lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)CSCc2nc(-c3cccc(Cl)c3)oc2C)no1
InChIKey: KNVUQVYAWNJWRO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 377.85, ALogP 4.47, HBA 6, HBD 1, PSA 81.16, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1F
InChIKey: YKUNKANQQKJPQQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.31, ALogP 3.87, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCC1CCCN1Cn1cnc2c3cc(OC)ccc3nc-2c1O
InChIKey: SUNFBZOBYNFFHM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.4, ALogP 3.08, HBA 6, HBD 1, PSA 63.41, QED 0.8
Compound (SMILES): CC(=O)Nc1cccc(C(=O)Oc2cccc(C)c2)c1O
InChIKey: TZZRYPJGTMLDMZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.3, ALogP 2.88, HBA 4, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): Cc1cc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1C
InChIKey: CPUDFTXUFNNBOX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.4, ALogP 2.96, HBA 7, HBD 2, PSA 118.77, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)nc1
InChIKey: ZWGJBYAPMBDVPV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.43, ALogP 4.92, HBA 4, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): CC(C)NC(=O)CCCc1cn(C)c2ccccc12
InChIKey: KBGBJGTYOSDAFM-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 258.36, ALogP 3.03, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(CSc2ccccc2)cc1
InChIKey: JDZUSQRPHGPYTI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.43, ALogP 5.14, HBA 4, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc2ccccc2c1
InChIKey: UOIVHAPCLLDNBH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.4, ALogP 3.06, HBA 5, HBD 1, PSA 72.47, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nnc(SCc2ccccc2Cl)o1
InChIKey: XDUOIDVVOINODD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.87, ALogP 4.08, HBA 6, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3ccco3)on2)c(OC)cc1Cl
InChIKey: CWMTUEXMOZWHSH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.74, ALogP 3.86, HBA 6, HBD 1, PSA 86.73, QED 0.75
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2sc(C)c(C)c2c1=O
InChIKey: JMNDDYJEKGENPY-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 416.55, ALogP 3.92, HBA 8, HBD 1, PSA 87.78, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)c(Br)c1
InChIKey: GVNWDKJGPYXCCI-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 363.26, ALogP 4.16, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)N(CCc2c[nH]c3ccc(OC)cc23)C(=O)C1
InChIKey: XDLPFHVTBIHFGE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.37, ALogP 2.4, HBA 4, HBD 1, PSA 71.63, QED 0.86
Compound (SMILES): Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CSC2
InChIKey: HMYWAXWGXYEKJS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.57, ALogP 3.43, HBA 6, HBD 1, PSA 84.3, QED 0.65
Compound (SMILES): CCCN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O
InChIKey: AZCWZALZHANVKN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.39, ALogP 2.76, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCCC1
InChIKey: ZHZDRAIHGLSMGJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.58, ALogP 2.81, HBA 5, HBD 2, PSA 108.72, QED 0.57
Compound (SMILES): Cc1nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2s1
InChIKey: HWZRUJCLQLSMAX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.45, ALogP 4.02, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: HEQCWAOYXAZQRZ-CSKARUKUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 282.26, ALogP 2.47, HBA 4, HBD 2, PSA 111.82, QED 0.39
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cccnc2SC)cc1
InChIKey: AZWUAFUOOWDETE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.37, ALogP 2.85, HBA 6, HBD 0, PSA 65.49, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: FXTAYCDVJNAKHY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 642.68, ALogP 6.29, HBA 7, HBD 2, PSA 110.59, QED 0.22
Compound (SMILES): CN(C)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1)C2=O
InChIKey: AJSXKTMPEQNQES-CVCOPPNTSA-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 321.38, ALogP 3.63, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): C/C=C/c1c(F)c(F)c(Oc2ccc(C(=O)O)cc2)c(F)c1F
InChIKey: JPLMUUCPIHXJTA-NSCUHMNNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.25, ALogP 4.77, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1
InChIKey: FPBXMVVWJINJPA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.38, ALogP 1.9, HBA 6, HBD 1, PSA 89.93, QED 0.74
Compound (SMILES): Cn1c(=O)n(C)c2ncc(Cl)cc21
InChIKey: TYEATTAFFFVPHE-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 197.62, ALogP 0.93, HBA 4, HBD 0, PSA 39.82, QED 0.63
Compound (SMILES): COc1cc(C)c(NC(S)=Nc2ccc(Cl)c(Cl)c2)cc1OC
InChIKey: BRDLQJYNKASWSW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.29, ALogP 5.35, HBA 3, HBD 2, PSA 42.85, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=S)NNC(=O)c1ccco1
InChIKey: LQHGOJVTPOAODN-VMPITWQZSA-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 394.25, ALogP 2.39, HBA 4, HBD 3, PSA 83.37, QED 0.42
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: PUYBITHZOHIIHC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.63, ALogP 5.45, HBA 7, HBD 1, PSA 103.14, QED 0.62
Compound (SMILES): N#CCCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: PISPZUWCQHEGTQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.44, ALogP 4.41, HBA 5, HBD 1, PSA 74.47, QED 0.41
Compound (SMILES): CCC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O
InChIKey: DERCDELOZKOELA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.34, ALogP 0.79, HBA 4, HBD 3, PSA 112.57, QED 0.72
Compound (SMILES): CN(C)c1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: SXJVNQSLQOPVNI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.46, ALogP 4.6, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ncc(Cl)cc1Cl
InChIKey: MFOYESBPXLCNIO-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 408.2, ALogP 2.17, HBA 6, HBD 1, PSA 105.67, QED 0.6
Compound (SMILES): O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2
InChIKey: VSCXKDVIFGSTQX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.4, ALogP 3.4, HBA 5, HBD 2, PSA 89.65, QED 0.61
Compound (SMILES): CSc1nnc2c3cc(F)ccc3n(C)c2n1
InChIKey: DLCNTURLFDERLL-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 5493 nM (pChEMBL 5.260000228881836)
Descriptors: MW 248.29, ALogP 2.38, HBA 5, HBD 0, PSA 43.6, QED 0.62
Compound (SMILES): CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl
InChIKey: GEBFNXVVDBYCHZ-YVMONPNESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.83, ALogP 1.22, HBA 8, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): NC(=O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1
InChIKey: NXTXYUYRMDDUIH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.21, ALogP 4.61, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): Cn1cccc1C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: ZDEYOVCHFKOCAS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.34, ALogP 2.8, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: LYVVIETWFMWMJP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.93, ALogP 2.77, HBA 7, HBD 0, PSA 65.06, QED 0.46
Compound (SMILES): COc1ncnc2c1cnn2-c1ccccc1
InChIKey: LTPDEZYLENJCPU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 226.24, ALogP 1.82, HBA 5, HBD 0, PSA 52.83, QED 0.67
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)Nc1ccccc1F
InChIKey: WKVUKLRAONECPP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.29, ALogP 4.02, HBA 2, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(C2Nc3ccccc3N=C3CC(c4ccc(F)cc4)CC(O)=C32)o1
InChIKey: FCHOKNWZSCXLED-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.41, ALogP 5.96, HBA 6, HBD 2, PSA 100.9, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCCC2)cc1
InChIKey: CJSRHKKCGJFMKE-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 506.7, ALogP 4.81, HBA 7, HBD 1, PSA 67.23, QED 0.26
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCCCCC3)cc12
InChIKey: FXLOSLWGRXYIGX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 4.55, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: FEFNLMIFMCISIM-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 280.27, ALogP 2.39, HBA 7, HBD 0, PSA 104.1, QED 0.63
Compound (SMILES): O=C(NC1CCCCC1)N1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: QRQOCEOUKIXYCR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.89, ALogP 4.44, HBA 2, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): CN(C)C=O.O=C(COc1cccc(Cl)c1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: PDXQLRHCGWLZFB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 567.09
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(F)c3)sc2n1
InChIKey: IBQOHGWFALSCHS-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 331.37, ALogP 2.85, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: UJTIGOHCXSLIBV-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  2180 nM (pChEMBL 5.6620001792907715)
Descriptors: MW 495.52, ALogP 3.87, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccco1
InChIKey: KAMNXJSIJYSCFV-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 266.09, ALogP 3.29, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): O=C(O)CC(C(=O)O)n1nc(-c2ccccc2)cc1-c1ccccc1
InChIKey: CVEDHYGTBVIGBH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.35, ALogP 3.32, HBA 4, HBD 2, PSA 92.42, QED 0.72
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)Cc4ccc(OC)c(OC)c4)ccc3n2)CC1
InChIKey: JTDITLZRBXKAEL-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 448.57, ALogP 3.88, HBA 6, HBD 1, PSA 66.93, QED 0.59
Compound (SMILES): CN1C(=O)/C(=C/NC2CCCCCC2)C(=O)NC1=S
InChIKey: RUDQCSXNQSDGEF-CSKARUKUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.38, ALogP 1.06, HBA 4, HBD 2, PSA 61.44, QED 0.34
Compound (SMILES): COC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1
InChIKey: VTPXPNGZTIHXEP-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 405.46, ALogP 2.8, HBA 8, HBD 1, PSA 111.39, QED 0.47
Compound (SMILES): O=C(CCOc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: WLTALOCIIXLGNM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.91, ALogP 4.55, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: ZXJOTZDOXYHJNL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 419.3, ALogP 3.79, HBA 5, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1C
InChIKey: SNFROMRRGGKYTF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 163.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 330.41, ALogP 2.99, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): CN(C)CCCNc1cc(-c2ccccc2)nc2cc(-c3cccc(F)c3)nn12
InChIKey: DGZNIXGYVXEUIZ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 15080 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.48, ALogP 4.57, HBA 5, HBD 1, PSA 45.46, QED 0.47
Compound (SMILES): CC(C)c1ccc(NC(=S)N(C)CCc2ccccn2)cc1
InChIKey: SLMBOBUURXHRJS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.47, ALogP 4.08, HBA 2, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc2c(c1)OCO2
InChIKey: HCGOQNQKMDKIRS-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 346.34, ALogP 3.17, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2cccc(Cl)c2)on1
InChIKey: MKAVIWZRNUPKTA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Oc1ccccc1-c1cc(C(F)(F)C(F)F)nc(-c2ccccc2)n1
InChIKey: QRDUPZWKIMRACK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.3, ALogP 4.87, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O
InChIKey: FDXCKUNLXKUBME-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 330.3, ALogP 0.91, HBA 8, HBD 1, PSA 120.2, QED 0.54
Compound (SMILES): COc1cc(C(c2sc3nc(C)nn3c2O)N2CC(C)CC(C)C2)cc(OC)c1OC
InChIKey: IAPCCGCKECZCOG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.57, ALogP 3.9, HBA 9, HBD 1, PSA 81.35, QED 0.61
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12
InChIKey: JTRXWCLQFAZHGP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.54, ALogP 3.52, HBA 6, HBD 1, PSA 71.76, QED 0.44
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)cc3c2CCCC3=O)cc1
InChIKey: LEMQANPFHDCCBQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NCc1ccco1
InChIKey: AOVCKGOIOGCBLP-PKHIMPSTSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.48, ALogP 2.21, HBA 6, HBD 2, PSA 110.11, QED 0.65
Compound (SMILES): COc1cc(CNc2ncc(-c3ccc(Cl)cc3)n2C)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: QVXBYSLFYDEYBE-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4588 nM (pChEMBL 5.340000152587891)
Descriptors: MW 387.87, ALogP 4.38, HBA 6, HBD 1, PSA 57.54, QED 0.65
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: JBTDDSJJFDNVCO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.46, ALogP 3.32, HBA 8, HBD 2, PSA 114.19, QED 0.35
Compound (SMILES): CC(Nc1ccccc1)c1cccnc1
InChIKey: HLOSIEUNEDTQHV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 198.27, ALogP 3.25, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)OCc1cn2cc(Cl)ccc2n1
InChIKey: BSWFIUKXQUULRG-QPJJXVBHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.2, ALogP 4.4, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccco1
InChIKey: URIKFYVIDICCEG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.31, ALogP 2.91, HBA 6, HBD 1, PSA 73.59, QED 0.79
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1
InChIKey: CUYSQSQFXBRMKT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 525.6, ALogP 4.77, HBA 9, HBD 1, PSA 104.52, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)c1
InChIKey: KOBRRVCAZDFVSO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  11337 nM (pChEMBL 4.946000099182129)
Descriptors: MW 363.42, ALogP 1.59, HBA 9, HBD 1, PSA 98.48, QED 0.69
Compound (SMILES): Cc1ccc(N2CCCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1
InChIKey: SYUXLHRDEOEQBT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.37, ALogP 1.66, HBA 6, HBD 1, PSA 75.92, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(C)N2C(=C(C#N)[C@@H]1c1ccc(C(=O)OC)cc1)SC[C@@]2(O)C(C)(C)C
InChIKey: LBIQUSKUSUEYSU-YADARESESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.56, ALogP 3.93, HBA 8, HBD 1, PSA 99.86, QED 0.68
Compound (SMILES): CN1CC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2C1=O
InChIKey: TVABQIVFBGKXRG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.42, ALogP 1.81, HBA 4, HBD 1, PSA 72.96, QED 0.9
Compound (SMILES): Cc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1
InChIKey: SFRJKPJFXZQVIA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.33, ALogP 2.57, HBA 4, HBD 3, PSA 92.42, QED 0.59
Compound (SMILES): Cc1nc(C(=N)NOC(=O)c2ccc(Cl)cc2)c(C(F)(F)F)o1
InChIKey: LVRJAAYFABGRLJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.68, ALogP 3.34, HBA 5, HBD 2, PSA 88.21, QED 0.49
Compound (SMILES): O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccc(F)cc4)c(Cl)c1=O)(C3)C2
InChIKey: NLBLMDUCWJJROZ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 54030 nM (pChEMBL 4.269999980926514)
Descriptors: MW 445.92, ALogP 4.42, HBA 5, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIKey: RHDIXELWUIYPIB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.86, ALogP 4.25, HBA 7, HBD 0, PSA 127.8, QED 0.32
Compound (SMILES): CC1CCC2C(=O)N(c3ccc(C(=O)Oc4cccc5cccnc45)cc3)C(=O)C2C1
InChIKey: FRIOBXUBAMOZEG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.46, ALogP 4.38, HBA 5, HBD 0, PSA 76.57, QED 0.36
Compound (SMILES): Cc1ccc2cc3c(NC(=O)CC(C)C)nn(C)c3nc2c1
InChIKey: NJAIEVMLMDSPCB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2
InChIKey: NRPKNEXLHUETPF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.5, ALogP 3.45, HBA 6, HBD 0, PSA 68.96, QED 0.62
Compound (SMILES): CCCCN(C)C(=O)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O
InChIKey: XCRZZQOCHODQDK-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 407.49, ALogP 1.83, HBA 6, HBD 1, PSA 100.04, QED 0.78
Compound (SMILES): COc1ccc(-c2nnc(SC(C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2N)cc1OC
InChIKey: XEMJLSFPVMSMKU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.57, ALogP 4.87, HBA 8, HBD 2, PSA 108.05, QED 0.18
Compound (SMILES): CCCCc1cc(O)c(CCCC)c(O)c1
InChIKey: VUBZUQZZZGGPNX-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 222.33, ALogP 3.78, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N2C(=S)C(c3ccc(F)cc3)=NC23CCN(C)CC3)cc1
InChIKey: HHMUVBXNEVEUBZ-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 395.5, ALogP 3.83, HBA 4, HBD 0, PSA 35.91, QED 0.73
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2F)o1
InChIKey: QZDSXBAYZAFNCM-NTISSMGPSA-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 368.44, ALogP 4.22, HBA 5, HBD 2, PSA 80.73, QED 0.5
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(O)c(-c2ccccc2)c(O)n1
InChIKey: POQANOBOCQGPBG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.44, ALogP 3.07, HBA 8, HBD 3, PSA 121.64, QED 0.32
Compound (SMILES): O=C1CC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccccc1
InChIKey: SABICFKQWDLUMQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 9397.65 nM (pChEMBL 5.03000020980835)
Descriptors: MW 399.47, ALogP 1.33, HBA 5, HBD 0, PSA 78, QED 0.73
Compound (SMILES): O=C(/C=C/NNC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: OSBVZBWFSHTBLY-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.2, ALogP 3.08, HBA 3, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: QDPVAKMAFHOZNR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.42, ALogP 3.53, HBA 3, HBD 1, PSA 54.56, QED 0.78