lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)c2ccc(C3SCC(=O)N3Cc3ccco3)cc2)CC1
InChIKey: QXKXAQVPGCJBHP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.49, ALogP 2.44, HBA 5, HBD 0, PSA 57, QED 0.81
Compound (SMILES): Cc1ccc(CNc2nc3ccccc3n2C)o1
InChIKey: WEMKVXZBYCUZBY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 241.29, ALogP 3.09, HBA 4, HBD 1, PSA 42.99, QED 0.77
Compound (SMILES): CCc1sc(C(=O)NC)cc1Br
InChIKey: DUJGOROKILUNCM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.15, ALogP 2.43, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1cccc(CNC(=O)C(C(=O)NCc2cccc(OC)c2)c2ncc(C(F)(F)F)cc2Cl)c1
InChIKey: XOHYNDHROHINFC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 521.92, ALogP 4.49, HBA 5, HBD 2, PSA 89.55, QED 0.41
Compound (SMILES): Cc1cc2n(n1)C(c1sccc1C)Nc1ccccc1-2
InChIKey: WOKZRZDPQCJVNH-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 281.38, ALogP 4.2, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)cc2)n1
InChIKey: NWTKNIHTZFDZBP-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 447.56, ALogP 2.32, HBA 7, HBD 0, PSA 98.57, QED 0.6
Compound (SMILES): CC1CCN(C(=S)c2ccc(O)cc2)CC1
InChIKey: UKAFKKJTWPITNK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.35, ALogP 2.8, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC(C)=N/N=C(\N)SCc1ccccc1
InChIKey: ZQZSCLVJHVILHH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 13480 nM (pChEMBL 4.869999885559082)
Descriptors: MW 221.33, ALogP 2.63, HBA 3, HBD 1, PSA 50.74, QED 0.48
Compound (SMILES): Cc1ccc(C)c(OC(=O)c2cccnc2Cl)c1C
InChIKey: OJBBNLUTSQVHFK-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 275.74, ALogP 3.88, HBA 3, HBD 0, PSA 39.19, QED 0.47
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2nn(C)c(=S)s2)n1
InChIKey: NYQSPJJAWCBXOO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 8766.96 nM (pChEMBL 5.059999942779541)
Descriptors: MW 327.46, ALogP 2.35, HBA 8, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): CCCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: LRLURLCMZHCHSB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.88, ALogP 3.79, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): Cc1cccc(-n2nc3c(c2NC(=O)c2cc4ccccc4o2)CS(=O)(=O)C3)c1
InChIKey: ODNAZZDQSWUZPC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.45, ALogP 3.61, HBA 6, HBD 1, PSA 94.2, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2nnnn2C(C)C)c1
InChIKey: RVKCVGGFRXIVJL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.41, ALogP 1.94, HBA 7, HBD 2, PSA 101.8, QED 0.78
Compound (SMILES): CCOc1ccc(-c2cc(N)n(S(=O)(=O)c3cccc4nsnc34)n2)cc1
InChIKey: SEYUVKMUSMZXKS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.47, ALogP 2.77, HBA 9, HBD 1, PSA 112.99, QED 0.55
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\c1cccnc1
InChIKey: VWVWQJURZYZUEM-LCYFTJDESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.34, ALogP 3.16, HBA 4, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): O=C(c1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1
InChIKey: PZJJXAWMWWLXRN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.77, ALogP 2.94, HBA 6, HBD 0, PSA 72.62, QED 0.65
Compound (SMILES): CC1CCN(c2ccc(NC(=S)NC(=O)c3ccco3)cc2)CC1
InChIKey: DGIULGMGZWHBSC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.45, ALogP 3.64, HBA 4, HBD 2, PSA 57.51, QED 0.83
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: GLPQYGNMDDBBGK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 5649.8 nM (pChEMBL 5.25)
Descriptors: MW 287.29, ALogP 2.79, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1cccc2c(Nc3ccccc3C)cc(C)nc12.Cl
InChIKey: FGNFLHWWGWFVDQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.36, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): COC(=O)[C@@H](NC(=O)Nc1ccc(OC)cc1)C(C)C
InChIKey: ONRYDJGJUNXTEW-LBPRGKRZSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 280.32, ALogP 2.01, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): COc1cccc(CSc2nc3ccccc3cc2C=O)c1
InChIKey: JJUNZYHVXKDSPW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.39, ALogP 4.35, HBA 4, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc2c(c1)OCCO2
InChIKey: SQQZPDQLKNXJJP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.38, ALogP 2.55, HBA 5, HBD 1, PSA 60.03, QED 0.93
Compound (SMILES): COc1cc(/C=C(\C#N)c2[nH]nc(N)c2C#N)cc(OC)c1O
InChIKey: XNICRALAGDJCBC-YCRREMRBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.3, ALogP 1.65, HBA 7, HBD 3, PSA 140.97, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(NN=C(S)Nc2ccc(F)cc2)cc1
InChIKey: RGLNAJUUZUOOJA-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 306.32, ALogP 3.46, HBA 4, HBD 3, PSA 79.56, QED 0.27
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)cc2)sc2c1CCCC2
InChIKey: FHWYVIJGQZWILE-IFCLKOLQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 490.58, ALogP 4.37, HBA 6, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C
InChIKey: SHJNHIBXDMEPLY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.55, ALogP 4.35, HBA 8, HBD 1, PSA 81.93, QED 0.43
Compound (SMILES): Cn1ncc(C#N)c1NC(=O)c1cc(-c2ccccc2Cl)on1
InChIKey: VUFGTGRPLMNGQK-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 327.73, ALogP 2.85, HBA 6, HBD 1, PSA 96.74, QED 0.8
Compound (SMILES): CC(C)(O)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C
InChIKey: ILQLITDRYFHAGM-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.44, ALogP 4.01, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): O=C(CS(=O)(=O)Cc1ccccc1)Nc1nnc(C(F)(F)F)s1
InChIKey: KUCSFLMHQWPEIC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 365.36, ALogP 2.11, HBA 6, HBD 1, PSA 89.02, QED 0.88
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: WPYHQFCCELQHCZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.47, ALogP 3.97, HBA 8, HBD 0, PSA 83.04, QED 0.32
Compound (SMILES): CC(C)(C)C1CCC(=NNC(=O)C(=O)NCc2ccco2)CC1
InChIKey: CAILFIJKSGLPIU-UYRXBGFRSA-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 319.4, ALogP 2.6, HBA 4, HBD 2, PSA 83.7, QED 0.66
Compound (SMILES): C[S+]([O-])c1ccccc1-c1nc(-c2cccc(Cl)c2)no1
InChIKey: SGZXNMUXPVCCIC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.79, ALogP 3.79, HBA 4, HBD 0, PSA 61.98, QED 0.69
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: HTNJBKDPEMVSKK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.38, ALogP 3.62, HBA 7, HBD 1, PSA 133.2, QED 0.5
Compound (SMILES): OCCSc1nnc(Nc2ccccc2)s1
InChIKey: WVXJMKWHXSHISK-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 253.35, ALogP 2.37, HBA 6, HBD 2, PSA 58.04, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCOCC4)o3)nc2c1
InChIKey: AKPVXTOQBCLSOY-KAMYIIQDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 3.37, HBA 5, HBD 1, PSA 78.08, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc(C(=O)N2CCCCC2)c1C
InChIKey: VKWWKRHNXHIQLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.44, ALogP 3.67, HBA 6, HBD 1, PSA 84.94, QED 0.52
Compound (SMILES): COc1cc(C(=S)N2CCCC2)ccc1OCC(N)=O
InChIKey: KOUNOCNZPYDCGH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.38, ALogP 1.33, HBA 4, HBD 1, PSA 64.79, QED 0.83
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(O)(c2cccnc2)CC1
InChIKey: MPLWLMYFJHRUCH-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 316.79, ALogP 2.86, HBA 3, HBD 1, PSA 53.43, QED 0.93
Compound (SMILES): Cc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)cc1C
InChIKey: FOKIMNXISKFDAT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.48, ALogP 3.68, HBA 3, HBD 3, PSA 88.22, QED 0.37
Compound (SMILES): O=C1CCCC/C1=C/NCc1ccc(F)cc1
InChIKey: TYYYIRBPKNFFHA-BENRWUELSA-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 233.29, ALogP 2.94, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/NC34CN5CN(CN(C5)C3)C4)C2=O)c1
InChIKey: IQHCQDQPEDQEGN-UUASQNMZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.42, ALogP -0.39, HBA 7, HBD 2, PSA 88.23, QED 0.54
Compound (SMILES): CCN(CC)C(=O)C1=C(C)N=C(S)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: FSYBUYCSMCHYPD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.04, ALogP 5.27, HBA 5, HBD 2, PSA 62.52, QED 0.47
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1
InChIKey: JPWDHLSEJYYLAP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.83, ALogP 2.87, HBA 8, HBD 0, PSA 108.86, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c1
InChIKey: AGZBIJSPWBFMJT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.42, ALogP 2.44, HBA 5, HBD 1, PSA 92.78, QED 0.83
Compound (SMILES): Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N
InChIKey: YJPQDUDJUXMNSZ-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 306.39, ALogP 1.33, HBA 5, HBD 2, PSA 86.92, QED 0.82
Compound (SMILES): Cc1nn2c(NCc3cccnc3)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: NBRWOZJPNLEODY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 4.2, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: GEMSDVYZWVGUAM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.41, ALogP 4.22, HBA 5, HBD 0, PSA 86.51, QED 0.34
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: UGXBHFRDAXTDEG-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 376.37, ALogP 3.29, HBA 7, HBD 1, PSA 120.91, QED 0.47
Compound (SMILES): COc1cccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)c1
InChIKey: BQGLGWCJTINBQO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.35, ALogP 2.88, HBA 5, HBD 0, PSA 72.91, QED 0.49
Compound (SMILES): CC(C)COc1ccc(C(=O)OC2CC(C)(C)OCC2CN(C)C)cc1.Cl
InChIKey: IKMPUAYGBBZEAE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 5546 nM (pChEMBL 5.260000228881836)
Descriptors: MW 363.5, ALogP 3.62, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CCCCN(C(=O)c1ccco1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1
InChIKey: OFVLNBHHTWJVHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.49, ALogP 4.27, HBA 8, HBD 0, PSA 86.92, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccccc3)on2)cc1
InChIKey: WHPVSRMCTGJXSY-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 294.31, ALogP 3.6, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2C)c(C)n1-c1cccc(F)c1
InChIKey: WMPQHBDLTZKKCZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.4, ALogP 2.73, HBA 7, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): COc1cccc(CNc2ccc3[nH]c(O)nc3c2)c1OCc1ccc(F)cc1
InChIKey: GXZNOLKGILXESM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.42, ALogP 4.61, HBA 5, HBD 3, PSA 79.4, QED 0.43
Compound (SMILES): COc1cccc(CNc2ccc([N+](=O)[O-])c(NCC(=O)O)n2)c1
InChIKey: HOERROJJRGIXRF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.32, ALogP 2.11, HBA 7, HBD 3, PSA 126.62, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIKey: CPYOZBMQKLEIDF-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 370.88, ALogP 3.11, HBA 4, HBD 2, PSA 89.26, QED 0.76
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(OC)c(OC)c2)no1
InChIKey: UAOQPEANZVBDPV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 278.26, ALogP 1.93, HBA 7, HBD 0, PSA 83.68, QED 0.77
Compound (SMILES): O=C(Nc1cnccn1)c1cccnc1
InChIKey: YQBFNKUDBBOBGF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 200.2, ALogP 1.12, HBA 4, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): COC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
InChIKey: HLUYQROQCBEXPR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.32, ALogP 0.83, HBA 5, HBD 0, PSA 80.75, QED 0.59
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3cccs3)C(=O)N2Nc2ccccc2)cc1
InChIKey: OCWSKBSKQSTJEH-RGEXLXHISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.45, ALogP 4.71, HBA 4, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(N=C(S)N2CCN(c3ccc(O)cc3)CC2)cc1)N1CCOCC1
InChIKey: XFYHKRSAJRBIBU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.6, ALogP 2.15, HBA 6, HBD 2, PSA 85.68, QED 0.41
Compound (SMILES): CSc1ccc(NC(=O)CC(C)=O)cc1
InChIKey: YGYHLZKLMLKXGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 223.3, ALogP 2.33, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): O=C(O)CSCC(=O)Nc1cccc2ccccc12
InChIKey: URZIXIWVASOVSX-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 275.33, ALogP 2.6, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CC1CCN(CCc2nc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2C)CC1
InChIKey: UGRJTJGRCAXPEK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.55, ALogP 3.79, HBA 5, HBD 1, PSA 67.23, QED 0.65
Compound (SMILES): Clc1cc(Br)ccc1NCc1cccnc1
InChIKey: GJHUVARWYLSHFF-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 297.58, ALogP 4.11, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): CC(C)c1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: BCRJWQYTYBTEMJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.86, ALogP 4.78, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIKey: SXEPLOATSJYNLY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.81, ALogP 2.16, HBA 5, HBD 0, PSA 74.07, QED 0.73
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NNC(=S)NC(=O)c1cccs1
InChIKey: INFRPCWWCZSIMD-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 353.86, ALogP 2.28, HBA 4, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): COc1ccc(OCCN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1
InChIKey: PQGPWJOQHQVKAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.41, ALogP 2.85, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): CCN1CCCC1CNC(=O)Cn1cc2c(n1)CCC(C)C2
InChIKey: AHUNEIURFSHPBF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.44, ALogP 1.61, HBA 4, HBD 1, PSA 50.16, QED 0.9
Compound (SMILES): CC(O)CCC(=O)NN=C(S)Nc1ccccc1
InChIKey: IUSMEQDCQNNKNR-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 267.35, ALogP 1.58, HBA 3, HBD 4, PSA 73.72, QED 0.28
Compound (SMILES): CCN1C(=O)N/C(=C/c2ccc(Sc3ccc(C)cc3)o2)C1=O
InChIKey: UIAOLBZDMNMGIC-GXDHUFHOSA-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 328.39, ALogP 3.65, HBA 4, HBD 1, PSA 62.55, QED 0.69
Compound (SMILES): [Na+].[O-][Br+2]([O-])[O-]
InChIKey: XUXNAKZDHHEHPC-UHFFFAOYSA-M
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 128.91, ALogP -2.94, HBA 3, HBD 1, PSA 66.35, QED 0.38
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: WKOHDWMWQGKUOL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.4, ALogP 4.58, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): O=C(O)c1cc(N=Nc2c(O)ccc3ccccc23)cc(C(=O)O)c1
InChIKey: CXQUYNPLPYNRQI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.3, ALogP 4.36, HBA 5, HBD 3, PSA 119.55, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)c2cnn3ccccc23)c(OC)c1OC
InChIKey: SOWFAWPAFCZMPR-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 355.39, ALogP 2.33, HBA 6, HBD 1, PSA 74.09, QED 0.7
Compound (SMILES): CCNC(=O)COC(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1
InChIKey: IXKPYECWMPSXOQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.5, ALogP 2.87, HBA 6, HBD 1, PSA 94.17, QED 0.63
Compound (SMILES): O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccccc1C(F)(F)F
InChIKey: WDUJLGHSCXPWBC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.31, ALogP 2.75, HBA 5, HBD 2, PSA 101.29, QED 0.71
Compound (SMILES): CN(C)C(/C=C/Nc1ccc(O)cc1)=C(C#N)C#N
InChIKey: IZUOBSYLVUVGAG-BQYQJAHWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.29, ALogP 2.18, HBA 5, HBD 2, PSA 83.08, QED 0.49
Compound (SMILES): CC(C)c1ccccc1NC(=O)COc1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: QAPBBMOETSWJHS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.52, ALogP 4.8, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): O=C(Oc1cccc(-n2cnnn2)c1)c1sc2ccccc2c1Cl
InChIKey: XHJDGMSFENJIGC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.79, ALogP 3.75, HBA 7, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): Nc1ccn(-c2ccccc2)c(=O)c1
InChIKey: UIHGAGBMEXCYBJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 186.21, ALogP 1.42, HBA 3, HBD 1, PSA 48.02, QED 0.73
Compound (SMILES): O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)OC1CCCCC1
InChIKey: BCPCNDGNQAGYMC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 10265.55 nM (pChEMBL 4.989999771118164)
Descriptors: MW 376.44, ALogP 2.4, HBA 9, HBD 0, PSA 88.36, QED 0.58
Compound (SMILES): O=C(Nc1cc(-c2nn(CC(=O)N3CCCCC3)c(=O)c3ccccc23)ccc1N1CCOCC1)c1ccc(Cl)cc1
InChIKey: CSJHFQKQFVJCTI-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 586.09, ALogP 4.82, HBA 7, HBD 1, PSA 96.77, QED 0.35
Compound (SMILES): O=C(/C=C/c1cc(Br)ccc1O)c1ccco1
InChIKey: HFQWTDLTLXWXHX-HWKANZROSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 293.12, ALogP 3.64, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc3c4ccccc4c4ccccc4n23)c1
InChIKey: LYGRIPCROHYTCV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.34, ALogP 4.61, HBA 5, HBD 0, PSA 73.33, QED 0.27
Compound (SMILES): C=CCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC(C)(C)C)c1ccccc1
InChIKey: LSCZJKIOKGMEAP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.54, ALogP 3.15, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])NCc1ccco1
InChIKey: ICHBQYGJOGQKOU-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 277.24, ALogP 1.28, HBA 6, HBD 1, PSA 107.5, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)cc1OC
InChIKey: COTJBJUFJRNWLY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.82, ALogP 3.85, HBA 5, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): CCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32.I
InChIKey: IPRQLIQHHNJRSJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.45, ALogP 3.45, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1
InChIKey: JZQMQTRFAOBDHU-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 424.54, ALogP 2.38, HBA 6, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)c2cc(-c3ccccc3O)on2)C1
InChIKey: AHOKGEPMVCQDBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.42, ALogP 4.09, HBA 4, HBD 1, PSA 66.57, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)NCCONC(=O)c2ccc(C)cc2)cc1
InChIKey: XMTZNVIDRYIYKX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.37, ALogP 2.39, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)c1
InChIKey: XFUATOVUHIHQIZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.33, ALogP 6.13, HBA 2, HBD 2, PSA 50.36, QED 0.31