lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)c1ccccc1OCCOCCOc1ccccc1P(=O)(O)O
InChIKey: VNLLHKJEJCWEMW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 418.28, ALogP 0.77, HBA 5, HBD 4, PSA 142.75, QED 0.32
Compound (SMILES): Fc1ccc(-n2c(S)nc3cccnc32)cc1
InChIKey: WFANQUTVWCMOMY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 245.28, ALogP 2.85, HBA 4, HBD 1, PSA 30.71, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(C)cc(C)cc23)CC1
InChIKey: LWEWLNJRHDOSHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.39, ALogP 3.54, HBA 5, HBD 0, PSA 58.56, QED 0.8
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIKey: LFJWCELBQJQVED-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.5, ALogP 4.98, HBA 4, HBD 0, PSA 45.92, QED 0.54
Compound (SMILES): Clc1ccccc1Cn1c(/C=C/c2ccco2)nc2ccccc21
InChIKey: WSBJYAAZCOMDLJ-VAWYXSNFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.81, ALogP 5.5, HBA 3, HBD 0, PSA 30.96, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cccs1
InChIKey: VDJWEIFIJVHTSB-VBKFSLOCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 4.02, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)c3[nH]nc4c3CCCC4)C2)cc1OC
InChIKey: UAIYSUYJKAYOLE-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 397.48, ALogP 3.04, HBA 5, HBD 1, PSA 84.52, QED 0.78
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)c(Nc3ccccc3)n2c1
InChIKey: UHEVZSDTCDUBNF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.37, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): O=C(N/C=C/c1ccccc1)c1ccccc1
InChIKey: RNBKFNSCTAFHCN-VAWYXSNFSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 223.28, ALogP 3.09, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(C2CCN(C(=O)c3cnn(-c4cccc(Cl)c4)c3C3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIKey: CAYWVOGMWXSVJW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 549.12, ALogP 6.58, HBA 5, HBD 0, PSA 67.67, QED 0.37
Compound (SMILES): CCCc1nc(SCC(=O)Nc2cc(C)on2)c2ccccc2n1
InChIKey: MQSYQADINVVTLN-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 = 31620 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 3.61, HBA 6, HBD 1, PSA 80.91, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(=O)OCCNC(=O)c2c(Cl)nc3ccccn23)cc1
InChIKey: ZWGJNERVOHMPPI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.88, ALogP 3.87, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(C)c(Cl)c(C)c1C#N
InChIKey: QAKALAFQCQTKDQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.86, ALogP 3.74, HBA 6, HBD 1, PSA 92.08, QED 0.62
Compound (SMILES): COc1ccc(CN2CSC(=S)N(Cc3ccc(OC)cc3)C2)cc1
InChIKey: WFLVKCLJXXUYGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.53, ALogP 3.95, HBA 5, HBD 0, PSA 24.94, QED 0.71
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)o1
InChIKey: BFIFTWSAMIFVIT-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 281.36, ALogP 3.76, HBA 4, HBD 1, PSA 75.84, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1Cn1cccn1
InChIKey: RAPZOHZHGLVFMN-QGOAFFKASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.41, ALogP 4.15, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: AXLDDOYOBCYKSH-SFQUDFHCSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 354.38, ALogP 3.07, HBA 4, HBD 1, PSA 71.35, QED 0.45
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Br
InChIKey: NDDSYHWJDDEYBU-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 365.18, ALogP 4.01, HBA 4, HBD 1, PSA 81.47, QED 0.64
Compound (SMILES): COc1cc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(F)cc2)ccc1O
InChIKey: QZINTYDNAUQPGJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.45, ALogP 4.99, HBA 4, HBD 2, PSA 78.45, QED 0.48
Compound (SMILES): N#Cc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: DZSZJGUENGYDGV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 245.29, ALogP 3.41, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NC(C)Cc3cnccn3)no2)c(Cl)c1
InChIKey: KINVSUQCCJWDMJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.84, ALogP 3.07, HBA 7, HBD 1, PSA 99.37, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(Nc4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: HWAYWXRSVANSSV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.49, ALogP 3.21, HBA 6, HBD 1, PSA 78.95, QED 0.55
Compound (SMILES): CSc1n[nH]c(NC(=O)c2cc(F)c(F)c(F)c2F)n1
InChIKey: LAXJLDNXVQGSTF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.24, ALogP 2.34, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCc3ccccc3)c(O)c2c1
InChIKey: GQPRAORODVEHEE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.53, ALogP 2.94, HBA 5, HBD 2, PSA 99.6, QED 0.58
Compound (SMILES): Cc1nc(N)sc1C(=O)N1N=N1
InChIKey: NRSPGAQLTQKASF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 183.2, ALogP 0.77, HBA 6, HBD 1, PSA 83.71, QED 0.7
Compound (SMILES): O=C(Cc1cccs1)Nc1ccccn1
InChIKey: WELHRMTUCZNIGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 218.28, ALogP 2.32, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3)C(C)C)CC2)cc1
InChIKey: FXAKQKZPBJHHKJ-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 479.04, ALogP 4.11, HBA 4, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): CC1=CN2C(=N)/C(=C\c3cn(CCCOc4ccccc4)c4ccccc34)C(=O)N=C2S1
InChIKey: PMTIBESCFQQNOG-OMYHDSEFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.54, ALogP 5.28, HBA 5, HBD 1, PSA 70.68, QED 0.42
Compound (SMILES): COCc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: BEOLHOQREKVUCY-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 339.83, ALogP 3.8, HBA 6, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: WHGSAADJYHMTSQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 540.69, ALogP 2.07, HBA 7, HBD 2, PSA 117.61, QED 0.33
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3CC[C@@H]12
InChIKey: PCGFASDDDLYJAC-OUYLIEOQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.52, ALogP 2.29, HBA 6, HBD 2, PSA 99.43, QED 0.31
Compound (SMILES): CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)cc1
InChIKey: LTLBZXAVYNJTAK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 3.01, HBA 7, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)CCCC(=O)N(CC(=O)NCCc2ccccc2)Cc2ccc(F)cc2)no1
InChIKey: GTHCUPOOKFAGRW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.54, ALogP 3.62, HBA 5, HBD 2, PSA 104.54, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: OUPFBMURMOHKSS-MDZDMXLPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.5, ALogP 5.08, HBA 5, HBD 2, PSA 67.16, QED 0.37
Compound (SMILES): CCOc1ncccc1C(=O)NCc1ccc(OC)cc1
InChIKey: XSLKPANBWVKEEO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 286.33, ALogP 2.42, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1
InChIKey: LSXDTBUTMXSXKT-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 430.53, ALogP 4.38, HBA 4, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1
InChIKey: JCQGIWPWMPJQBA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.54, ALogP 3.26, HBA 3, HBD 1, PSA 60.85, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1
InChIKey: KOKDVHCQXPDERJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.45, ALogP 1.18, HBA 10, HBD 1, PSA 124.91, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cn1
InChIKey: BNGSYLQFZPCEHU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 4.31, HBA 4, HBD 2, PSA 72.48, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccccc3)n2)cc1
InChIKey: JGKGQDBPVPMVFP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.39, ALogP 1.93, HBA 8, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): CC(=O)c1ccc2c(c1)N(C)c1ccccc1S2
InChIKey: DGQXIDAJSBKRMJ-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 255.34, ALogP 4.12, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCC4=CCCCC4)ccc23)c(C)c1
InChIKey: HXQHEHNNFLOAQY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 429.59, ALogP 6.45, HBA 4, HBD 1, PSA 46.4, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(CN1CCN(C(=O)OCC)CC1)c(O)c1ccccc12
InChIKey: ATHDXGIEWLVIJY-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.5, ALogP 4.05, HBA 7, HBD 1, PSA 92.45, QED 0.6
Compound (SMILES): COC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2)C1
InChIKey: UAAAHVSYSDWUIX-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 319.4, ALogP 1.78, HBA 4, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): CCc1ccc2oc(-c3cc(NC(=O)c4cccnc4)cc(C)c3O)nc2c1
InChIKey: BCRFKNLILJPMAA-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 373.41, ALogP 4.72, HBA 5, HBD 2, PSA 88.25, QED 0.51
Compound (SMILES): NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccccc2)c2cccc(F)c2)c1N
InChIKey: JURSJAQTAGKNKS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.46, ALogP 1.93, HBA 6, HBD 3, PSA 131.41, QED 0.53
Compound (SMILES): CCCCOc1ccc2c(c1)/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2
InChIKey: LVASCKDWIHPUMG-SEYXRHQNSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 363.63, ALogP 5.12, HBA 4, HBD 1, PSA 64.4, QED 0.43
Compound (SMILES): Cc1ccc(/C=C/c2nnc(-c3ccc(C)cc3)o2)cc1
InChIKey: GGTZYUBYLVSZEV-FMIVXFBMSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.34, ALogP 4.52, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCCCC(=O)NNC(=S)NC(=O)c1ccc(C)cc1
InChIKey: ASVYLSLJHPYBNG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.39, ALogP 1.82, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: XAAPBSMNJPRNNC-BDMLFTSDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.63, ALogP 8.32, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIKey: DAYTWLNFZYLLIE-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.44, ALogP 3.36, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): CC(=O)/C=C/c1ccccc1Oc1c(F)c(F)nc(F)c1F
InChIKey: OQNGXAXCGMXUEZ-VOTSOKGWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.23, ALogP 4.03, HBA 3, HBD 0, PSA 39.19, QED 0.49
Compound (SMILES): CCCOc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O
InChIKey: NGSAPFRFYWZVNF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 3.24, HBA 4, HBD 3, PSA 79.46, QED 0.75
Compound (SMILES): CCN(C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1)c1ccccc1
InChIKey: GFTMQEOOIVMCDI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.5, ALogP 3.91, HBA 8, HBD 0, PSA 86.92, QED 0.47
Compound (SMILES): Clc1ccccc1-c1nccc(NCCN2CCOCC2)n1
InChIKey: IXXGHQIWFRZYAB-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 318.81, ALogP 2.54, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: FQOITVYFRAXELU-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 271.34, ALogP 2.73, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)ccc1F
InChIKey: ALVNSANPKJTLTL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.35, ALogP 3.41, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): Cc1cc2n(n1)C(c1ccco1)Nc1ccccc1-2
InChIKey: CCFNZULHMPHRDU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.29, ALogP 3.42, HBA 4, HBD 1, PSA 42.99, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)N2CCN(C(=O)c3cccc(C)c3)C(C)C2)c1
InChIKey: YJDQQMAXDUHPEM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.44, ALogP 3.29, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)COC(=O)c1ccccc1O
InChIKey: PDJBXQDOODBEQR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.28, ALogP 2.44, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): COC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(O)cc12
InChIKey: DFBRNJXUGMDEBP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 3.74, HBA 4, HBD 1, PSA 51.46, QED 0.73
Compound (SMILES): COc1ccc(-c2c3c(cc(C)[n+]2[O-])oc2ccc(OC)cc23)cc1
InChIKey: DIPRAFIKGBYDDD-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 335.36, ALogP 4.21, HBA 4, HBD 0, PSA 58.54, QED 0.42
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: HXZVPKSVKHSKQJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 81184 nM (pChEMBL 4.090000152587891)
Descriptors: MW 364.47, ALogP 4.32, HBA 4, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): COCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1
InChIKey: DZSKWFGKGSLTTF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1804.31 nM (pChEMBL 5.739999771118164)
Descriptors: MW 374.8, ALogP 3.64, HBA 6, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccncc1)CCCCC2
InChIKey: NZPZJNXVCNJHSB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 264.33, ALogP 2.87, HBA 4, HBD 1, PSA 75.59, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: QTZDNXLIZGFXQJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.94, ALogP 4.47, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1
InChIKey: AXOWKJQUBZOAAP-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 342.42, ALogP 3.45, HBA 3, HBD 2, PSA 79.03, QED 0.76
Compound (SMILES): CCc1c(C)nc2ncnn2c1Nc1ccc(C(C)=O)cc1
InChIKey: ZBOIGYATSULAGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.35, ALogP 2.94, HBA 6, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): CC(=O)N1CCOc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c(Cl)cc21
InChIKey: AMRVMPYBECACCW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.82, ALogP 3.9, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): Cc1ccc(SCc2nc(N)nc(Nc3ccccc3C)n2)c(C)c1
InChIKey: FQJAGTFWEWVROL-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.48, ALogP 4.41, HBA 6, HBD 2, PSA 76.72, QED 0.66
Compound (SMILES): CC(NO)C(C)(C)NO.Cl
InChIKey: DSXVLLHGFOIFGP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 134.18, ALogP 0.11, HBA 4, HBD 4, PSA 64.52, QED 0.41
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)cc1
InChIKey: KZYUHNSMYRDTKW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.48, ALogP 4.46, HBA 3, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): CCOc1ccc(NC(=O)CSc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: SWVHVHIECOEGQD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 529.04, ALogP 5.96, HBA 7, HBD 1, PSA 98.5, QED 0.27
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: OAVSPOTVYPGTAW-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 529.57, ALogP 2.69, HBA 9, HBD 1, PSA 137.27, QED 0.41
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BFSDTWFCIZVAJV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.36, ALogP 2.19, HBA 5, HBD 3, PSA 144.43, QED 0.57
Compound (SMILES): CCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)n(C)c1=O
InChIKey: FLRLYYQSYXNMIB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.43, ALogP -0.03, HBA 8, HBD 2, PSA 133.26, QED 0.75
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: SGULPJOIDHXXTH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.43, ALogP 2.39, HBA 5, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): CN(C)c1cc(Cl)c2nonc2c1N
InChIKey: UZRWNDUAEJYSCT-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 21114.3 nM (pChEMBL 4.670000076293945)
Descriptors: MW 212.64, ALogP 1.52, HBA 5, HBD 1, PSA 68.18, QED 0.73
Compound (SMILES): Clc1ccc(C2Nc3cccc4cccc(c34)N2)cc1Cl
InChIKey: PNPZNBSCKVIFFJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 315.2, ALogP 5.68, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-GTCVFCFLSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): COc1cccc(-c2[nH]c(C(=O)NCC3CCCO3)cc3c4ccccc4nc2-3)c1
InChIKey: KMAREPQCUSHBQE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.47, ALogP 4.25, HBA 4, HBD 2, PSA 76.24, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(=O)n4nc(Nc5ccccc5OC)sc4nc3c2)c1
InChIKey: ZHZCHZJNBOUIAQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.51, ALogP 4.32, HBA 9, HBD 2, PSA 106.85, QED 0.38
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)N2CCCCCC2)c1C
InChIKey: JJLSXJUIHYRBOV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.42, ALogP 2.83, HBA 5, HBD 1, PSA 72.63, QED 0.87
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=N)N2O1
InChIKey: YLLIPGGBIYYOMX-FMVWKBIMSA-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 353.77, ALogP 4.05, HBA 4, HBD 1, PSA 78.89, QED 0.83
Compound (SMILES): CSc1cccc(CNC(=O)CC2C(=O)NCCN2CC(C)(C)C)c1
InChIKey: CMCTZPXYEXYAAU-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 363.53, ALogP 2.26, HBA 4, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(C(C)C)=NC(C)(C)C2.Cl
InChIKey: BJQPGOPKWMGMGH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.37, ALogP 3.48, HBA 3, HBD 0, PSA 30.82, QED 0.83
Compound (SMILES): Cc1cc(C(=O)NCCc2ccccc2)ccc1[N+](=O)[O-]
InChIKey: KSWVEJCNDLBGEB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.31, ALogP 2.88, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCCn2c(=O)c3cccn3c3ccccc32)c1
InChIKey: GVSGEBGNFNEILJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.46, ALogP 4.29, HBA 4, HBD 1, PSA 55.51, QED 0.57
Compound (SMILES): Cc1ccc2nc(N=C(N)N)nc(C)c2c1
InChIKey: DXEIEBNCIPTQFP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.26, ALogP 1.15, HBA 3, HBD 2, PSA 90.18, QED 0.55
Compound (SMILES): CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c2c1C=CCC2
InChIKey: DBKSBBHYRBMHSZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 476.52, ALogP 4.14, HBA 6, HBD 2, PSA 84.5, QED 0.65