lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(N=C(S)N=Nc2c(O)[nH]c3ccc(Br)cc23)c(=O)n(-c2ccccc2)n1C
InChIKey: DDTXLWWUZXVHQN-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 485.37, ALogP 5.14, HBA 6, HBD 3, PSA 100.03, QED 0.16
Compound (SMILES): CCc1ccccc1N1CC(c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O
InChIKey: VXFQOHCJTZQDIN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 474, ALogP 6.16, HBA 4, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc(-c4ccc(OC)cc4)cs3)c(=O)oc2c1
InChIKey: PPRJERPPFQVPGP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.51, ALogP 5.44, HBA 6, HBD 0, PSA 55.57, QED 0.4
Compound (SMILES): NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: CBWZPMAODJSGAT-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.3, ALogP 2.49, HBA 5, HBD 2, PSA 76.72, QED 0.56
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)n2)cc1
InChIKey: HMVDPSBMURUMKW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 473.99, ALogP 6.16, HBA 7, HBD 0, PSA 69.63, QED 0.26
Compound (SMILES): O=C1C(Cl)=C(N2CCC(C(=O)O)CC2)C(=O)c2ccccc21
InChIKey: IDNPIBRUVOVNQA-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.74, ALogP 2.31, HBA 4, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc(=O)n(C)c2ccccc12
InChIKey: DHDOWUOHOGOIBR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.77, ALogP 3.96, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): Oc1cc2ccccc2cc1-c1nnc(S)o1
InChIKey: NSJJMAAZIZVAPZ-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 244.28, ALogP 2.88, HBA 5, HBD 2, PSA 59.15, QED 0.65
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc([N+](=O)[O-])o1
InChIKey: DVCOSFGUZDERBQ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 357.35, ALogP 3.75, HBA 6, HBD 2, PSA 114.48, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(COc3ccc4ccccc4c3)o2)cc1OC
InChIKey: KUKMFSKXMCRUCL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.39, ALogP 4.49, HBA 6, HBD 0, PSA 66.61, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1
InChIKey: JTQFWFVVSIOJCV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.53, ALogP 5.32, HBA 7, HBD 1, PSA 87.9, QED 0.37
Compound (SMILES): Nc1ccccc1C(=O)OCC(=O)N1CCc2ccccc21
InChIKey: DVRFPRUTOAQODO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 2221 nM (pChEMBL 5.650000095367432)
Descriptors: MW 296.33, ALogP 2.01, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): CC(C)Nc1nc(NC(C)C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1
InChIKey: OAKVQEUFBQIFTE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.34, ALogP 4.19, HBA 8, HBD 2, PSA 98.99, QED 0.46
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(O)c(C(=O)O)c1
InChIKey: DALIZPZLGJRGJJ-GDNBJRDFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.55, ALogP 3.77, HBA 7, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCOCC1
InChIKey: JQZXVCZYFOHPQK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.46, ALogP 2.53, HBA 7, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc(OC(C)=O)c(OC)c2)cc1
InChIKey: WUTMJZWAXZUGFF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.34, ALogP 2.66, HBA 6, HBD 1, PSA 90.93, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)cc1OC
InChIKey: VDVGCJXMORYDRC-YVLHZVERSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.46, ALogP 1.91, HBA 8, HBD 3, PSA 134.27, QED 0.44
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIKey: QLRBEASDNQIIFH-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 376.85, ALogP 4.11, HBA 5, HBD 1, PSA 76.86, QED 0.75
Compound (SMILES): CC1CCCCN1C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3
InChIKey: SUORGWHDGSHGDV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 495.56, ALogP 3.4, HBA 9, HBD 0, PSA 92.12, QED 0.39
Compound (SMILES): Clc1ccc(SCNc2ccccc2Cl)cc1
InChIKey: XZNRWQBIKFBITL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in presence of GSH and tween20 by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 284.21, ALogP 5.16, HBA 2, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CNc1nc(-c2ccccc2)[n+](-c2ccc(C)cc2)s1.[Br-]
InChIKey: NUKWAQSAYYSJPC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 3.44, HBA 3, HBD 1, PSA 28.8, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)N2CCCCCC2)c(C)n1C
InChIKey: GQKFKWGPTCYTKO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.41, ALogP 2.83, HBA 4, HBD 0, PSA 51.54, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: UWGKOXLKMHPSTG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.39, ALogP 1.45, HBA 4, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: FURILVAVOWUINA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.45, ALogP 4.03, HBA 5, HBD 1, PSA 88.85, QED 0.62
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1ccc2c(c1)OCCO2
InChIKey: WDROYJVPHDEYJW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.34, ALogP 3.46, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): N#CC1(C#N)C(c2ccccc2)OC23CCCCC2C1(C#N)C(=N)O3
InChIKey: WZLSMMJVGMRTON-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 332.36, ALogP 3.2, HBA 6, HBD 1, PSA 113.68, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCN(C(=O)OCC)C2
InChIKey: NZIOILLZHKFBJR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.5, ALogP 3.75, HBA 7, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): CCCCCCC#CC1C=CC(OC(=O)OCC)C(COC(=O)OCC)O1
InChIKey: WYCXKVTXXPIGLG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.45, ALogP 4, HBA 7, HBD 0, PSA 80.29, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIKey: AYLNRNDXURGEQF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 502.54, ALogP 4.86, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): COc1ccccc1NC(c1cccnc1)c1ccc2cccnc2c1O
InChIKey: RTAVGXLOBDXKDJ-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.41, ALogP 4.55, HBA 5, HBD 2, PSA 67.27, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2cccs2)cc1
InChIKey: AGRYPPPEOJFIBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.54, ALogP 4.37, HBA 7, HBD 0, PSA 78.26, QED 0.59
Compound (SMILES): Cc1ccccc1-c1cc(NCc2ccccc2)ncn1
InChIKey: OVKJYJADZXQCKR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.36, ALogP 4.06, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=C(CSCc1cccc(Cl)c1)NCc1ccc2c(c1)OCO2
InChIKey: JRCNXXYWEDVQBD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 349.84, ALogP 3.62, HBA 4, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): O=C1N=C(Nc2ccccc2)/C(=C/c2ccco2)S1
InChIKey: FVGXXUGQWLGQQG-XFXZXTDPSA-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 270.31, ALogP 4, HBA 4, HBD 1, PSA 54.6, QED 0.9
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)o2)cc1
InChIKey: ZKWNOAWLDSIWEE-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 246.26, ALogP 2.97, HBA 3, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): Cc1cc(C)n(-c2nc(SCCN(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: RWEAXGZDJDTGQE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.6, ALogP 4, HBA 8, HBD 0, PSA 56.07, QED 0.46
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)c1ccccc1C(=O)O
InChIKey: UQUZWWBPTZIMKC-CMDGGOBGSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.27, ALogP 2.65, HBA 3, HBD 1, PSA 70.75, QED 0.87
Compound (SMILES): CN(C)Cc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: UZNOUGUOODNRBH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.48, ALogP 4.97, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CC1CCN(c2ccccc2NC(=S)NC(=O)C(C)(C)C)CC1
InChIKey: QXDHZSDBHOMNNW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 333.5, ALogP 3.78, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NC2CCCCC2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: XBRZHHNKOHWQPI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.57, ALogP 3.7, HBA 5, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): COc1cccc(-c2[nH]nc3c2C(c2ccc(C)o2)C(C#N)=C(N)O3)c1
InChIKey: XDXFDTWRMBZNAH-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.36, ALogP 3.2, HBA 6, HBD 2, PSA 110.09, QED 0.75
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)o2)c(C)c1Cl
InChIKey: IYBQADCFOWHEEK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.88, ALogP 4.61, HBA 6, HBD 1, PSA 86.36, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2Cl)c1
InChIKey: HVILEAXBTQXEHU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.83, ALogP 2.6, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: SQGPVRYEOOPCDV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.6, ALogP 4.36, HBA 4, HBD 2, PSA 58.75, QED 0.51
Compound (SMILES): CCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2CCC
InChIKey: OTMSJQYHZJRZGW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.43, ALogP 2.82, HBA 6, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)Nc1ccccc1
InChIKey: MRJVKMKVLJMDFK-OWBHPGMISA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.35, ALogP 2.66, HBA 5, HBD 1, PSA 78.5, QED 0.69
Compound (SMILES): COc1ccccc1N1C(=O)C=C(Sc2nc(C)cc(C)n2)C1=O
InChIKey: OWXOSDICPADCGR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.39, ALogP 2.65, HBA 6, HBD 0, PSA 72.39, QED 0.63
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1C1CC1
InChIKey: LQJVFVYUCKHNSI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.39, ALogP 1.88, HBA 7, HBD 1, PSA 75.94, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)CCSc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
InChIKey: MYDKXHMRNKHYRA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 455.56, ALogP 4.51, HBA 5, HBD 2, PSA 100.54, QED 0.48
Compound (SMILES): O[Si@](CCCN1CCCCC1)(c1ccc(F)cc1)C1CCCCC1
InChIKey: ZNSZQJHTFRQUPD-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.57
Compound (SMILES): COc1cc(C(C)(C)C)c(O)cc1C(C)(C)C
InChIKey: FLLRQABPKFCXSO-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.35, ALogP 4, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): CC1CC(OP(=O)(S)c2ccc(N(C)C)cc2NC(=O)c2cccs2)CC(C)(C)C1
InChIKey: GIEZMANZFKDVLA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.61, ALogP 6.05, HBA 5, HBD 2, PSA 58.64, QED 0.4
Compound (SMILES): CC(NN=C(S)Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: DAEMVYJRGKQQES-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 347.4, ALogP 1.21, HBA 5, HBD 3, PSA 94.11, QED 0.19
Compound (SMILES): Cc1ccc(Sc2ncnc3onc(C)c23)cc1
InChIKey: ACUWADKKXFWDPY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 14890 nM (pChEMBL 4.829999923706055)
Descriptors: MW 257.32, ALogP 3.39, HBA 5, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)sc2nc(-c3cccnc3)ccc12
InChIKey: BDQPAXMECAMFQZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 9337.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 346.42, ALogP 4.19, HBA 5, HBD 2, PSA 80.9, QED 0.58
Compound (SMILES): c1ccc(Cn2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1
InChIKey: YBGHYHKRKJSQHV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.42, ALogP 4.72, HBA 4, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)n1Cc1ccco1
InChIKey: APEJHOIACOSGNA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.53, ALogP 4.42, HBA 5, HBD 1, PSA 84.55, QED 0.32
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C/c1ccc(O)cc1
InChIKey: KBWJNEUWFZRCKE-FOWTUZBSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.38, ALogP 2.74, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): COC(=O)C1=C(CN2CCCc3ccccc32)NC(=O)NC1c1ccc(F)cc1
InChIKey: GGDNTCZFZJUIBA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 395.43, ALogP 3.06, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1c(CCOC(=O)CC23CC4CC(CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1.[Br-]
InChIKey: HDKNTOJNPGMQJQ-UHFFFAOYSA-M
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89187 nM (pChEMBL 4.050000190734863)
Descriptors: MW 452.64, ALogP 5.31, HBA 4, HBD 0, PSA 47.25, QED 0.31
Compound (SMILES): Cc1ccc(-n2c(S)nnc2C2CC2c2ccc(Cl)cc2)cc1
InChIKey: RHXMARFAJZENTK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 341.87, ALogP 4.79, HBA 4, HBD 1, PSA 30.71, QED 0.69
Compound (SMILES): Clc1ccc(OCc2cnc(Cl)s2)cc1
InChIKey: UQMJQKRHTZOCNO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 260.14, ALogP 4.03, HBA 3, HBD 0, PSA 22.12, QED 0.83
Compound (SMILES): COCC(=O)Nc1nnc(-c2cccs2)s1
InChIKey: BGOHMAJTGWYSNO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.32, ALogP 1.85, HBA 6, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(C(=O)O)cc1
InChIKey: LNYMJMGDLOPINF-BQYQJAHWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.34, ALogP 2.5, HBA 4, HBD 3, PSA 91.57, QED 0.59
Compound (SMILES): O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1nc2ccccc2s1
InChIKey: BLAAYCCDZNCGRW-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489.56, ALogP 3.66, HBA 9, HBD 3, PSA 134.69, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N
InChIKey: JZLKRKMJZPBHEB-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.38, ALogP 3.81, HBA 7, HBD 0, PSA 154.17, QED 0.35
Compound (SMILES): COc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: HXHRXGAOJPZWMK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: PDGPJGDYXRBMQB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.4, ALogP 3.95, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1C
InChIKey: WOFAMZWZAGNJDE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.51, ALogP 3.63, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2
InChIKey: NHDULFCCABKQLW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.41, ALogP 3.91, HBA 4, HBD 0, PSA 49.57, QED 0.64
Compound (SMILES): Cc1ccc(CC2CC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: YOLUVGBTNHDCSC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.33, ALogP 2.71, HBA 3, HBD 0, PSA 50.52, QED 0.81
Compound (SMILES): c1ccc(CN2c3ccccc3-c3nc4ccccc4n3C2c2ccccn2)cc1
InChIKey: NTKLWLSNBMKSBC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.47, ALogP 5.67, HBA 4, HBD 0, PSA 33.95, QED 0.4
Compound (SMILES): CC(C)CCNC(=O)c1ccc(CSCc2cccc(F)c2)o1
InChIKey: RMISNYRYBQSEDD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.44, ALogP 4.63, HBA 3, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): CN(C)CCCN1c2ccc3ccccc3c2Sc2cccc(Cl)c21
InChIKey: YQQOWRFAYJNTDF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.93, ALogP 6.05, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)[C@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)C2c3ccccc3C=NN21
InChIKey: ILSFKDYQNWXPHW-ZAEOCDGNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 477.56, ALogP 4.9, HBA 6, HBD 0, PSA 71.33, QED 0.5
Compound (SMILES): Cc1ccccc1Cn1c(O)c(N=NC(S)=Nc2ccccc2F)c2ccccc21
InChIKey: XSJVYXNQHHZDJN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92465 nM (pChEMBL 4.033999919891357)
Descriptors: MW 418.5, ALogP 6.54, HBA 4, HBD 2, PSA 62.24, QED 0.17
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)NCc2cccs2)c1
InChIKey: YUKWDCNWSHYLAY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.91, ALogP 4.27, HBA 4, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: DZUKXCCSULKRJA-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 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CCCC(=O)N(Cc1cc2cc(C)ccc2nc1O)c1ccccc1OC
InChIKey: JAHRVZKMGXBMFR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 4.59, HBA 4, HBD 1, PSA 62.66, QED 0.69
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)NNC(=O)Nc1ccccc1
InChIKey: QVSHZJUQZPHTNM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.26, ALogP 3.83, HBA 3, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): Cc1nn(C)cc1/C=C1\CCC/C(=C\c2cn(C)nc2C)C1=O
InChIKey: UXJVTENAJMVAKT-VOMDNODZSA-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 310.4, ALogP 2.99, HBA 5, HBD 0, PSA 52.71, QED 0.8
Compound (SMILES): COCCOC(=O)CSc1ncccc1-c1nc2cc(C)c(C)cc2[nH]1
InChIKey: VSOLQUZAOCYKSY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.46, ALogP 3.52, HBA 6, HBD 1, PSA 77.1, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccccc2Br)c2c[nH]c3ccccc23)cc1
InChIKey: MZJWTRYYDITWHA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.39, ALogP 5.56, HBA 2, HBD 2, PSA 48.13, QED 0.39
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)OCC)=C(C#N)C1c1ccc(C)cc1
InChIKey: QTFLOPFQHBSKCJ-ZBJSNUHESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.51, ALogP 4.56, HBA 7, HBD 1, PSA 91.91, QED 0.38
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(C)c1=O
InChIKey: MJOYHZDDYRVRCN-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 219.25, ALogP 0.1, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: YACPFLXDNPGORQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.42, ALogP 4.82, HBA 6, HBD 1, PSA 96.78, QED 0.48
Compound (SMILES): COc1ccc(-c2oc3ncn(Cc4ccco4)c(=N)c3c2-c2ccc(OC)cc2)cc1
InChIKey: YKKMJJGWUMHXHZ-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 427.46, ALogP 5.1, HBA 7, HBD 1, PSA 86.41, QED 0.41
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(C(c1ccccc1)N1CCOCC1)c(O)c1ccccc12
InChIKey: CYCUGYXZROHKEM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2663 nM (pChEMBL 5.579999923706055)
Descriptors: MW 445.52, ALogP 5.2, HBA 6, HBD 1, PSA 72.14, QED 0.43
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: OPTBPKRSVKRKJA-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.51, ALogP 3.95, HBA 5, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: KXTAKLZHRDBUDL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.44, ALogP 3.39, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC(C)C)CC3)s2)cc1
InChIKey: NWLFBAVHHJECNF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 438.6, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): Cc1ccc(Nc2nc(Cl)nc(N(C)C#N)n2)cc1
InChIKey: JLLCHARGIPYMIT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.72, ALogP 2.49, HBA 6, HBD 1, PSA 77.73, QED 0.68