lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(CNc2ncnc3c2ncn3[C@@H]2CCCCO2)c1
InChIKey: HWSODBLPHNBIID-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.82, ALogP 3.7, HBA 8, HBD 1, PSA 108, QED 0.52
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)N1CCCc2ccccc21
InChIKey: JRWGPSOTOGRNFI-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 400.44, ALogP 2.02, HBA 7, HBD 0, PSA 85.91, QED 0.52
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl
InChIKey: KNKBJTOEYFUVNR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.77, ALogP 3.44, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Sc1nnc(-c2cccnc2)n1-c1ccccc1
InChIKey: MXPQWTUKCULYHR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 254.32, ALogP 2.62, HBA 5, HBD 1, PSA 43.6, QED 0.71
Compound (SMILES): N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1c(Cl)cccc1Cl
InChIKey: WGHQQXSBQFWGEQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.33, ALogP 5.21, HBA 4, HBD 0, PSA 47.34, QED 0.67
Compound (SMILES): COc1ccc(-n2c(/C=C/c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIKey: ORXVESIKPBYBMC-NTUHNPAUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.42, ALogP 4.29, HBA 6, HBD 0, PSA 62.58, QED 0.51
Compound (SMILES): Cc1nc(NCCc2ccccc2)sc1C(=O)O
InChIKey: ZQAAQDNDAUTZRE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.33, ALogP 2.8, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CNc1nc(-c2ccc(N(C)C)cc2)nc2ccccc12
InChIKey: ILNMDLROHQLWIV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.36, ALogP 3.4, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: JMBDVVUBXKXCIU-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 227.35, ALogP 3.74, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): COc1ccc(-c2cn3ccc(C)cc3n2)cc1
InChIKey: MJFVSLMOLHCTOE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.29, ALogP 3.32, HBA 3, HBD 0, PSA 26.53, QED 0.68
Compound (SMILES): CC(C)c1cc(C(N)=O)c(NC(=O)C2CCC2)s1
InChIKey: GRUOPFSBBIKLCR-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 266.37, ALogP 2.71, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CC(=O)NCCn1c(SCc2cc(F)ccc2F)nc2ccccc2c1=O
InChIKey: VXIBNEBECUPBDO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.43, ALogP 3.1, HBA 5, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): COc1cc2[nH]c(C(=O)Nc3ccc4c(c3)OCCO4)cc2c(OC)c1OC
InChIKey: PTMAHFKMSJKOIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.39, ALogP 3.22, HBA 6, HBD 2, PSA 91.04, QED 0.7
Compound (SMILES): CCc1ccc2oc(-c3ccc(NC(=O)c4cccc(Cl)c4Cl)cc3)nc2c1
InChIKey: HKIXRKBFDXQKNY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 411.29, ALogP 6.62, HBA 3, HBD 1, PSA 55.13, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(C(=O)NCC3CCCO3)cc2)c2ccccc2c1=O
InChIKey: IXGAAIMIQGJJAI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.42, ALogP 2.51, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): CCOc1ccc(Cn2c(=O)sc3ccccc32)cc1
InChIKey: WYARCHRXYWNBGK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 285.37, ALogP 3.51, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): CCOC(=O)c1c(N)nn(C(=O)CC)c1-c1ccccc1
InChIKey: CDZSUJQRRHVZTQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.32, ALogP 2.36, HBA 6, HBD 1, PSA 87.21, QED 0.87
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCC(C(N)=O)CC3)C2=O)cc1
InChIKey: IRFIEDFDGHQUJP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.37, ALogP 0.52, HBA 5, HBD 1, PSA 92.94, QED 0.81
Compound (SMILES): CCOc1cc(C(=O)Nc2ccncc2)cc(OCC)c1OCC
InChIKey: GXIMCHSTAALXFQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.38, ALogP 3.53, HBA 5, HBD 1, PSA 69.68, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Oc2ccc3oc(=O)sc3c2)cc1
InChIKey: LMGTUKMBKKPTGE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.31, ALogP 3.08, HBA 6, HBD 0, PSA 65.74, QED 0.55
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCCO2
InChIKey: LFKQTLKKQVAJOF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.37, ALogP 2.47, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)n(C)c2=O)CC1
InChIKey: AMIIAFMBQVUJJN-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 435.48, ALogP 1.21, HBA 8, HBD 0, PSA 89.67, QED 0.61
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Oc1cccc(O)c1
InChIKey: QZGUUQDJYIHSRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.2, ALogP 1.83, HBA 6, HBD 1, PSA 90.42, QED 0.65
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1)C(C)C
InChIKey: QEQTXRCGXVDXDG-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.51, ALogP 1.42, HBA 6, HBD 1, PSA 102.01, QED 0.68
Compound (SMILES): Oc1ccc2ccccc2c1Br
InChIKey: FQJZPYXGPYJJIH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.07, ALogP 3.31, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): C=CCn1c(CCC(=O)O)ccc1-c1ccccc1
InChIKey: OAUVLDKVNVYBAI-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 255.32, ALogP 3.36, HBA 2, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3cc(C)c(C)cc3C)s2)cc1
InChIKey: QMSSPFXBZRXLGO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.6, ALogP 4.57, HBA 5, HBD 1, PSA 68.29, QED 0.6
Compound (SMILES): O=C(c1cc[n+]([O-])cc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1Cl
InChIKey: NXCFDEABUNVVHZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 403.87, ALogP 4.24, HBA 2, HBD 1, PSA 63.04, QED 0.4
Compound (SMILES): CSc1nc(Oc2ccc3ccccc3c2)c2ccccc2n1
InChIKey: BMDYGFPZFHNCRU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.4, ALogP 5.3, HBA 4, HBD 0, PSA 35.01, QED 0.38
Compound (SMILES): O=Cc1c(N2CCOCC2)nc2ccccn2c1=O
InChIKey: NWYVTRPHYSYEFE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.26, ALogP 0.34, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1cccc(Br)c1
InChIKey: LAHRUNJIORHELV-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 434.29, ALogP 3.97, HBA 5, HBD 1, PSA 79.98, QED 0.53
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccncc1
InChIKey: KMQARZNRIRWNGD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.4, ALogP 2.39, HBA 8, HBD 1, PSA 98.73, QED 0.69
Compound (SMILES): C=CCN=C(S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: TYSAOLYDEDWIBU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.49, ALogP 1.77, HBA 3, HBD 1, PSA 52.98, QED 0.39
Compound (SMILES): COc1nn(-c2ccccc2)c(=O)c(Cl)c1Cl
InChIKey: DMXHASBZHCCQSD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 9892 nM (pChEMBL 5)
Descriptors: MW 271.1, ALogP 2.55, HBA 4, HBD 0, PSA 44.12, QED 0.84
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: FPYOCDCVLMFZKN-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 439.58, ALogP 2.93, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCO)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: OISDIVFUZWLMMG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.38, ALogP 0.41, HBA 7, HBD 2, PSA 122.01, QED 0.42
Compound (SMILES): C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-FTUNRGFVSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CCOC(=O)C(=O)C1(C(=O)OCC)Oc2cc(OC)cc(OC)c2C(=O)C1c1ccccc1
InChIKey: IPMRJRMWTMGXAM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 456.45, ALogP 2.5, HBA 9, HBD 0, PSA 114.43, QED 0.34
Compound (SMILES): C=CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S
InChIKey: GAEPNTBTWQYNRN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.51, ALogP 3.64, HBA 6, HBD 0, PSA 41.37, QED 0.46
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC
InChIKey: KIUGISHAFNWHJH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.52, ALogP 4.33, HBA 7, HBD 1, PSA 88.96, QED 0.51
Compound (SMILES): CC(C#N)CCC#N
InChIKey: FPPLREPCQJZDAQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 108.14, ALogP 1.45, HBA 2, HBD 0, PSA 47.58, QED 0.54
Compound (SMILES): CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: ONWXNHPOAGOMTG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.48, ALogP 3.57, HBA 5, HBD 1, PSA 104.22, QED 0.45
Compound (SMILES): CCn1ncc(CN2CCN(C(=O)Nc3ccccc3C(=O)OC)CC2)c1C
InChIKey: DDAPFCDOCILUNS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 2.35, HBA 6, HBD 1, PSA 79.7, QED 0.8
Compound (SMILES): COCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: DHJSUWMQASRWPV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 319.8, ALogP 2.14, HBA 6, HBD 1, PSA 81.18, QED 0.91
Compound (SMILES): O=C(N/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1ccco1
InChIKey: RLPWQRBWANQTMU-SFQUDFHCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.8, ALogP 4.74, HBA 3, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): NNC(=O)Cn1c(-c2ccccc2)cc2ccccc21
InChIKey: KXBIDWBCDFFOMU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.32, ALogP 2.3, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): COc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3C3CCCCC3)c(O)nc2c1
InChIKey: JWLTXKASOAYFAT-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 448.53, ALogP 4.24, HBA 9, HBD 1, PSA 102.33, QED 0.43
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1ccc(Cl)cc1)oc1ccccc12
InChIKey: ZPSPETYQSWTWIV-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 20690.93 nM (pChEMBL 4.679999828338623)
Descriptors: MW 397.88, ALogP 5.98, HBA 4, HBD 1, PSA 51.47, QED 0.42
Compound (SMILES): CN1C(=O)C(=Cc2cn(CC#N)c3ccccc23)C(=O)N(C)C1=O
InChIKey: SUARZUOPOCWFDG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.32, ALogP 1.6, HBA 5, HBD 0, PSA 86.41, QED 0.62
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: UHOZYKDOJGCFCY-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 378.84, ALogP 2.72, HBA 4, HBD 2, PSA 95.16, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1.O=CO
InChIKey: PZXWFLSCCVGPAH-GEUPQXMHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 375.47, ALogP 0.19, HBA 5, HBD 3, PSA 103.43, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)c(OC)c1
InChIKey: OVSCHFKPPGOHOH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.42, ALogP 4.36, HBA 4, HBD 1, PSA 52.49, QED 0.74
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: LHUOLVDDERDQNF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.42, ALogP 4.16, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCCN(C)C)CC2
InChIKey: YADBDSGDOVCGPY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.44, ALogP 2.98, HBA 5, HBD 0, PSA 47.57, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCC2CCCO2)oc2ccccc12
InChIKey: RMDOQYCEKHBIFA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.31, ALogP 2.65, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCN1CCOCC1
InChIKey: LXDDYZVOQJIOOY-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 = 997.6 nM (pChEMBL 6)
Descriptors: MW 514.6, ALogP 2.5, HBA 10, HBD 0, PSA 102.45, QED 0.36
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccco2)n1
InChIKey: LXMXWPFLDNAFGV-AATRIKPKSA-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 306.34, ALogP 2.49, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2NCc2ccccc2)n(C)c(=O)n3C)cc1OC
InChIKey: RCFMAKGAVNOGPN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 482.56, ALogP 3.31, HBA 8, HBD 2, PSA 103.59, QED 0.4
Compound (SMILES): Cc1ccc(OCc2nnc(S)n2N)cc1C
InChIKey: ZIJJGGQWLOJEJS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 250.33, ALogP 1.48, HBA 6, HBD 2, PSA 65.96, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cc1
InChIKey: OFSVZKIZAVJBES-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.27, ALogP 3.36, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O
InChIKey: UJSHBYQGQRPVNO-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 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): CSc1ccccc1NC(=O)CSCc1ccccc1Br
InChIKey: VLEAEADRPYCRJH-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 382.35, ALogP 5.04, HBA 3, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)C1CCCO1
InChIKey: UDPMCFFEIVFKLF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.82, ALogP 3.5, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CCc1ccc(N2C(=O)c3sc4nnc(C)c(=O)n4c3C2=O)cc1
InChIKey: QNFGFJQLGPBPJR-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 340.36, ALogP 1.82, HBA 7, HBD 0, PSA 84.64, QED 0.66
Compound (SMILES): CO[C@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C
InChIKey: COAUJPDHYWWRKU-XSNPACBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 533.69, ALogP 3.7, HBA 8, HBD 1, PSA 100.16, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)C5C6C=CC(C6)C5C4=O)c3)CC2)c1C
InChIKey: ABGKZMLRHLADIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.56, ALogP 3.58, HBA 4, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): COc1ccc2nc3sc(C(=O)Nc4cc(Cl)c(OC)cc4OC)cc3cc2c1
InChIKey: YBEKASRGCHTNIQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.9, ALogP 5.38, HBA 6, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): Cc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
InChIKey: ODTSUZRODNCQKC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 4.54, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: ZISMUQSCXJLOFD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.49, ALogP 4, HBA 6, HBD 2, PSA 107.2, QED 0.51
Compound (SMILES): COc1ccccc1CN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: PZKXJIPRRSDVFT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.6, ALogP 4.2, HBA 5, HBD 2, PSA 52.99, QED 0.36
Compound (SMILES): Nc1ccc2c(c1)N1CCN=C1S2
InChIKey: HJCGGAYYNMECPO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of His-tagged recombinant human IDO1 expressed in Escherichia coli using tryptophan as substrate by HPLC analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 191.26, ALogP 1.55, HBA 4, HBD 1, PSA 41.62, QED 0.63
Compound (SMILES): COCCNS(=O)(=O)c1ccc(SC)cc1
InChIKey: YXGGHQKMLLMXSR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.37, ALogP 1.33, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: GHUUDADWBWAGIY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 381.46, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): COC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1C
InChIKey: SLPBSOXAJPCYPF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.8, ALogP 4.02, HBA 5, HBD 0, PSA 31.23, QED 0.62
Compound (SMILES): COc1ccc(OC)c(-c2nc3ccccc3nc2-c2ccccc2)c1
InChIKey: VDQIONNGXRXRQK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.4, ALogP 4.98, HBA 4, HBD 0, PSA 44.24, QED 0.52
Compound (SMILES): CCc1ccc2occ(CC(=O)Nc3sc4c(c3C(=O)OC)CCC4)c2c1
InChIKey: DQHIRPAGRXTBEP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.47, ALogP 4.51, HBA 5, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1C
InChIKey: WAHLJRAEIUYDJH-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 395.53, ALogP 1.18, HBA 5, HBD 0, PSA 70.16, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2
InChIKey: KMUZETXBCAOLCI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.34, ALogP 1.61, HBA 6, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: CPRXTXUPKNDIQQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.37, ALogP 5.01, HBA 3, HBD 2, PSA 42.85, QED 0.45
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1cc(-c2ccccc2)ncn1
InChIKey: PONVHOHYVCOZKQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.88, ALogP 4.84, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): CC(C)CC(C(=O)NC(C)(C)C)N(CC1CCCO1)C(=O)c1snc(C(N)=O)c1N
InChIKey: GXOAYZPJQNCWMT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.58, ALogP 1.77, HBA 7, HBD 3, PSA 140.64, QED 0.56
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O
InChIKey: HOTFASLBBFTCBD-AWEZNQCLSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.8, ALogP 0.61, HBA 6, HBD 2, PSA 119.95, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)c(Cl)c1
InChIKey: DACOWPQTBNSSGQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.83, ALogP 3.03, HBA 5, HBD 2, PSA 101.34, QED 0.42
Compound (SMILES): N#Cc1cccc(NC(=O)C2CCN(c3nc(-c4ccc(Cl)cc4)no3)CC2)c1
InChIKey: UWXGISHNOFQUKT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.86, ALogP 4.12, HBA 6, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Nc1[nH]c(N=NC(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: ZMWMPDHFCULOGS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.73, ALogP 4.33, HBA 3, HBD 2, PSA 83.6, QED 0.69
Compound (SMILES): COCC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: LDTGCYGZKXQZTL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.3, ALogP 2.3, HBA 6, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): Cc1cc(N=NC(=O)c2ccccc2)ccc1O
InChIKey: JRWPIHHRIVVVNI-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 240.26, ALogP 3.62, HBA 3, HBD 1, PSA 62.02, QED 0.81
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)cc1O
InChIKey: DSLMUSVXQPOEGD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 232.24, ALogP 1.75, HBA 5, HBD 1, PSA 64.35, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(F)cc1
InChIKey: KLJQLIOHRAIZSS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.34, ALogP 4.82, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1
InChIKey: GVRUGRAJXOGZCD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.88, ALogP 5.53, HBA 5, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): CCN(CC)CCC(c1ccc(N(C)C)cc1)c1c(O)cc(OC)cc1OC
InChIKey: YISIWGOCRXXZLD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.54, ALogP 4.34, HBA 5, HBD 1, PSA 45.17, QED 0.66
Compound (SMILES): O=C(COC(=O)c1cccs1)NCCN1C(=O)CSC1=O
InChIKey: JJTPTMDAKKOPOW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.37, ALogP 0.72, HBA 7, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: KUPKFQKOXTUNOB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 3.36, HBA 5, HBD 1, PSA 77.1, QED 0.64