lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c3nc4ccccc4nc3c3c(=N)oc(C)nc32)cc1
InChIKey: KTCLNXMGRDGQLU-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 357.37, ALogP 3.51, HBA 7, HBD 1, PSA 89.82, QED 0.52
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: LSLGLSVLOXWNCW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.39, ALogP 4.59, HBA 7, HBD 2, PSA 83.04, QED 0.47
Compound (SMILES): CCOC(=O)C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIKey: VMFLGJQFTVYYBV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 351.38, ALogP 1.65, HBA 8, HBD 1, PSA 99.64, QED 0.62
Compound (SMILES): CC(=O)Nc1cc([As](=O)(O)O)ccc1O
InChIKey: ODFJOVXVLFUVNQ-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 275.09
Compound (SMILES): CCN(CC)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)cc1
InChIKey: IYGBZEREFCDTOY-AWNIVKPZSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.32, ALogP 4.96, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1ccoc1C(=O)NCCCNC(=O)c1occc1C
InChIKey: PNZCSBXDNIOCSW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.32, ALogP 2.04, HBA 4, HBD 2, PSA 84.48, QED 0.8
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2Cl)o1)NC(=O)NC1CCCC1
InChIKey: SDYQRQNAKINCSQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.88, ALogP 3.16, HBA 7, HBD 2, PSA 106.35, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)Cc1cccs1
InChIKey: CCLZZFWJTBSTCQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.43, ALogP 5.05, HBA 4, HBD 1, PSA 55.13, QED 0.56
Compound (SMILES): CCCN=C(S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIKey: HUYCJINUYJOSJL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.51, ALogP 4.86, HBA 5, HBD 2, PSA 75.95, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: IULSTWYXVCZOLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 380.41, ALogP 1.37, HBA 6, HBD 3, PSA 144.43, QED 0.41
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)N1CCCc2ccccc21
InChIKey: IGNMXUGQHJGRQL-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 343.85, ALogP 4.79, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc(OC)cc3)C=C2C1=O
InChIKey: PYCGUQMTNPKLJW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 465.5, ALogP 3.02, HBA 8, HBD 0, PSA 99.21, QED 0.43
Compound (SMILES): O=C(NC(=S)NCC1COc2ccccc2O1)c1ccccc1
InChIKey: NTMKPXPLFKPDJA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.39, ALogP 2.13, HBA 4, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CC3CCCN3CC)C(=O)NCc3ccccc3)cc2c1
InChIKey: SQNYOHXXSNGYKZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.59, ALogP 4.54, HBA 5, HBD 2, PSA 77.93, QED 0.49
Compound (SMILES): c1ccc(-c2cn3c(n2)SCC3)cc1
InChIKey: ZUSMDKHVRFBRNJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 202.28, ALogP 2.66, HBA 3, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): Cn1c(CNc2nc3ccccc3n2CCN2CCCCC2)nc2ccccc21
InChIKey: PZYSBTMCYYXBLI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.52, ALogP 4.02, HBA 6, HBD 1, PSA 50.91, QED 0.54
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)cc(OC)c2)n1
InChIKey: HKRZDJKNEMCJKV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.49, ALogP 2.39, HBA 8, HBD 2, PSA 98.78, QED 0.53
Compound (SMILES): O=C1CCCC/C1=C\Nc1ccc(Cl)cn1
InChIKey: SMFYRXPDOJIFSK-VQHVLOKHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 236.7, ALogP 3.17, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc([N+](=O)[O-])c(Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: YNHAVPLQZDIUIA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.33, ALogP 3.08, HBA 7, HBD 1, PSA 110.78, QED 0.66
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIKey: XFFQAPIJINGKRB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.49, ALogP 2.92, HBA 7, HBD 1, PSA 107.73, QED 0.6
Compound (SMILES): O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: YURCZLFQWKXOMU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 476.92, ALogP 3.19, HBA 7, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): Fc1ccccc1NC1CCN(Cc2ccccc2)CC1
InChIKey: IJZSOVIRNVAJRZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 284.38, ALogP 3.9, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cc1nnc(NC(=O)c2ccc3ccccc3n2)s1
InChIKey: SBAUBKNEBHOUIA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.32, ALogP 2.65, HBA 5, HBD 1, PSA 67.77, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1
InChIKey: RVNHBAMWBFOVRS-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 423.54, ALogP 3.14, HBA 7, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): Cc1[nH]c2c(C)cccc2c1CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: XXDDGURLPFZQND-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.88, ALogP 3.87, HBA 4, HBD 2, PSA 105.1, QED 0.48
Compound (SMILES): CN(C)c1nn(C(=O)Nc2ccc(Cl)cc2Cl)cc1-c1ccccc1
InChIKey: NKZPVSIXWWTSJV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 375.26, ALogP 5, HBA 4, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): O=S(=O)(Nc1cccc(CCc2ccccn2)c1)c1ccc2ccccc2c1
InChIKey: KBBGOLVRPMQFLX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 388.49, ALogP 4.82, HBA 3, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): CCc1ccc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: OHIVEVABGHKNDQ-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 340.54, ALogP 4.29, HBA 3, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Oc1ccccc1-c1nc(NCC2CCCO2)c2ccccc2n1
InChIKey: PHPIKMLQXFBRGD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.38, ALogP 3.59, HBA 5, HBD 2, PSA 67.27, QED 0.77
Compound (SMILES): FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCN(c3ccccc3)CC2)n1
InChIKey: ZBVDVDKTYVRKJV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.34, ALogP 3.08, HBA 7, HBD 0, PSA 63.61, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C(OC(=O)c2ccccc2Cl)c2ccccc2)cc1Cl
InChIKey: FVHMFLPNHMJOMS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 = 9236 nM (pChEMBL 5.039999961853027)
Descriptors: MW 414.29, ALogP 5.84, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1
InChIKey: XBQYJXUJGKEFDS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 4920.29 nM (pChEMBL 5.309999942779541)
Descriptors: MW 431.33, ALogP 4.63, HBA 5, HBD 2, PSA 72.55, QED 0.55
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(OC)cc1
InChIKey: HUTDRUDYXMLTQM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.46, ALogP 3.89, HBA 9, HBD 0, PSA 92.27, QED 0.33
Compound (SMILES): Nc1nc(SCC(=O)Nc2ccccc2)nc2nc3c(cc12)CCCC3
InChIKey: ZEPIFVCFFCSFFN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.46, ALogP 3.22, HBA 6, HBD 2, PSA 93.79, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CC2)cc1)NCc1ccco1
InChIKey: SVXZTNDHUDPTKN-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 488.57, ALogP 3.34, HBA 7, HBD 2, PSA 106.23, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1
InChIKey: AMWOOGLSJGUJOQ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  6780 nM (pChEMBL 5.169000148773193)
Descriptors: MW 417.9, ALogP 4.47, HBA 3, HBD 1, PSA 61.77, QED 0.68
Compound (SMILES): Cc1c(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c(=O)n(-c2ccccc2)n1C
InChIKey: XHPCBNTZWHRVDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 549.66, ALogP 4.75, HBA 9, HBD 1, PSA 99.63, QED 0.28
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(O)nc3c2)c(OC)c1
InChIKey: UUNLKOVJZRQVLO-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  6845 nM (pChEMBL 5.164999961853027)
Descriptors: MW 372.41, ALogP 2.41, HBA 6, HBD 4, PSA 108.5, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)NCCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1
InChIKey: FNHAIBNDCLRAGR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.98, ALogP 5.25, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): CC1=CC(c2ccccc2)n2nc(NS(=O)(=O)c3ccc(C)cc3)nc2N1
InChIKey: DXYSVEWCRKGXKK-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 381.46, ALogP 3.31, HBA 6, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): Cc1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIKey: MJKXDDXZCBYYCH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.35, ALogP 4.21, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1C
InChIKey: NRTACHHRVHDOAT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 887 (primary qHTS assay for 15hLO-1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCOCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: DNROKXMFIBSJCT-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 388.49, ALogP 2.18, HBA 7, HBD 1, PSA 81.91, QED 0.45
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: TUTLRKKYUXPDGN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)NNc2ccccc2)cc1
InChIKey: PLSIVQUSANQNEQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.33, ALogP 2.3, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Oc1ccc(CCNCc2cc3c(cc2Br)OCO3)cc1
InChIKey: QZNVRCIXEYLABT-UHFFFAOYSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.21, ALogP 3.22, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: XFPYCMXNXPPZRV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.3, ALogP 3.12, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CCOc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)cc1
InChIKey: DTRKCAMDZDFEIJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 472.56, ALogP 3.33, HBA 7, HBD 1, PSA 107.73, QED 0.46
Compound (SMILES): O=C(NC(=C(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: SSVRAODLVNXLIR-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 390.68, ALogP 4.15, HBA 3, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1
InChIKey: AEKHNNIENKHATR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.34, ALogP 2.26, HBA 7, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): O=S(=O)(NC1CC2CCC1C2)c1ccc2c(c1)OCCO2
InChIKey: NCFXABHOVANLIS-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 309.39, ALogP 1.92, HBA 4, HBD 1, PSA 64.63, QED 0.93
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2nc3c(s2)CCCC3)c1
InChIKey: SFZHXKKFPUUGGX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.48, ALogP 4.47, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(O)nc2cc1C
InChIKey: MQBFFQMJPZVJML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.58, ALogP 4.59, HBA 9, HBD 1, PSA 98.42, QED 0.41
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCc1cccs1
InChIKey: KGFJYCDTAMUZNR-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 296.85, ALogP 4.42, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1
InChIKey: FONBFLZXBNXWCN-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 484.57, ALogP 3.51, HBA 6, HBD 1, PSA 98.08, QED 0.6
Compound (SMILES): Nc1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: NEWWXWMKZVSLFT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): O=C(NCCOc1ccccc1F)c1cc(F)c(F)cc1Cl
InChIKey: AQJJFLRBWHQNNX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.71, ALogP 3.57, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COc1ccc2nc(O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1
InChIKey: VWLAIDWVJVSANK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.58, ALogP 4.05, HBA 10, HBD 1, PSA 111.56, QED 0.39
Compound (SMILES): CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C
InChIKey: ODSDVMWLQNVYGN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.76, ALogP 3.53, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): COC(=O)Cn1c(C(=O)N(C)C)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21
InChIKey: UFQGCSTVTJTVGD-MVJJOESFSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 561.61, ALogP 3.07, HBA 7, HBD 0, PSA 98.15, QED 0.41
Compound (SMILES): COc1ccccc1CNC1=Nc2ccccc2CS1
InChIKey: VQTGMEVWHAMAHA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.38, ALogP 3.72, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): COc1cc2[nH]c3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3c2cc1OC
InChIKey: IXYKXDKEYABNAW-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 423.9, ALogP 4.11, HBA 6, HBD 1, PSA 66.51, QED 0.53
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1
InChIKey: FOYOYADXADLUCK-FYYLOGMGSA-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 524.8, ALogP 5.46, HBA 5, HBD 0, PSA 62.21, QED 0.45
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4)CC3)ccc2c1=O
InChIKey: HFCYFEYAAATWRI-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 451.53, ALogP 0.89, HBA 7, HBD 2, PSA 99.67, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1
InChIKey: WMTZFRIWNRKFRO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.56, ALogP 1.08, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): Cc1c(C(c2cccc([N+](=O)[O-])c2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: NOPZQCPXWHJBOH-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 525.57, ALogP 4.08, HBA 9, HBD 1, PSA 117.23, QED 0.26
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VABYTUKHIXOLGX-XYJTYJFBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 601.77, ALogP 4.02, HBA 7, HBD 1, PSA 92.08, QED 0.28
Compound (SMILES): CCN1CCSc2ccc(C(=O)NCc3ccccc3Br)cc21
InChIKey: OWXJWCRSKDYQMF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.33, ALogP 4.31, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): c1cncc(-c2nc(-n3ccnc3)c3ccccc3n2)c1
InChIKey: YZPWYOWTOKBUAS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): O=C(O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O
InChIKey: NZNBAVDKVCPHSF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 368.78, ALogP 3.36, HBA 3, HBD 2, PSA 90.47, QED 0.69
Compound (SMILES): Cn1cc(Cl)c(-c2nc3ccccc3[nH]2)n1
InChIKey: XTOCCLCPTCJYEU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.67, ALogP 2.62, HBA 3, HBD 1, PSA 46.5, QED 0.7
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XMWJQBFSIQQUGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 3.11, HBA 5, HBD 1, PSA 100.62, QED 0.72
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIKey: XBBDACCLCFWBSI-ZETCQYMHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.22, ALogP 0.14, HBA 5, HBD 3, PSA 92.78, QED 0.49
Compound (SMILES): N#CC1=C2SCN(C3CCCCC3)CN2C(=O)CC1c1ccc(Br)cc1
InChIKey: LCVGJNIKFGEUMF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.39, ALogP 4.8, HBA 4, HBD 0, PSA 47.34, QED 0.67
Compound (SMILES): COCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2ccccc2c1=O
InChIKey: HGZCITMLJAIAPL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.51, ALogP 3.37, HBA 7, HBD 1, PSA 90.29, QED 0.24
Compound (SMILES): C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: UUWFXVCDGCPIOF-FLHBEMFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 509.65, ALogP 6.16, HBA 3, HBD 3, PSA 83.22, QED 0.24
Compound (SMILES): Oc1ccc(Cl)cc1Cc1ccccc1
InChIKey: NCKMMSIFQUPKCK-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 218.68, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnc(SCc3ccccc3F)o2)cc1
InChIKey: SIBQEDIQAPAOSH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.36, ALogP 4.48, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CC1C2(C)OCC(C#N)(C(=N)O2)C1(C#N)C#N
InChIKey: ODRWBZAABDXWPM-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 230.23, ALogP 0.92, HBA 6, HBD 1, PSA 113.68, QED 0.66
Compound (SMILES): COCCn1nnnc1C(c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIKey: FJQMEOHVUQPIET-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.52, ALogP 1.96, HBA 9, HBD 0, PSA 77.77, QED 0.53
Compound (SMILES): Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1
InChIKey: CUQOPNSQEJYQLQ-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.49, ALogP 5.57, HBA 5, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): CCCc1cc(C(N)=O)c(NC(=O)c2ccoc2C)s1
InChIKey: CKJLLUXMXMSKGF-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 292.36, ALogP 2.95, HBA 4, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIKey: DGDRGFZSXJAFLE-UOWMMUHJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 755.77, ALogP 3.94, HBA 16, HBD 0, PSA 190.01, QED 0.08
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)cc3O)[nH]n2)cc1
InChIKey: JKWGQIKKVNGSSL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 264.33, ALogP 4.07, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: KGHOAEZOEVGKMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.18, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: RSYYJDDKKMHYJX-ITNKIYFISA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 651.76, ALogP 4.72, HBA 8, HBD 1, PSA 110.54, QED 0.25
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)cc1
InChIKey: MZUHVPWGQTUABI-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 446.96, ALogP 3.2, HBA 5, HBD 0, PSA 74.76, QED 0.66
Compound (SMILES): C[C@@H](/C=C\c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: UAIYNMRLUHHRMF-FJOGCWAESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.33, ALogP 3.79, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): O=C(NC(=S)NN1CCCCC1c1cccnc1)c1ccc(Br)cc1
InChIKey: QXYNUQHGZFHXKK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 419.35, ALogP 3.59, HBA 4, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccs3)c12
InChIKey: FXAAMSINVBCCQT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 15850 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.44, ALogP 3.09, HBA 9, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): c1coc(CNc2ncnc3c2oc2ccccc23)c1
InChIKey: WVWBCYNXECAQGJ-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 265.27, ALogP 3.58, HBA 5, HBD 1, PSA 64.09, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)c2cc3cc4ccccc4nc3s2)cc1
InChIKey: DSMQGKVTEFEHMC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.48, ALogP 3.08, HBA 6, HBD 2, PSA 97.39, QED 0.49