ccc(Cl)cc1
InChIKey: KCFBJWDCLGKMSZ-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.77, ALogP 4.83, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)c2cnc3cc4c(cc3c2S(=O)(=O)c2ccccc2)OCCO4)cc1
InChIKey: OJBZUEUAQQWDJV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.5, ALogP 4.38, HBA 6, HBD 0, PSA 82.56, QED 0.43
Compound (SMILES): CCCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1
InChIKey: XKSZUJVLXLFQJO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.45, ALogP 2.63, HBA 7, HBD 0, PSA 74.3, QED 0.6
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
InChIKey: KGZUHYIHYBDNLC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.4, ALogP 3.1, HBA 5, HBD 2, PSA 93.28, QED 0.56
Compound (SMILES): CC(NC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)(C)C
InChIKey: JWUACHIPJWCTHH-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 340.83, ALogP 4.63, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: INGPGMNGYHDWKP-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 404.5, ALogP 1.85, HBA 8, HBD 0, PSA 97.36, QED 0.7
Compound (SMILES): O=C(NC1CC1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: NMEUISSPDVDMBJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.34, ALogP 3.2, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: YFHMEHGGLJWWGN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.44, ALogP 4.38, HBA 3, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CCOc1ccc(OCC(=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: ZMTCZJOHCRHWEN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.33, ALogP 3.16, HBA 6, HBD 1, PSA 85.97, QED 0.69
Compound (SMILES): Cn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n3ccccc3nc21
InChIKey: KOILERLDQNKZTC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.38, ALogP 1.2, HBA 7, HBD 1, PSA 86.22, QED 0.55
Compound (SMILES): CCN(CCN(C)C)C(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O
InChIKey: ZYDBIQZHYSKTRC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.49, ALogP 1.89, HBA 6, HBD 2, PSA 89.95, QED 0.59
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccs4)o3)c2C)cc1
InChIKey: JLYSXIINKUKSSB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 425.54, ALogP 5.19, HBA 8, HBD 0, PSA 70.15, QED 0.3
Compound (SMILES): CC1CC(C)CN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)C1
InChIKey: VPBKLTLIXOEQMP-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 409.6, ALogP 4.05, HBA 6, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): COc1ccc2ccccc2c1C(=O)/C=C\c1ccoc1
InChIKey: WJRRCQTXSDOXSG-VURMDHGXSA-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 278.31, ALogP 4.34, HBA 3, HBD 0, PSA 39.44, QED 0.53
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C
InChIKey: SMXDYHNHMSPPHN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.57, ALogP 4.37, HBA 8, HBD 1, PSA 87.26, QED 0.37
Compound (SMILES): COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: DSKYCKXZSYCMMV-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 425.49, ALogP 1.38, HBA 8, HBD 2, PSA 110.71, QED 0.44
Compound (SMILES): O=C(CNCCC1=CCCCC1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: PUOCBXUILBATHC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.53, ALogP 4.49, HBA 3, HBD 2, PSA 44.37, QED 0.56
Compound (SMILES): CN1/C(=C\C(=O)COc2ccc3c(c2)OCO3)C(C)(C)c2ccccc21
InChIKey: LDQQTSNLIWMABB-JMIUGGIZSA-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 351.4, ALogP 3.67, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccccn1
InChIKey: NFJNQFKILZZSOM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.36, ALogP 3.32, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CC1CCN(c2oc(-c3ccccc3F)nc2C#N)CC1
InChIKey: HKTQMNIBQUGQPC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.32, ALogP 3.59, HBA 4, HBD 0, PSA 53.06, QED 0.85
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/c1ccc2c(c1)CCN2CCCCl
InChIKey: OZVJFSDUSSGCSJ-RVDMUPIBSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.91, ALogP 2.47, HBA 4, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): COc1cccc(CNCCc2c[nH]c3ccccc23)c1OCc1ccccc1F.Cl
InChIKey: AHNBHSMPUWGIFO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.49, ALogP 5.23, HBA 3, HBD 2, PSA 46.28, QED 0.38
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OFLJDKFQDPUHJG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.77, ALogP 3.43, HBA 4, HBD 1, PSA 54.6, QED 0.92
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc3nc(C)cc(C)n3n2)c1
InChIKey: VCUDGAYSKNHUEP-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 308.34, ALogP 2.8, HBA 5, HBD 1, PSA 76.36, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)c3cccs3)nc2C1
InChIKey: RPDVHHLKHNIXSL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.41, ALogP 3.61, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CCc1cc2c(CN3CCN(C)CC3)cc(=O)oc2cc1O
InChIKey: SNTXEDZIOQLSFR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 47720 nM (pChEMBL 4.320000171661377)
Descriptors: MW 302.37, ALogP 1.81, HBA 5, HBD 1, PSA 56.92, QED 0.88
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCCCC1)c(O)c1ccccc12
InChIKey: IAQKXFGPYLIQMT-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 = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.53, ALogP 5.75, HBA 6, HBD 1, PSA 75.8, QED 0.4
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@@H](O)c1ccccc1
InChIKey: UYNCFCUHRNOSCN-GMAHTHKFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 3.68, HBA 4, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1noc2c1CCC2
InChIKey: QSAGGPOKIXHHSD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 13532 nM (pChEMBL 4.869999885559082)
Descriptors: MW 286.29, ALogP 2.2, HBA 5, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): COc1ccccc1Nc1nnc(SCC2CCCCO2)s1
InChIKey: CYMXWYNXVNFQKH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.47, ALogP 3.95, HBA 7, HBD 1, PSA 56.27, QED 0.81
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2cccc(Cl)c2)cc1
InChIKey: WZPVBLAQLFFXTN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 576.9 nM (pChEMBL 6.239999771118164)
Descriptors: MW 449.38, ALogP 5.11, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(C2CC2)nc1O
InChIKey: ZCDZVNUZVPVCST-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.17, ALogP 2.56, HBA 3, HBD 1, PSA 56.91, QED 0.8
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1Cl
InChIKey: FOFKDQFUZFHQOP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.29, ALogP 4.59, HBA 5, HBD 0, PSA 51.66, QED 0.46
Compound (SMILES): Cc1cc(N2CCCCCC2)nc(-c2ccccc2O)n1
InChIKey: TVANRJKBTQJSBO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.38, ALogP 3.54, HBA 4, HBD 1, PSA 49.25, QED 0.92
Compound (SMILES): CCSS(=O)(=O)c1cccc2cccnc12
InChIKey: ZYWHWUSZBOXLPP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 253.35, ALogP 2.68, HBA 4, HBD 0, PSA 47.03, QED 0.79
Compound (SMILES): O=C(c1ccc(F)cc1)n1c(=S)nc2ccccn21
InChIKey: QHWTXVDIQMMFTD-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 273.29, ALogP 2.69, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)c2c[nH]nc2-c2cc(Cl)ccc2O)cc1
InChIKey: JEMOKNWRGGZHTL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.76, ALogP 3.98, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CCCCCCCCCCOC(=O)Cn1c(COc2cccc(OC)c2)[n+](C)c2ccccc21.[Cl-]
InChIKey: POMRPOHQRZDQEB-UHFFFAOYSA-M
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 = 4322 nM (pChEMBL 5.360000133514404)
Descriptors: MW 467.63, ALogP 5.74, HBA 5, HBD 0, PSA 53.57, QED 0.16
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(OC)c2OC)c1=O
InChIKey: BXRBGOJTQNIZTB-JXMROGBWSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  7998 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 404.26, ALogP 3.76, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): O=C(C#Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: JODIUOIVYGKAJH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(C(=O)N(C)C)cc3)nc3ccccc23)c(OC)c1
InChIKey: LATAUOIADSTLRG-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.52, ALogP 4.63, HBA 6, HBD 1, PSA 76.58, QED 0.45
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)Cc1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: LATFRYJUSOEPIV-DEDYPNTBSA-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 393.53, ALogP 5.4, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2cccc(Br)c2)C2=C(O)c3ccccc3C2=N1
InChIKey: WDJHPOCKXSTVQW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.23, ALogP 4.83, HBA 4, HBD 1, PSA 75.73, QED 0.58
Compound (SMILES): COc1ccccc1C1CC(c2ccco2)=NN1c1ccccc1
InChIKey: ZTGYFLKXXLDVSR-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 318.38, ALogP 4.64, HBA 4, HBD 0, PSA 37.97, QED 0.7
Compound (SMILES): CCn1ccnc1C[C@@H]1COc2ccccc2O1
InChIKey: UXABARREKCJULM-LLVKDONJSA-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 244.29, ALogP 2.29, HBA 4, HBD 0, PSA 36.28, QED 0.83
Compound (SMILES): COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(F)cc2)nc1C
InChIKey: LIYCQLSOUOZORW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.45, ALogP 4.06, HBA 8, HBD 1, PSA 109.94, QED 0.46
Compound (SMILES): Cc1cc(OC(=O)CCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3
InChIKey: GGNNFBHVKLYMSL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.43, ALogP 3.41, HBA 6, HBD 1, PSA 94.84, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1
InChIKey: REMLTJGOONPABB-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 487, ALogP 2.6, HBA 7, HBD 1, PSA 126.4, QED 0.62
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: NQBINQNEBDVFFF-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 445.57, ALogP 2.67, HBA 7, HBD 0, PSA 71.85, QED 0.62
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc3ccccc3c2)c2ccccc21
InChIKey: ZNIBIJIBEXSCNO-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): Cl.OC(COc1ccc(Cl)c2ccccc12)CN1CCN(c2ccccn2)CC1
InChIKey: SDYQGLNNNCMIMO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.91, ALogP 3.45, HBA 5, HBD 1, PSA 48.83, QED 0.69
Compound (SMILES): COc1ccc(C2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1OC
InChIKey: HTAQOIIMDZRODK-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 498.58, ALogP 4.15, HBA 8, HBD 1, PSA 81.83, QED 0.38
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3ccc(C)o3)cs2)n1
InChIKey: MFAUHZWOUUSUNW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.39, ALogP 3.77, HBA 5, HBD 0, PSA 43.85, QED 0.73
Compound (SMILES): Cc1cccc(-n2cnc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)c1
InChIKey: DUTNQEVLPMRTHE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.43, ALogP 4.23, HBA 7, HBD 0, PSA 78.74, QED 0.44
Compound (SMILES): Nc1c(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c2ccccc12
InChIKey: IFGCOSAMEBUJDO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.23, ALogP 5.05, HBA 3, HBD 3, PSA 66.48, QED 0.42
Compound (SMILES): Cc1ccc(-n2nnnc2C(Cl)c2nnnn2-c2ccc(C)cc2)cc1
InChIKey: GXXXXLWZIMUACS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C000
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP1 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2071, AID2092]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.82, ALogP 2.58, HBA 8, HBD 0, PSA 87.2, QED 0.52
Compound (SMILES): O=C(NCc1cccnc1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIKey: MPZXBKMWZYOGLD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.72, ALogP 3.22, HBA 4, HBD 2, PSA 72.48, QED 0.87
Compound (SMILES): Clc1c(CSc2nc3ccccc3o2)nc2ccccn12
InChIKey: KJHWKDQUKVWXNT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.79, ALogP 4.42, HBA 5, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): COC(=O)C(Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1)N1Cc2ccccc2C1=O
InChIKey: TTYVGDSSJWSNPR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.89, ALogP 4.3, HBA 5, HBD 0, PSA 72.91, QED 0.41
Compound (SMILES): CCCCOc1cc(C)nc(NCc2ccccc2)n1
InChIKey: LHIDFIJRJVRMKH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.36, ALogP 3.58, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1
InChIKey: RJWKJYQENJAAAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.63, ALogP 4.42, HBA 6, HBD 2, PSA 91.4, QED 0.4
Compound (SMILES): O=C(NN/C=C1\C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)C1COc2ccccc2O1
InChIKey: OMSUOGHKOWWGHU-LGMDPLHJSA-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 475.89, ALogP 3.33, HBA 6, HBD 2, PSA 96.97, QED 0.34