lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12
InChIKey: QTPSHRRCLZNSRO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.38, ALogP 3.82, HBA 6, HBD 1, PSA 77.75, QED 0.7
Compound (SMILES): Cc1nc(NCCc2ccccc2F)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: KKHUOFVHGUYCDB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.32, ALogP 3.27, HBA 5, HBD 1, PSA 91.85, QED 0.68
Compound (SMILES): O=C(c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)N1CCCCC1CCO
InChIKey: SHYBUXNAMRMJIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.89, ALogP 4.45, HBA 4, HBD 1, PSA 66.57, QED 0.69
Compound (SMILES): CN1/C(=C\C(=S)NC(=O)c2cccc(Br)c2)C(C)(C)c2ccccc21
InChIKey: MUMLSDFKZUFAHR-ATVHPVEESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.36, ALogP 4.82, HBA 3, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): COc1cc(C(=O)NC(=S)N2CCCCCC2)cc(OC)c1OC
InChIKey: YESSBBCWHQBYPF-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.46, ALogP 2.6, HBA 5, HBD 1, PSA 60.03, QED 0.84
Compound (SMILES): CC(NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC2CCC1C2
InChIKey: OVEWVTVJIZIPJT-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 478.61, ALogP 2.12, HBA 6, HBD 1, PSA 102.01, QED 0.55
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: YCPHKZWSXWBFHG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.87, ALogP 5.27, HBA 6, HBD 1, PSA 85.32, QED 0.42
Compound (SMILES): CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CCCCC2)n1N
InChIKey: BGVRTAKJQFUKCP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.54, ALogP 3.02, HBA 10, HBD 2, PSA 132.84, QED 0.42
Compound (SMILES): Clc1ccc(C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1Cl.[Cl-]
InChIKey: NENVGOWHFZGSDB-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.27, ALogP 4.74, HBA 1, HBD 0, PSA 8.81, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=C(/C#N)C(=O)NCc3cccnc3)o2)cc1
InChIKey: PBEFZLQNDJVAGI-WQRHYEAKSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.46, ALogP 2.46, HBA 6, HBD 3, PSA 137.12, QED 0.29
Compound (SMILES): CC12CCC(C(=O)Nc3nc4ccc(Br)cc4s3)(OC1=O)C2(C)C
InChIKey: QQURBCRUQJKBCE-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 409.31, ALogP 4.12, HBA 5, HBD 1, PSA 68.29, QED 0.76
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O
InChIKey: HROWBFHZWORDOJ-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 354.82, ALogP 3.46, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): CCC(=O)Nc1nnc(-c2cccs2)s1
InChIKey: DACDPYKAARAPCU-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 239.32, ALogP 2.62, HBA 5, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C(/C#N)C(=O)NCc3ccco3)ccc21
InChIKey: XGOOVWWYYPNKSZ-JYRVWZFOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.35, ALogP 1.69, HBA 6, HBD 1, PSA 92.96, QED 0.58
Compound (SMILES): O=C(Cn1cc(SCc2ccccc2Cl)c2ccccc21)N1CCOCC1
InChIKey: NCODIKWUMBCUGV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.93, ALogP 4.45, HBA 4, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccc(F)c1)c1cc2ccccc2o1
InChIKey: RICGUXKBLIVMDV-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.47, ALogP 3.48, HBA 6, HBD 1, PSA 83.22, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc2nc3c(cc2c1)CCS3
InChIKey: COVHNSGOCVENSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.33, ALogP 3.06, HBA 4, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): COc1ccc(Sc2nnc(Cc3ccccc3)c3ccccc23)cc1
InChIKey: UAYVYCGOVFMUNW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.47, ALogP 5.38, HBA 4, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): CC1(C)CNC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: AGBPAAIJQBXSJG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.38, ALogP 1.29, HBA 5, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): c1coc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
InChIKey: VZRYKLKCXHAEOC-UHFFFAOYSA-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 323.34, ALogP 2.24, HBA 9, HBD 0, PSA 86.93, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(OC(F)F)c(Cl)c1
InChIKey: WWIUVYHLGYRCQS-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 380.61, ALogP 5.43, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1nn(C)c(C(=O)Nc2ccn(Cc3ccccc3F)n2)c1[N+](=O)[O-]
InChIKey: OZHXMMWFUHRLEK-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 358.33, ALogP 2.27, HBA 7, HBD 1, PSA 107.88, QED 0.56
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F
InChIKey: WYBIRJUZRYSNLK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 443.5, ALogP 5.29, HBA 5, HBD 1, PSA 67.75, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)nc(N)c2C#N)o1
InChIKey: ZCILYLXLNUWDKO-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.31, ALogP 3.77, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC2c2ccc(N)cc2)cc1
InChIKey: KCJYQYRMWMIIPG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.47, ALogP 2.71, HBA 5, HBD 1, PSA 72.63, QED 0.86
Compound (SMILES): Cc1sc2nc(SCCN(C)C)n(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1
InChIKey: WIQVPSDSSXAQHC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using a CXCR5 receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159, AID540334]
Measurement: IC50 = 21895 nM (pChEMBL 4.659999847412109)
Descriptors: MW 439.58, ALogP 5.22, HBA 6, HBD 0, PSA 38.13, QED 0.31
Compound (SMILES): OC(c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1
InChIKey: YCZVRTZSJGYAHI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.72, ALogP 3.47, HBA 4, HBD 1, PSA 59.15, QED 0.8
Compound (SMILES): Cn1c(SCC(=O)NCc2ccco2)nnc1-c1cccs1
InChIKey: JJLHCBSQTPFVHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 334.43, ALogP 2.55, HBA 7, HBD 1, PSA 72.95, QED 0.7
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIKey: OSXPKBHSHSXNCH-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1732 nM (pChEMBL 5.760000228881836)
Descriptors: MW 338.41, ALogP 1.65, HBA 5, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): O=C(NC1CCCCC1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2
InChIKey: IBWIAURIUIWEEK-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.57, ALogP 2.58, HBA 8, HBD 2, PSA 106.43, QED 0.67
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZQFQIIJDURBJSQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.44, ALogP 0.8, HBA 8, HBD 2, PSA 111.01, QED 0.58
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIKey: JZHRAYBDRZJKMJ-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 470.55, ALogP 1.38, HBA 5, HBD 3, PSA 120.6, QED 0.45
Compound (SMILES): O=C(COc1ccc(Br)cc1)c1ccc2c(c1)CCCC2
InChIKey: SSDAUIWKLIUZDW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 345.24, ALogP 4.59, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CCCOc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1
InChIKey: WVAHEPZRTLCPMI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.46, ALogP 3.77, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): COn1c(-c2ccccc2)nc2ccc(Cl)cc21
InChIKey: USVCHZHSFHTEBE-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 258.71, ALogP 3.42, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: DDWOEYMOEDHDFN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 285.3, ALogP 2.72, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(Oc1ccc2ccccc2c1Cl)N1CCCC1
InChIKey: NOAMCZXEXCJACJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.74, ALogP 4.09, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): N#Cc1c(O)nc(N2CCOCC2)nc1-c1ccccc1
InChIKey: LDHMMBYVDLVAHY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 1.56, HBA 6, HBD 1, PSA 82.27, QED 0.9
Compound (SMILES): CCCN(Cc1ccc(N(C)C)cc1)CC1CC1
InChIKey: KQFMXAMPXFPZGH-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 246.4, ALogP 3.37, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccn(Cc3cccc(F)c3)c2=O)cc1
InChIKey: RDVCJHOODLQFBF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1239 nM (pChEMBL 5.909999847412109)
Descriptors: MW 414.5, ALogP 4.13, HBA 4, HBD 1, PSA 68.17, QED 0.68
Compound (SMILES): COc1cccc(Oc2ccc(N/C=C/C(=O)C(C)(C)C)cc2)c1
InChIKey: MUFLENFFAQVIHF-OUKQBFOZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 5.03, HBA 4, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCC(=O)N1CCN(c2cc(N3CCN(C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: NDZFCCMKWOPQPB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.44, ALogP 1.54, HBA 6, HBD 0, PSA 73.17, QED 0.58
Compound (SMILES): COc1ccc2sc(/C=C/c3ccccc3O)[n+](C)c2c1.[I-]
InChIKey: SLUXVZOMMUJTGZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.39, ALogP 3.61, HBA 3, HBD 1, PSA 33.34, QED 0.75
Compound (SMILES): S=C(NC1CCCCC1)N1CCOCCOCCN(C(=S)NC2CCCCC2)CCOCCOCC1
InChIKey: SSXVQELOCGLQHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 544.83, ALogP 3.08, HBA 6, HBD 2, PSA 67.46, QED 0.51
Compound (SMILES): CCOc1ccc(Oc2ccc(Cl)cc2N)cc1.Cl
InChIKey: HXCLIYFJEYDTHC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.72, ALogP 4.11, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(=C(C#N)C(=O)Nc2cc(OC)ccc2OC)CC1
InChIKey: CBCZHEMYEAIYMC-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 373.41, ALogP 2.71, HBA 6, HBD 1, PSA 100.89, QED 0.63
Compound (SMILES): COc1ccc(CCNCCN2CCOCC2)cc1.Cl
InChIKey: CENQUSRIDRNBEH-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  77110 nM (pChEMBL 4.11299991607666)
Descriptors: MW 264.37, ALogP 1.16, HBA 4, HBD 1, PSA 33.73, QED 0.75
Compound (SMILES): COC(=O)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: OSHGWUPMAJHROP-GXDHUFHOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 264.28, ALogP 2.93, HBA 4, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: YYWXPSKNXWFWGG-DHZHZOJOSA-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 449.32, ALogP 4.39, HBA 6, HBD 2, PSA 101.05, QED 0.41
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: AGJQRADZAKYVCI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 246.27, ALogP 1.7, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1
InChIKey: QFGJRYXCULDYHZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 438.64, ALogP 3.47, HBA 5, HBD 1, PSA 38.82, QED 0.67
Compound (SMILES): C=CCN1CCN(C(c2ccc(Cl)cc2)c2nnnn2CCc2ccc(OC)c(OC)c2)CC1.Cl
InChIKey: QANQSGRWFMOGLL-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 483.02, ALogP 3.48, HBA 8, HBD 0, PSA 68.54, QED 0.41
Compound (SMILES): COCCN(C(S)=Nc1ccccc1OC)C(C)c1cccs1
InChIKey: SPIOSGVWCNNJNF-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 350.51, ALogP 4.38, HBA 4, HBD 1, PSA 34.06, QED 0.46
Compound (SMILES): O=C(NCC(=O)N1CCCCC1)c1ccc(Cl)cc1Cl
InChIKey: BJFUTKFMYGTTTC-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 315.2, ALogP 2.74, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COc1cccc(C2(O)CC(C(F)(F)F)=NN2C(=O)c2ccccn2)c1
InChIKey: QYCSXSJTSDEPJV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.31, ALogP 2.7, HBA 5, HBD 1, PSA 75.02, QED 0.91
Compound (SMILES): O=C(Cn1nc(-c2cccc(Cl)c2)ccc1=O)Nc1cccnc1
InChIKey: UXGCEMTZEKORMG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.77, ALogP 2.6, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccc(F)cc2)on1
InChIKey: YPRQFUXOOOPXQQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.26, ALogP 3, HBA 4, HBD 1, PSA 68.27, QED 0.8
Compound (SMILES): Cn1cc(P(=O)(N2CCOCC2)N2CCOCC2)cc1P(=S)(N1CCOCC1)N1CCOCC1
InChIKey: CFHWAVVAKZUYKT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 533.57, ALogP 0.11, HBA 7, HBD 0, PSA 71.88, QED 0.47
Compound (SMILES): CCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: WYIZIWZPPYZBLL-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 350.49, ALogP 4.88, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): Cc1ccc(C(NC(=O)C2CCCCC2)c2c(O)ccc3ccccc23)cc1
InChIKey: AOJYUCODXLAKOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.5, ALogP 5.64, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1cccs1
InChIKey: UTGDASUVEMUUHM-GEVAWUEVSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.54, ALogP 2.6, HBA 10, HBD 1, PSA 138.55, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)n2)cc1
InChIKey: GCSCHXVWTFDIHV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 361.4, ALogP 3.9, HBA 4, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: UGFVMHUEBKYJGS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.86, ALogP 2.63, HBA 6, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1N
InChIKey: KAMKKCJGLDNCJJ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 316.75, ALogP 2.81, HBA 6, HBD 1, PSA 82.51, QED 0.75
Compound (SMILES): COc1ccc(N/C=C\C(=O)c2ccc(C)cc2)cc1OC
InChIKey: GULHGOXCEHVUAJ-KHPPLWFESA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.35, ALogP 3.82, HBA 4, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): COc1cccc2cc(C(=O)N3CCC(C)CC3)c(=O)oc12
InChIKey: AKKDFYOAHOQFEY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.34, ALogP 2.67, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): CN1C(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2C1=O
InChIKey: JUZLIWDPFXWGPN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.4, ALogP 1.71, HBA 5, HBD 1, PSA 100.62, QED 0.81
Compound (SMILES): CC(C)(C)CC(=O)NC(=S)N1CCCCCC1
InChIKey: NRTWFHFDOAYOEX-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 256.41, ALogP 2.7, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): COc1ccc2nc(NC(=O)CCN3C(S)=NC(C)(C)CC3C)sc2c1
InChIKey: HNGJZLKYBWGVDC-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 392.55, ALogP 3.79, HBA 6, HBD 2, PSA 66.82, QED 0.76
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1C(C(=O)O)Cc3c([nH]c4ccccc34)C21
InChIKey: NNRWDPOHSYYGEI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.38, ALogP 2.74, HBA 4, HBD 2, PSA 91.86, QED 0.73
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1
InChIKey: ACXDNSCTSQYLOT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 374.44, ALogP 0.55, HBA 6, HBD 2, PSA 96.43, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: PXCPARRRVHBMBK-ZZXKWVIFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.29, ALogP 2.61, HBA 7, HBD 1, PSA 128.27, QED 0.51
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccco1
InChIKey: OCKMFZJZKPBHCT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.3, ALogP 3.48, HBA 6, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: JFXWLALJPWZJCI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 457.49, ALogP 2.46, HBA 6, HBD 1, PSA 101.47, QED 0.41
Compound (SMILES): CN(C)CC1CCCCC1OC(=O)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NKTVEIOKRCFGBI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 354.83, ALogP 3.45, HBA 5, HBD 0, PSA 72.68, QED 0.44
Compound (SMILES): O=C(O)c1cccc(N2C(=O)Nc3ccccc3N2O)c1
InChIKey: ZFVPLQSWNLVBLR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.26, ALogP 2.55, HBA 4, HBD 3, PSA 93.11, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)sc2c1CCCCC2
InChIKey: QRWOOMCLYWAOIS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 553.71, ALogP 5.31, HBA 9, HBD 2, PSA 111.13, QED 0.16
Compound (SMILES): CCN(CC)CCCN(C(=O)c1cccs1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: QUFMFZUZPVSFQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.61, ALogP 5.26, HBA 6, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: YBJAQPIASAVAMW-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 446.46, ALogP 4.96, HBA 6, HBD 2, PSA 99.03, QED 0.42
Compound (SMILES): Cc1ccccc1N1CCN(c2ncnc3scc(-c4cccs4)c23)CC1
InChIKey: CMRSDHKZYDKAIV-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 392.55, ALogP 5.05, HBA 6, HBD 0, PSA 32.26, QED 0.49
Compound (SMILES): Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)s1
InChIKey: NTGPNIXTAVHXIS-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 419.45, ALogP 2.71, HBA 8, HBD 2, PSA 93.37, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: VPIDANAIZIMNGX-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 323.42, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): CCNc1cc(S(=O)(=O)C(F)(F)F)ccc1N
InChIKey: VTEXVGQDUYFTHA-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 268.26, ALogP 1.99, HBA 4, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(F)cc3)CC2)cc1
InChIKey: WWUGBQSNYFLPOV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 421.49, ALogP 2.17, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): COc1cc(OC)c(NC(=O)C(=O)CC(=O)c2ccc(C)cc2C)cc1Cl
InChIKey: HYPHNEHHMWFDNJ-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 389.84, ALogP 3.75, HBA 5, HBD 1, PSA 81.7, QED 0.44
Compound (SMILES): CCC1CCCCN1P(=O)(c1ccc(C)o1)C(C)(C)C
InChIKey: CVPWJVZGSQODKP-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 297.38, ALogP 4.55, HBA 2, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1
InChIKey: CGIRIMAQFCOUKP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.64, ALogP 3.3, HBA 7, HBD 1, PSA 111.18, QED 0.51
Compound (SMILES): CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)CC1C
InChIKey: KYZWYEXQADLPRB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.38, ALogP 2.49, HBA 5, HBD 0, PSA 91.14, QED 0.65
Compound (SMILES): CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CNOCc1ccccc1
InChIKey: LLBPKAIWBYHSTJ-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 398.49, ALogP 3.92, HBA 7, HBD 1, PSA 76.05, QED 0.2
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccccc1-c1ccccc1
InChIKey: UMICIAPPSYCWIK-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 317.39, ALogP 4.68, HBA 2, HBD 1, PSA 38.33, QED 0.74