lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1nnc(S)s1
InChIKey: KVHHIDWBDMEORU-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  59390 nM (pChEMBL 4.22599983215332)
Descriptors: MW 308.34, ALogP 1.37, HBA 8, HBD 2, PSA 90.02, QED 0.56
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cc(=O)n(C)c(=O)n2C)o1
InChIKey: ISGFWZFWXJRSSK-VOTSOKGWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 289.29, ALogP 0.64, HBA 6, HBD 1, PSA 86.24, QED 0.84
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nccn3C)cc2s1
InChIKey: NVZRRLSPURDPFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.63, ALogP 3.72, HBA 8, HBD 1, PSA 80.12, QED 0.5
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCCc3ccccc3)ccc21
InChIKey: IONOPGBSFYELOB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.47, ALogP 2.07, HBA 7, HBD 1, PSA 107.61, QED 0.42
Compound (SMILES): N#Cc1cc(Sc2ccccn2)c(Sc2ccccn2)cc1C#N
InChIKey: UUGSCYUTQYOBLN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.44, ALogP 4.52, HBA 6, HBD 0, PSA 73.36, QED 0.69
Compound (SMILES): Nc1ncnc(Sc2ccccc2)c1[N+](=O)[O-]
InChIKey: PDLJHTDPXHISGM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.27, ALogP 2.12, HBA 6, HBD 1, PSA 94.94, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(-c3cc(C)ccc3O)[nH]n2)cc1
InChIKey: FAXASVFSGHQOHP-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 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.33, ALogP 3.77, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1C[S+]([O-])CC(=O)NCc1ccccc1Cl
InChIKey: PXSYIRBLPXVXBL-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 437.35, ALogP 4.52, HBA 4, HBD 1, PSA 78.19, QED 0.55
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)/C=C/c1ccccc1
InChIKey: LNZVIVRBCLFATO-OUKQBFOZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.47, ALogP 3, HBA 5, HBD 3, PSA 96.26, QED 0.35
Compound (SMILES): COCCNC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12
InChIKey: NVDCGPPGTRBGFX-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 361.41, ALogP 2.53, HBA 6, HBD 2, PSA 95.06, QED 0.53
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: VADGAZPQDHWQEJ-GHRIWEEISA-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 392.46, ALogP 4.08, HBA 5, HBD 1, PSA 88.42, QED 0.45
Compound (SMILES): C=CCn1c(N)c(C(=O)NCc2ccco2)sc1=S
InChIKey: HCUWAEMBWDLZKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.39, ALogP 2.57, HBA 6, HBD 2, PSA 73.19, QED 0.66
Compound (SMILES): Cc1nc2ccc(NC(=O)N3CCC(c4ccccc4)C3)cc2nc1C
InChIKey: VGTARPZBAFJEQZ-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 346.43, ALogP 4.27, HBA 3, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): CCN(CC)c1nc2cc(C)ccc2cc1/C=C(\C#N)C(N)=O
InChIKey: SYPLOYPHKMSNCI-XNTDXEJSSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.39, ALogP 2.78, HBA 4, HBD 1, PSA 83.01, QED 0.68
Compound (SMILES): Cc1nnc(NC(=O)CCSCCC(=O)Nc2nnc(C)s2)s1
InChIKey: ZIOICQBHIPCYRE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.5, ALogP 2.1, HBA 9, HBD 2, PSA 109.76, QED 0.68
Compound (SMILES): CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(Br)cc1)OCO2
InChIKey: BWGMEWKKWLXFIP-SREVYHEPSA-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 428.25, ALogP 3.44, HBA 8, HBD 1, PSA 91.16, QED 0.62
Compound (SMILES): O=C(COc1cccc(NC(=O)c2cccs2)c1)c1ccc(F)cc1
InChIKey: VUEYKLVICVCHLX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.39, ALogP 4.4, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: IWAOBMPPLHJLIZ-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 359.81, ALogP 2.81, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccccc2)o1
InChIKey: VHBRXKCJXOAWAN-LLVKDONJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.43, ALogP 2.63, HBA 7, HBD 1, PSA 111.39, QED 0.86
Compound (SMILES): CSCCO/C(O)=C1/Sc2cc(C)ccc2N=C1C
InChIKey: KIANRGSUBPOBEP-BUHFOSPRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.43, ALogP 4.3, HBA 5, HBD 1, PSA 41.82, QED 0.66
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(F)cccc2s1.Cl
InChIKey: COEONYUVMMISRL-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 411.55, ALogP 4.91, HBA 4, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): CC1CCC(NC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: PACSGUZEUIBJGV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.32, ALogP 2.72, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ccccc1C(=O)O
InChIKey: KYQFOMVDZXASCA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.37, ALogP 3.42, HBA 6, HBD 1, PSA 90.65, QED 0.67
Compound (SMILES): COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: CYZXCZJHZQDDGM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.38, ALogP 1.4, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1Cl)ON=C1c2ccccc2-c2ccccc21
InChIKey: DGSQEQHGUOETTH-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 348.79, ALogP 5.32, HBA 3, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(CC3CCCO3)C2=O)c(OC)c1
InChIKey: IAHWWXFUQYOXKT-ZSOIEALJSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.42, ALogP 1.94, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2nc(O)c3ccccc3n2)C2CCCC2)c1
InChIKey: SUJQLRSDTLZSLQ-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.46, ALogP 4.62, HBA 4, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(NC(=O)/C=C/c2cnn(CC)c2C)c(C(=O)OCC)c1C
InChIKey: FPKOOTRNDWTUTF-MDZDMXLPSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.5, ALogP 3.59, HBA 8, HBD 1, PSA 99.52, QED 0.52
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)CSc3n[nH]c(N)n3)c2C)cc1
InChIKey: SXQULVZEPHERQM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.44, ALogP 3.08, HBA 6, HBD 2, PSA 89.59, QED 0.55
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cnc(Nc3ccccc3OC)c3ccccc23)c1
InChIKey: SJCXZLSZJHPQFI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.48, ALogP 5.26, HBA 6, HBD 2, PSA 81.71, QED 0.42
Compound (SMILES): COc1ccc(Nc2nc(CC(C)=O)ns2)cc1
InChIKey: YIHLTXYEKJGNAU-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 263.32, ALogP 2.42, HBA 6, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): COc1ccc(-c2nnc(N(C)C(=O)c3ccno3)s2)cc1
InChIKey: GUNGLZWNHJWYEN-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 316.34, ALogP 2.48, HBA 7, HBD 0, PSA 81.35, QED 0.74
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: LAYLXGGTNSMQEK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.31, ALogP 3.01, HBA 4, HBD 1, PSA 72.3, QED 0.88
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)c(C(=O)O)c(=O)c2c1
InChIKey: FQLCJTVZCZHMIT-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 280.28, ALogP 3.47, HBA 3, HBD 1, PSA 67.51, QED 0.78
Compound (SMILES): Clc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)o2)cc1
InChIKey: VITWJAPOGUOEBK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.99, ALogP 6.05, HBA 8, HBD 0, PSA 69.63, QED 0.27
Compound (SMILES): CC(=O)c1cc(F)c(N2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1C
InChIKey: XKJGSBYZMSIBNJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): Nc1nc(-c2ccco2)c(-c2ccco2)s1
InChIKey: QEWXZBHBTDAGQC-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 232.26, ALogP 3.25, HBA 5, HBD 1, PSA 65.19, QED 0.74
Compound (SMILES): Cc1csc2ncc(C(=O)Nc3ccc4c(c3)OCCO4)c(=O)n12
InChIKey: IATNOHDXNTYYTM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.36, ALogP 2.09, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)C3=COCCO3)nc12
InChIKey: UIESNPQKVWNDLX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as potentiation of acetylcholine-mediated calcium mobilization incubated for 144 secs prior to acetylcholine addition by Fluo-4-AM staining
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 306.34, ALogP 2.44, HBA 6, HBD 1, PSA 69.68, QED 0.94
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)CC1
InChIKey: UEQSRFKBWLOPFU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.79, ALogP 1.25, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CCCc3ccccc3)CC2)cc1
InChIKey: UFBWNOBZZJWKCU-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 488.59, ALogP 2.39, HBA 8, HBD 1, PSA 88.39, QED 0.41
Compound (SMILES): Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: KKLZCNMVZQZMPF-UAKAABGRSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.91, ALogP 3.08, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: FBUAXCTURSXZIJ-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 311.35, ALogP 3.01, HBA 6, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3ccccc3F)cs2)CC1
InChIKey: FSATXKWIXKHYQV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 449.56, ALogP 3.45, HBA 7, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2ccc(C(=O)OC)cc2)cc1
InChIKey: LXSNVSUZSLWFCC-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 462.46, ALogP 3.95, HBA 8, HBD 1, PSA 119.17, QED 0.41
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: WKOWNEBAMSJGTK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.46, ALogP 2.19, HBA 4, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): N#Cc1nc(-c2ccccc2F)oc1NC1CCCCC1
InChIKey: NMURNNBFJXKEDD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.32, ALogP 4.1, HBA 4, HBD 1, PSA 61.85, QED 0.92
Compound (SMILES): Cc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccccc1
InChIKey: JZQOEGKHCXONAV-ZROIWOOFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.38, ALogP 3.02, HBA 4, HBD 1, PSA 60.38, QED 0.87
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1c1ccccc1
InChIKey: VMSBAFGJLFXYGF-QINSGFPZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.4, ALogP 3.36, HBA 6, HBD 0, PSA 62.99, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)c1nnsc1[S+]([O-])c1ccc(Cl)cc1
InChIKey: WILVTSRBYJQXPP-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 363.85, ALogP 3.61, HBA 5, HBD 1, PSA 77.94, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)CCC2CCCN(C(=O)CCC(F)(F)F)C2)o1
InChIKey: GPPISBUBKRXKRB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.4, ALogP 3.57, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1
InChIKey: QNDRVOUAQMGWNS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.47, ALogP 2.36, HBA 7, HBD 0, PSA 65.06, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(C)nc4ccccc4c3o2)CC1
InChIKey: HALJFHTXBFOFAW-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 381.43, ALogP 3.64, HBA 5, HBD 1, PSA 84.67, QED 0.75
Compound (SMILES): COc1ccccc1OCC(O)Cn1nc(C)cc1C
InChIKey: DAFVUWFWMRCOAC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.34, ALogP 1.95, HBA 5, HBD 1, PSA 56.51, QED 0.88
Compound (SMILES): O=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: OKIKEBZNSQVXEJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.91, ALogP 3.75, HBA 6, HBD 0, PSA 66.69, QED 0.44
Compound (SMILES): O=C(COC(=O)c1cccnc1)c1ccc(Cl)c(Cl)c1
InChIKey: FITOTGUWSAAHHL-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 310.14, ALogP 3.43, HBA 4, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1cccnc1
InChIKey: FNMUQXAXWHYNQS-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 399.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.36, ALogP 3.33, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc3ccccc3o2)c1
InChIKey: USBDPVWBGBNIEH-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 401.88, ALogP 4.56, HBA 4, HBD 3, PSA 83.37, QED 0.56
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIKey: BEPDBSCNEPGNBE-RVDMUPIBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 375.39, ALogP 3.37, HBA 6, HBD 1, PSA 108.08, QED 0.43
Compound (SMILES): CN1/C(=C/C2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)C(C)(C)c2ccccc21
InChIKey: JXRMRWYQQYIQGI-XDHOZWIPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.43, ALogP 3.79, HBA 5, HBD 0, PSA 83.76, QED 0.45
Compound (SMILES): FC(F)Sc1ccc(NC2=NN=C(c3ccc4c(c3)OCCO4)CS2)cc1
InChIKey: VESXKZVVGJIGJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.47, ALogP 4.69, HBA 7, HBD 1, PSA 55.21, QED 0.75
Compound (SMILES): CC1CCCC(N=C(S)Nc2cccc(S(=O)(=O)N(C)C)c2)C1C
InChIKey: QJYUYRKWNRGDRB-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 369.56, ALogP 3.46, HBA 3, HBD 2, PSA 61.77, QED 0.49
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1
InChIKey: YJOGCPFPWBFJHJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.81, ALogP 3.17, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccc(Cl)cc2)C1
InChIKey: WXGVUXIMTOUZLU-ZRDIBKRKSA-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 466.99, ALogP 2.89, HBA 6, HBD 1, PSA 95.75, QED 0.67
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(OC)cc3)nnc12
InChIKey: OAJGZIFYDFVGCP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.5, ALogP 3.63, HBA 8, HBD 0, PSA 70.65, QED 0.33
Compound (SMILES): Cc1nn(C)c(C)c1CNC(=O)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F
InChIKey: FKBPOGVJNZOGIZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.92, ALogP 4.54, HBA 7, HBD 2, PSA 76.77, QED 0.58
Compound (SMILES): c1ccc(C2CC(c3cccs3)=NN2c2ccccc2)cc1
InChIKey: JMYRRXROZQWBCB-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 304.42, ALogP 5.1, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccc(Cl)cc1
InChIKey: ZQQWVUWHBYAWPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.72, ALogP 1.99, HBA 5, HBD 2, PSA 109.03, QED 0.84
Compound (SMILES): C#CCOC(=O)c1ccccc1C(=O)n1nnc2ccccc21
InChIKey: CSUAPNQISCNOJK-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 305.29, ALogP 1.91, HBA 6, HBD 0, PSA 74.08, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(CN2CCN(c3ccccc3)CC2)c(O)c2ncccc12
InChIKey: RWSKCMWORGMGJE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 364.41, ALogP 3.17, HBA 6, HBD 1, PSA 82.74, QED 0.57
Compound (SMILES): Cc1nc2cc3[nH]c(C(F)(F)F)nc3cc2[nH]1
InChIKey: JAEVGTNIGRKNBP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.19, ALogP 2.77, HBA 2, HBD 2, PSA 57.36, QED 0.63
Compound (SMILES): CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NC1CCCCC1
InChIKey: PWZIXUNKILABAG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 3, PSA 100.44, QED 0.59
Compound (SMILES): CCc1ccc(S(=O)(=O)N=C(S)NC2CCCCC2)cc1
InChIKey: SQGQCQSJFMXUCB-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 326.49, ALogP 3.15, HBA 2, HBD 2, PSA 58.53, QED 0.51
Compound (SMILES): Cl.OCCN1CCN(CC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: TWDBGSIVCCMHNH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.59, ALogP 2.5, HBA 5, HBD 2, PSA 56.17, QED 0.68
Compound (SMILES): Cc1c(NC(=O)Oc2ccccc2)sc(=S)n1C
InChIKey: DASFDTYINDCTLX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 280.37, ALogP 3.74, HBA 5, HBD 1, PSA 43.26, QED 0.85
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1
InChIKey: NWGYQTVHIXHPJH-LDADJPATSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.81, ALogP 3.93, HBA 4, HBD 2, PSA 91.64, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1
InChIKey: PBXYGMKBGMKPOV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.4, ALogP 3.32, HBA 7, HBD 1, PSA 102.95, QED 0.57
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(-c2ccco2)on1
InChIKey: OQJLQOMBLZXXMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.39, ALogP 4.05, HBA 6, HBD 1, PSA 86.09, QED 0.58
Compound (SMILES): COc1ccc(NCc2ccccc2[N+](=O)[O-])cc1OC
InChIKey: CBZWVALEYKDIKA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.3, ALogP 3.22, HBA 5, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nc(C)cc(O)n3)n2)cc1
InChIKey: RRRYPJNSMOUEOE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.48, ALogP 3.65, HBA 7, HBD 2, PSA 88, QED 0.52
Compound (SMILES): Oc1nc2ccccc2n1CCC1CCCCC1
InChIKey: PEQBWSMHCRJRLQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 244.34, ALogP 3.71, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): Cc1cc(C)n(-c2nc(NCCN(C)C)c3c4c(sc3n2)CCCC4)n1
InChIKey: RXWNYEHHUIONND-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 15440 nM (pChEMBL 4.809999942779541)
Descriptors: MW 370.53, ALogP 3.35, HBA 7, HBD 1, PSA 58.87, QED 0.75
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: QGQSMBLIORNJDN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.39, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nc(C)cs2)c(=O)n(C)c1=O
InChIKey: AGDOASTUAHAFPL-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.46, ALogP 1.28, HBA 9, HBD 1, PSA 99.98, QED 0.62
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1
InChIKey: VEBQWOYTHCITLV-FWPHUCDGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.35, ALogP 3.06, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: WTIURLIPNRJVDD-HAHDFKILSA-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 487.51, ALogP 5, HBA 5, HBD 3, PSA 138.64, QED 0.24
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)N3CCCc4ccccc43)nc2c1C
InChIKey: GEHPNJDRNCZNOW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.51, ALogP 4.79, HBA 4, HBD 0, PSA 56.99, QED 0.61
Compound (SMILES): Fc1ccc(C2c3cccn3CCN2C(S)=Nc2cccc(F)c2)cc1
InChIKey: RZMUQZUNXIVQIV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.44, ALogP 4.79, HBA 2, HBD 1, PSA 20.53, QED 0.39
Compound (SMILES): Cc1cc(N2CCN(C/C=C/c3ccccc3)CC2)n2ncnc2n1
InChIKey: HOSVWVPVFAXOIL-VMPITWQZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.43, ALogP 2.27, HBA 6, HBD 0, PSA 49.56, QED 0.73
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(CN1CCCC1)c1ccccc1
InChIKey: HXKNLFRSCIHHAD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 313.83, ALogP 4.4, HBA 2, HBD 0, PSA 20.31, QED 0.76