lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC2CC(C)(CN2c2ncnc3ccc(Br)cc23)C1
InChIKey: NNEVMBDBIWBOIP-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 360.3, ALogP 4.8, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: VAYFJIXHKHAQRY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.91, ALogP 5.16, HBA 6, HBD 1, PSA 69.68, QED 0.56
Compound (SMILES): Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccc(F)cc2)CC1
InChIKey: YACADTMYZRABHM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.32, ALogP 2.78, HBA 5, HBD 0, PSA 48.09, QED 0.78
Compound (SMILES): O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Cl)c1
InChIKey: OQLBDPLUSVHSOV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.89, ALogP 2.52, HBA 6, HBD 0, PSA 62.32, QED 0.7
Compound (SMILES): O=C(OCCOc1ccccc1Cl)c1ccc(-n2cnnn2)cc1
InChIKey: PICRJXTUDZSREB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.76, ALogP 2.55, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4ccco4)ncnc32)c1
InChIKey: MSCRCGPMXVKEBL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.34, ALogP 3.33, HBA 6, HBD 1, PSA 68.77, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1
InChIKey: PGIFIWYBJSFWRM-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 315.17, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccccc1CC2
InChIKey: IGBRCZHGFVMFCR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.29, ALogP 3.21, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1cnccn1
InChIKey: FKKYYOCRHBFNMW-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 287.24, ALogP 0.46, HBA 6, HBD 2, PSA 127.12, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1cccnc1)N1C=C(S(=O)(=O)N3CCCCC3)C=CC1=N2
InChIKey: WXIIMGMKPKXCJW-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.6, ALogP 4.24, HBA 7, HBD 0, PSA 83.69, QED 0.55
Compound (SMILES): CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)cc1)SCC2
InChIKey: HACFZLKPIVLXCH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.48, ALogP 2.54, HBA 8, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N(C)Cc2cccc(OC)c2OC)nc1
InChIKey: MENPABPQNBOOAS-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 393.51, ALogP 2.77, HBA 6, HBD 0, PSA 71.97, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIKey: VWBWVZNARLZMOM-MKXGPGLRSA-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 404.4, ALogP 2.18, HBA 5, HBD 1, PSA 82.08, QED 0.8
Compound (SMILES): Cc1c(CN(C)C)c2c(n1Cc1ccccc1)C(=O)c1ccc(Br)cc1-2.Cl
InChIKey: HHDDOAQWJAYYSX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.33, ALogP 4.88, HBA 3, HBD 0, PSA 25.24, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)S/C(=C\N(C)C)C1=O
InChIKey: GEXJJNBTMNBSOH-VURMDHGXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.31, ALogP 1.54, HBA 5, HBD 0, PSA 46.61, QED 0.43
Compound (SMILES): CCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIKey: UFBXKTSJVCPAQD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.78, ALogP 3.31, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): O=c1c(Cl)cc(Cl)nn1-c1ccccc1
InChIKey: SPBXHODOBMVHQL-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 24680 nM (pChEMBL 4.610000133514404)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): CCC(Sc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1)C(=O)OC
InChIKey: AZLBASUWSQVRKL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.84, ALogP 3.22, HBA 8, HBD 1, PSA 90.13, QED 0.41
Compound (SMILES): Cc1cc(N2Cc3ccccc3C2)ccc1C=O
InChIKey: MNXZNQDPLSPRGP-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 237.3, ALogP 3.33, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(CCNc1ccc(Cc2ccncc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: DGHIOOFDQOASIH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.4, ALogP 4.27, HBA 5, HBD 1, PSA 85.13, QED 0.37
Compound (SMILES): CC(=O)OCCN(C)c1cc(SC(C)C)c2nonc2c1[N+](=O)[O-]
InChIKey: XNHZVAYFCZQGAW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.39, ALogP 2.63, HBA 9, HBD 0, PSA 111.6, QED 0.32
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1nc2c(s1)CCCC2
InChIKey: AXLALRSOFYMELF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 427.57, ALogP 2.29, HBA 7, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2cnc3cc(F)ccc32)CC1
InChIKey: MXVWQEQAIWUYLQ-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 417.46, ALogP 2.97, HBA 6, HBD 0, PSA 73.66, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N=Nc2c(O)[nH]c3ccccc23)c2ccc(C)c(C)c2)cc1
InChIKey: BOQCMDSRHIJJKZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.56, ALogP 5.3, HBA 5, HBD 2, PSA 115.19, QED 0.37
Compound (SMILES): CCCCc1nc(O)c(C#N)c2c1CSC(C)(C)C2
InChIKey: BVNPGFWERSPEDX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.4, ALogP 3.57, HBA 4, HBD 1, PSA 56.91, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NC(=O)c1ccco1
InChIKey: WMVRBIKWMFAIAM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.52, ALogP 2.89, HBA 5, HBD 2, PSA 91.65, QED 0.76
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: XVCRNYSDLNJFGW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 566.46, ALogP 3.96, HBA 6, HBD 2, PSA 121.81, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: KMLVYALFXPFUSH-KRWDZBQOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 509.65, ALogP 3.32, HBA 7, HBD 4, PSA 151.51, QED 0.25
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: LOBLBXCPOGPUFF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.43, ALogP 2.33, HBA 6, HBD 3, PSA 122.6, QED 0.38
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nnc1-c1cccs1
InChIKey: VEVUZLCZTHPAGP-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 496.64, ALogP 4.97, HBA 8, HBD 1, PSA 93.95, QED 0.19
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1
InChIKey: IXUXIQLFNWZONW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.58, ALogP 3.51, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1Br
InChIKey: AUFWYSRMTTXDRU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.29, ALogP 1.72, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)cc(OC)c1O
InChIKey: DKCRDHRKFQJGKI-UHFFFAOYSA-N
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 396.43, ALogP 3.08, HBA 8, HBD 3, PSA 126.41, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3cccs3)c(NC(C)=O)s2)cc1
InChIKey: NEVBASBPCXKISX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.46, ALogP 4.09, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCOCC1
InChIKey: LWNDVGCPPAOGCG-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 330.43, ALogP 3.5, HBA 5, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1Cc1ccco1
InChIKey: ACDIOGGSDNGEQJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.42, ALogP 2.79, HBA 5, HBD 1, PSA 84.55, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccccc3)n2)c1
InChIKey: JYKAVKBWTUWKOV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.51, ALogP 3.02, HBA 7, HBD 3, PSA 121.28, QED 0.39
Compound (SMILES): COC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIKey: DJRQKFAWYAJZSS-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.34, ALogP 2.15, HBA 4, HBD 2, PSA 81.42, QED 0.86
Compound (SMILES): O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(F)cc1
InChIKey: POOZGCGDINGRLY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.4, ALogP 4.46, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1[N+](=O)[O-]
InChIKey: HAMWQDKJPDFUTL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.37, ALogP 2.55, HBA 5, HBD 2, PSA 104.58, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3ccccc3)cn2c1
InChIKey: TZNJVVXSMGKGMR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.29, ALogP 2.96, HBA 3, HBD 1, PSA 46.4, QED 0.76
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CNCCn1cccn1
InChIKey: SQOTWXATIMQLTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.48, ALogP 2.59, HBA 6, HBD 1, PSA 67.46, QED 0.47
Compound (SMILES): Cc1nc2ccccc2n2c(O)c(CC(=O)O)cc12
InChIKey: FONFTLOPBJYBRD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Confirmation Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1479 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.26, ALogP 2.13, HBA 4, HBD 2, PSA 74.83, QED 0.74
Compound (SMILES): Cc1c(O)ccc(-c2[nH]nc(C(=O)O)c2-c2nc3ccccc3s2)c1O
InChIKey: XYJXIVSBKDRSQY-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 15271 nM (pChEMBL 4.820000171661377)
Descriptors: MW 367.39, ALogP 3.77, HBA 6, HBD 4, PSA 119.33, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)Nc1cccc(Cl)c1
InChIKey: GUFALNAJWRRFDJ-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 309.2, ALogP 4.36, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CCOC(=O)Cc1nn(Cc2nc(-c3ccc(C)cc3)cs2)c(=O)c2ccccc12
InChIKey: UDZNHPYAZSXRTI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 419.51, ALogP 3.98, HBA 7, HBD 0, PSA 74.08, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3nccn3C)n2)cc1
InChIKey: RYKHMWWWQDZOBO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.42, ALogP 2.23, HBA 9, HBD 2, PSA 103.77, QED 0.66
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccncc2)cc1
InChIKey: LIXUVTQYCRSIET-ONEGZZNKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 224.31, ALogP 3.32, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)C1COc2ccccc2O1
InChIKey: FQMGUWDZEVQFSX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 377.4, ALogP 3.39, HBA 6, HBD 1, PSA 86.48, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: CWAUVBXTVGRDGJ-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 261.36, ALogP 3.54, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccc(F)cc1
InChIKey: UDYFGFPILZRBOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.39, ALogP 3.29, HBA 6, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): O=C(OC(C(=O)NC1CCCCC1)c1ccccc1)c1ccco1
InChIKey: MHIKKOAYWFREPC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.38, ALogP 3.63, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DEUMLKARTVCBEE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.4, ALogP 2.88, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): COc1ccc(CNc2oc(-c3cccc4ccccc34)nc2C#N)cc1
InChIKey: XVJROJCRXOOIIO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.4, ALogP 4.99, HBA 5, HBD 1, PSA 71.08, QED 0.55
Compound (SMILES): COc1ccc(C(=O)CNc2ccc3ccccc3c2)cc1
InChIKey: MFFGYWRXOCCAPL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.35, ALogP 4.14, HBA 3, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): Cc1sc(NC(=O)C2CCCC2)c(C#N)c1C
InChIKey: SWDFUROZVGINMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.35, ALogP 3.37, HBA 3, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): N#CCCS(=O)(=O)c1nnnn1-c1ccccc1
InChIKey: NSDKNMSBULTPIG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 263.28, ALogP 0.35, HBA 7, HBD 0, PSA 101.53, QED 0.79
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(C)cc4)cc23)cc1
InChIKey: WZELQJGITGFWJD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 504.59, ALogP 7.06, HBA 5, HBD 1, PSA 69.68, QED 0.24
Compound (SMILES): O=C1CC(c2ccccc2)n2nc(NS(=O)(=O)c3ccccc3)nc2N1
InChIKey: DXJSVHBWMQCQDD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 369.41, ALogP 2.01, HBA 6, HBD 2, PSA 105.98, QED 0.73
Compound (SMILES): Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: UBRCBHVOYDSGKZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.51
Compound (SMILES): Cc1cccc(CSCCN=C(S)Nc2ccccc2)c1
InChIKey: WMWUKVGFJMEURD-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 316.5, ALogP 4.63, HBA 2, HBD 2, PSA 24.39, QED 0.35
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: MILGFAGVNDHPGE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.46, ALogP 4.99, HBA 7, HBD 0, PSA 65.22, QED 0.47
Compound (SMILES): CCCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: XFLGLVUNNMSXPT-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 474.58, ALogP 5.35, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): O=C1C2=[N+]([O-])[C@H]3CCCC[C@H]3[N+]([O-])=C2c2ccccc21
InChIKey: CSPAZJUKGODKGZ-NEPJUHHUSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.29, ALogP 1.46, HBA 3, HBD 0, PSA 69.21, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)Cn2ccnc2C)C(=O)CCC1
InChIKey: YAQZJCBPXRACNR-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 337.42, ALogP 3.03, HBA 5, HBD 1, PSA 60.05, QED 0.8
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIKey: PKJLQNZKQMNHAM-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 300.36, ALogP 2.96, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCn1c(COc2ccccc2C)nnc1SCC(=O)CC(=O)Nc1ccccc1OC
InChIKey: LLBBTLGUGWSSDT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 454.55, ALogP 3.88, HBA 8, HBD 1, PSA 95.34, QED 0.35
Compound (SMILES): Cc1ccccc1N=Nc1ccc(O)c2ncccc12
InChIKey: AWCWBBFCPBMIAW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.3, ALogP 4.66, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): Cc1cccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)c1
InChIKey: HQLAJOLXTKDMBN-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 458.55, ALogP 3.55, HBA 7, HBD 2, PSA 115.27, QED 0.4
Compound (SMILES): Brc1c(-c2ccccc2)nc2n1Cc1ccccc1-2
InChIKey: XJRZJTDNCJPTKZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 311.18, ALogP 4.34, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CC(C)c1cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)c(O)c(C(C)C)c1
InChIKey: GWQUSHFBKKWKTE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.45, ALogP 3.41, HBA 6, HBD 3, PSA 117.87, QED 0.61
Compound (SMILES): CCCCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
InChIKey: PPGZGNHYRWAIFO-HTXNQAPBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.58, ALogP 2.75, HBA 6, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(F)cc3)c12
InChIKey: CDOWYMNKXWPDQS-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 343.37, ALogP 3.99, HBA 5, HBD 1, PSA 80.52, QED 0.6
Compound (SMILES): Nc1ccc2[nH]c(-c3ccc(N)c(Cl)c3)nc2c1
InChIKey: OVFFDASNESPTJA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 258.71, ALogP 3.05, HBA 3, HBD 3, PSA 80.72, QED 0.59
Compound (SMILES): CCN(CC)CCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIKey: DNPIORVGMXAAGZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.5, ALogP 2.63, HBA 7, HBD 1, PSA 68.62, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)C2SC(Nc3c(C)cccc3C)=C(C(=O)N3CCOCC3)C2=N)c1
InChIKey: FEKKWERVLUQMGF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.59, ALogP 3.87, HBA 6, HBD 3, PSA 94.52, QED 0.62
Compound (SMILES): CCOC(=O)c1c(N2C(=O)Nc3cc(Cl)c(Cl)cc3N2O)sc2c1CCCCC2
InChIKey: WAJJFWLCCUHQFQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.35, ALogP 5.66, HBA 6, HBD 2, PSA 82.11, QED 0.46
Compound (SMILES): O=C(OCCNC(=O)c1ccc2ccccc2n1)c1ccc(F)cc1
InChIKey: FNODCKRHYGXUCP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 2.96, HBA 4, HBD 1, PSA 68.29, QED 0.57
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1C
InChIKey: UUYUSNTYGICKSX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.33, ALogP 2.61, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: FCWWGEFVHNVTMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.42, ALogP 3.82, HBA 7, HBD 0, PSA 86.97, QED 0.42
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(CC)CC3)cc2)c1
InChIKey: JSNNVLCYCHVEHC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.52, ALogP 4.26, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CCCCCCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: HTWNFNZUKVVENQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.52, ALogP 2.25, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nnc2c3cc(Br)ccc3n(C)c2n1
InChIKey: AAKZCIHQRMMMAC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 547.44, ALogP 4.31, HBA 10, HBD 2, PSA 135.88, QED 0.13
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2ccc(OCCCCN3CCCC3)cc2)cc1
InChIKey: XUJAIESKYRJJQU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.45, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(c2nc(N)c3c(N)nc(SCC(=O)O)cc3c2C#N)CC1
InChIKey: GREDNHREVCFGKQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 430.49, ALogP 1.62, HBA 10, HBD 3, PSA 168.45, QED 0.45
Compound (SMILES): CC(C)CC(=O)NC(=S)NCc1ccccc1
InChIKey: ZGRLBNKGZJYPTJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 250.37, ALogP 2.22, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1-c1ccccc1
InChIKey: FZCHOVNPTGVERJ-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 499.61, ALogP 4.41, HBA 7, HBD 1, PSA 105.67, QED 0.48
Compound (SMILES): COc1ccc(C(=O)NC(=S)NC2CCCCC2)cc1
InChIKey: FZVDXGHGCAXVSS-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 292.4, ALogP 2.63, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CCOc1ccc(C2CC(c3c(O)oc4ccccc4c3=O)=NN2c2ccccc2)cc1OC
InChIKey: GAFJTBGADZCFPT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.5, ALogP 5.26, HBA 7, HBD 1, PSA 84.5, QED 0.43