lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C
InChIKey: CPQXWBRAMROFKM-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 322.36, ALogP 2.77, HBA 4, HBD 0, PSA 59.38, QED 0.48
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCc3ccc4c(c3)OCO4)cc12
InChIKey: CUBSTUYZEQYVEV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 439.92, ALogP 4.77, HBA 6, HBD 1, PSA 65.38, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccn2)cc1
InChIKey: GFHMCCZEIHMATM-JXMROGBWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)o1
InChIKey: FMHHBJHIEYEQCY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.47, ALogP 4.9, HBA 4, HBD 0, PSA 49.58, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(N)n1
InChIKey: OIADGIDTZVRINS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.7, ALogP 3.16, HBA 3, HBD 1, PSA 62.7, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccc(O)cc2)on1
InChIKey: JZRYBXQMOMQNJF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.28, ALogP 4.32, HBA 4, HBD 2, PSA 75.36, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1
InChIKey: MGTXBHJPZNEDOG-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 450.54, ALogP 4.48, HBA 6, HBD 0, PSA 50.08, QED 0.46
Compound (SMILES): COc1ccccc1NC(=O)c1sc2ncn(Cc3cccc(C)c3)c(=O)c2c1C
InChIKey: GKUTUJZHGDAUJJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.51, ALogP 4.38, HBA 6, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2nc3ccccc3s2)cc1
InChIKey: AMWCIUSDQZXUTB-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 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3cccs3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: VPFJJEBHYFVAOH-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 398.56, ALogP 3.9, HBA 6, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)sc[n+]2Cc1ccccc1.[Br-]
InChIKey: AWOUDTZXCORIIR-UHFFFAOYSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.35, ALogP 3.55, HBA 1, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): CC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
InChIKey: BBLMWNRDFUEGRR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.34, ALogP 2.56, HBA 6, HBD 0, PSA 72.21, QED 0.81
Compound (SMILES): c1ccc(-c2cc3c(-n4cccc4)ncnc3o2)cc1
InChIKey: YENSLLPLIAMTRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.28, ALogP 3.68, HBA 4, HBD 0, PSA 43.85, QED 0.55
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C
InChIKey: VZJKHXKVSRZPSC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 11505.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 376.46, ALogP 3.02, HBA 7, HBD 2, PSA 97.12, QED 0.52
Compound (SMILES): CC(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: IKICXBRNLCTRJL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.34, ALogP 3.07, HBA 5, HBD 2, PSA 105.36, QED 0.56
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: PREYRGJHMBHTNF-BQYQJAHWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.88, ALogP 4.34, HBA 5, HBD 0, PSA 39.68, QED 0.51
Compound (SMILES): Cc1cc(N2CCCCC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: OBSGQVDNNQIQDX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 306.41, ALogP 4, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): CCCCOC(=O)Nc1ccc(C(C)C)cc1
InChIKey: ANEVNTVNBOUJDP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.33, ALogP 4.16, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=c1c2cc(Br)ccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIKey: VLJLVHOWNLXNQR-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 19991 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.14, ALogP 2.97, HBA 6, HBD 1, PSA 98.26, QED 0.43
Compound (SMILES): CCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccc(Cl)cc1.[Br-]
InChIKey: IUQAOYLGFPTEJA-UHFFFAOYSA-M
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 340.83, ALogP 3.93, HBA 2, HBD 0, PSA 30.18, QED 0.52
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN12
InChIKey: MQSUYHGAVXQXMY-CJPOYQPDSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.46, ALogP 2.12, HBA 7, HBD 3, PSA 129.65, QED 0.51
Compound (SMILES): CC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2sccc21
InChIKey: QIUUCAWOLNCVPG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.46, ALogP 3.49, HBA 7, HBD 1, PSA 78.79, QED 0.64
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCC2
InChIKey: DHDKKNRCKBHABW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 319.42, ALogP 2.35, HBA 6, HBD 2, PSA 94.46, QED 0.84
Compound (SMILES): O=C1CC(O)(C(F)F)Oc2ccc3ccccc3c21
InChIKey: AYPOIRFWTXBBMM-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 264.23, ALogP 2.76, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCCCOC(=O)Nc1cc(OC)c(Cl)cc1OC
InChIKey: LSNAWKABVSRULD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.74, ALogP 3.71, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: MAIJHNXXYNUJMW-XSFVSMFZSA-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 489.51, ALogP 4.52, HBA 7, HBD 1, PSA 113.43, QED 0.24
Compound (SMILES): COc1cc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc(O)c1O
InChIKey: BUROKOGOWXVRCQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 378.88, ALogP 3.26, HBA 5, HBD 2, PSA 56.17, QED 0.63
Compound (SMILES): Clc1ccc(OCc2cn3cccnc3n2)c2ncccc12
InChIKey: WEATWSHJRYOINE-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 310.74, ALogP 3.51, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): c1ccc(-c2cn3cccnc3n2)cc1
InChIKey: ONYRUSCZUWEZDP-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 195.22, ALogP 2.4, HBA 3, HBD 0, PSA 30.19, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)nc2c3ccccc3ccn12
InChIKey: LQOBCPWHDVTSJV-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 254.29, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): COc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(OC)cc2)cc1
InChIKey: VKNDOFXTCCPRML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 379.48, ALogP 5.15, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): c1ccc(N2CCN(c3nc4ccccc4n4nnnc34)CC2)cc1
InChIKey: FEMHTZKSJBXSBZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.38, ALogP 2, HBA 7, HBD 0, PSA 62.45, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/CN(C)CC3=C2OC(N)=C(C#N)C3c2cccc(OC)c2)c1
InChIKey: ZPMATXMHRCGCMY-ZDLGFXPLSA-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 415.49, ALogP 3.79, HBA 6, HBD 1, PSA 80.74, QED 0.82
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1cccc2nsnc12
InChIKey: UOUUBWCGJLOSMH-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 294.41, ALogP 2.55, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1csc([N+](=O)[O-])c1
InChIKey: FRBVFYWBWOUZIY-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 297.72, ALogP 3.95, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CC1=CC(=O)NP(=O)(Oc2ccc3ccccc3c2)N1
InChIKey: PKSVLKGIROYRDK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  31190.02 nM (pChEMBL 4.50600004196167)
Descriptors: MW 288.24, ALogP 2.95, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Fc1ccc(-c2nc3ccccc3c3nc4ccccc4n23)cc1
InChIKey: VTSLPZQQSODKMR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.34, ALogP 4.84, HBA 3, HBD 0, PSA 30.19, QED 0.44
Compound (SMILES): Cc1cnc(NC(=O)CSc2ncc(-c3ccccc3)n2Cc2ccco2)s1
InChIKey: FIPGYNWVOVQRRX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.52, ALogP 4.69, HBA 7, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=O)c2coc(=O)c(Br)c2)CC(C)(C)N1
InChIKey: MTIWZONHYYTCFT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.25, ALogP 2.44, HBA 4, HBD 2, PSA 71.34, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)C(c2ccccn2)N(C(=O)CCl)c2ccc(OC)cc2)cc1
InChIKey: VOJCVQNEOCTIOL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.93, ALogP 4.44, HBA 5, HBD 1, PSA 80.76, QED 0.48
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C(C)C)c3nc12
InChIKey: NRMZLSBAVOBHAK-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 391.43, ALogP 2.54, HBA 7, HBD 2, PSA 105.39, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: AJDKBYOTVAROML-RVDMUPIBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.5, ALogP 4.78, HBA 6, HBD 0, PSA 110.73, QED 0.2
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3C)o2)s1
InChIKey: OBYPJFNAONWLPK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.48, ALogP 3.1, HBA 9, HBD 1, PSA 103.03, QED 0.58
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccccc2O)cnn1C
InChIKey: IDOQJONLXBRNRW-BQYQJAHWSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c2C)cc1
InChIKey: NRXNPZVFDIWANY-NDENLUEZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.44, ALogP 3.66, HBA 5, HBD 1, PSA 84.55, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1
InChIKey: DBXOVTUVEZVYTC-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 292.32, ALogP 0.35, HBA 7, HBD 2, PSA 93.96, QED 0.79
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(-c4ccccc4)ccc3c2N)cc1OC
InChIKey: PIHZRVPXWYQXIE-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 390.46, ALogP 4.79, HBA 6, HBD 1, PSA 74.44, QED 0.5
Compound (SMILES): Cc1cccc(NC(S)=NCCC(c2ccccc2)c2ccccc2)c1
InChIKey: CYLGXVABGLUFQV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.53, ALogP 5.91, HBA 1, HBD 2, PSA 24.39, QED 0.32
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIKey: KRLHCTXHQJDPMM-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 379.53, ALogP 2.86, HBA 6, HBD 0, PSA 53.51, QED 0.7
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)C(Cc3ccccc3)N3C(=O)C4CCCCC4C3=O)cc21
InChIKey: GNEJUACCNLTVQV-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.59, ALogP 4.99, HBA 5, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NC3CC3)ccc12
InChIKey: GZCACHGXLYYNKF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.35, ALogP 2.61, HBA 5, HBD 1, PSA 77.77, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)COC(=O)c1ccc(N(C)C)cc1
InChIKey: YXZDNMPVEHOJQO-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 313.35, ALogP 2.8, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2cccs2)n1
InChIKey: BPEFWNYEMRLDEX-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 266.39, ALogP 3.75, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Clc1ccccc1-c1nnc(-c2cccs2)o1
InChIKey: SNIYFPVGPMBNQK-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 262.72, ALogP 4.12, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: IUCYPRNFKHKSML-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 402.54, ALogP 6.48, HBA 4, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)CSC2=NC(N)=C(C#N)C3(CCCCC3)C2C(N)=O)cc1
InChIKey: APVLAQNCXRYPCZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.52, ALogP 3.07, HBA 6, HBD 2, PSA 122.33, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C1=NN(/C(C)=C\C(C)=O)C(c3ccccc3)C1CC2
InChIKey: TUABOXZEXOEAHC-SQFISAMPSA-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 360.46, ALogP 4.51, HBA 4, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1csc(C(C)C)c1
InChIKey: AUJDGTAHXHTKIE-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 281.45, ALogP 4.07, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: QYHRJRXWWACCON-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.32, ALogP 4.63, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(N5CCN(CCO)CC5)ncnc4c23)CO1
InChIKey: RNXVIGKEBHAFIY-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 468.63, ALogP 2.81, HBA 9, HBD 1, PSA 77.85, QED 0.63
Compound (SMILES): CC(=O)c1ccc(NC(S)=NC(C)c2ccc(Cl)cc2Cl)cc1
InChIKey: VHTNZIIBDZALGY-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 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 367.3, ALogP 5.65, HBA 2, HBD 2, PSA 41.46, QED 0.32
Compound (SMILES): COc1ccc2nc3sc(C(=O)NCc4cccs4)c(N)c3cc2c1
InChIKey: KCYPFRNXTZDPBX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.47, ALogP 4.03, HBA 6, HBD 2, PSA 77.24, QED 0.57
Compound (SMILES): CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2nc3ccccc3nc21
InChIKey: ITLQHTRSORSTDK-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.43, ALogP 4.08, HBA 7, HBD 0, PSA 71.29, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: FRJLHBHWLVCZBM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.48, ALogP 2.62, HBA 4, HBD 0, PSA 70.83, QED 0.8
Compound (SMILES): Nc1c(C(=O)Nc2nc3ccccc3s2)sc2nc(-c3cccs3)ccc12
InChIKey: WVHBEUUJHVJCPR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.53, ALogP 5.47, HBA 7, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): COc1cccc(OC)c1OCc1cc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)cc1C
InChIKey: GJHJTVOQFVWSJP-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 494.6, ALogP 5.49, HBA 7, HBD 1, PSA 125.08, QED 0.56
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\NCc1ccc2c(c1)OCO2
InChIKey: VMQCDHZIZSZRRG-WJDWOHSUSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 411.39, ALogP 1.85, HBA 6, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): CN1C(=O)C2C(c3ccc(N(C)C)cc3)=NN(Cc3ccccc3)C2C1=O
InChIKey: QXNNOGSBWVQXDF-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.43, ALogP 1.96, HBA 5, HBD 0, PSA 56.22, QED 0.78
Compound (SMILES): Cc1nn2c3ccccc3nc2c2ccccc12
InChIKey: AUJZOGHAURBEIC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.27, ALogP 3.34, HBA 3, HBD 0, PSA 30.19, QED 0.47
Compound (SMILES): CCOC(=O)CN1C(c2ccc(O)cc2)Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: XYXZNHYGHNEXJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.36, ALogP 5.23, HBA 5, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): CC(C)OCCCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: TXRVAENFNVMJNA-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 284.36, ALogP 3.29, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): COc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1
InChIKey: ZWRHJHMRFMXNLP-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 362.45, ALogP 5, HBA 5, HBD 0, PSA 34.06, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)C1=CC(=[N+]2CCCCC2)CC(C)(C)C1.[I-]
InChIKey: FJUHTLAKHLWUTJ-UHFFFAOYSA-M
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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2458 nM (pChEMBL 5.610000133514404)
Descriptors: MW 311.49, ALogP 4.46, HBA 1, HBD 0, PSA 6.25, QED 0.75
Compound (SMILES): Nc1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIKey: QFUODSTYZVGYMC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.22, ALogP 2.53, HBA 5, HBD 1, PSA 69.1, QED 0.7
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)N3CCN(C)CC3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: FHPWQGWGHZOREF-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 472.55, ALogP 1.77, HBA 8, HBD 1, PSA 95.93, QED 0.45
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: VDZSXFFCUIEPCS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.41, ALogP 4.56, HBA 3, HBD 2, PSA 46.43, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc(Cl)cc3)c(C)o2)cc1
InChIKey: XXDAOQJKQSUZNK-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 416.93, ALogP 4.18, HBA 4, HBD 1, PSA 78.19, QED 0.59
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccccn3)c3ccccc3c2=O)cc1Cl
InChIKey: DJNJAPYZRRUAEI-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 463.88, ALogP 2.81, HBA 7, HBD 2, PSA 115.21, QED 0.45
Compound (SMILES): COc1cc(N2C(=O)C=CC2=O)c(OC)cc1Cl
InChIKey: MSIOXKFUOIDOQF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.67, ALogP 1.79, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1
InChIKey: BBBWTSWRVUCTEN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 401.47, ALogP 3.47, HBA 6, HBD 1, PSA 66.51, QED 0.57
Compound (SMILES): NNc1nc2c(F)cccc2s1
InChIKey: XEGVEMYIOVYRHM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 183.21, ALogP 1.72, HBA 4, HBD 2, PSA 50.94, QED 0.52
Compound (SMILES): CCOc1cc(S(=O)(=O)NCCc2ccccc2C)c(OCC)cc1-n1cnnn1
InChIKey: ODYBWCSDOHUZFX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.52, ALogP 2.29, HBA 8, HBD 1, PSA 108.23, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCC3CCCO3)c(O)c2c1
InChIKey: ILQPFMCXGDXMRQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.54, ALogP 2.67, HBA 6, HBD 2, PSA 108.83, QED 0.57
Compound (SMILES): Cc1cc(NCc2ccccn2)ccc1Br
InChIKey: UOHWUQBNVLHKLT-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 277.17, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1
InChIKey: WXUIXHNYPXDFLK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.93, ALogP 3, HBA 8, HBD 2, PSA 126.83, QED 0.43
Compound (SMILES): Cl.c1coc(CN(Cc2ccco2)c2ncnc3c2oc2ccccc23)c1
InChIKey: BRUKSKIVHLULAH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.36, ALogP 4.77, HBA 6, HBD 0, PSA 68.44, QED 0.46
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(-c3ccccc3C#N)o1)C(C#N)=C(N)O2
InChIKey: LQCITFUQIIMVHZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.35, ALogP 3.07, HBA 6, HBD 2, PSA 124.65, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIKey: YSDQOZUSMVZHIZ-RVDMUPIBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.39, ALogP 4.14, HBA 5, HBD 1, PSA 98.85, QED 0.43
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc2ccccc12
InChIKey: AXQXOGUORKNQPH-XMHGGMMESA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.53, ALogP 5.05, HBA 5, HBD 1, PSA 62.55, QED 0.44
Compound (SMILES): CNc1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIKey: NIHBGKWUSHKFSP-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 240.26, ALogP 2.11, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2nc1O)OCO3)N1CCN(c2ccccc2)CC1
InChIKey: VTJBYRCEKDTJCP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.56, ALogP 3.32, HBA 10, HBD 1, PSA 101.66, QED 0.46
Compound (SMILES): CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: JIXWFYMTDPMPEQ-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 429.9, ALogP 3.42, HBA 5, HBD 1, PSA 71.11, QED 0.81
Compound (SMILES): O=C(c1cc(COc2cccc3cnccc23)on1)N1CCCC(CCCO)C1
InChIKey: OHPDOBMIRHTURQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.46, ALogP 3.43, HBA 6, HBD 1, PSA 88.69, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(NC2=NCCCS2)cc1
InChIKey: OCMZYQNADQMXCV-KPKJPENVSA-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 322.43, ALogP 4.49, HBA 4, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CCc1nn(C(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3occc3n12
InChIKey: QBDMSRDFZMFARG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.45, ALogP 3.1, HBA 7, HBD 1, PSA 94.68, QED 0.52