lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1
InChIKey: ZTJRGTUVJNIGIL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 497.56, ALogP 3.14, HBA 9, HBD 2, PSA 132.28, QED 0.38
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCOCC1
InChIKey: VMIRXFZOESFYDS-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 376.34, ALogP 2.89, HBA 5, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): CN1CCCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1.Cl
InChIKey: VAUJVPFWHWSGNF-CVDVRWGVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.23, ALogP 3.17, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)n2)o1
InChIKey: UVTLQYLBIYMCDX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.44, ALogP 5.63, HBA 4, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): Cn1ncc(Cl)c1C(=O)Nc1ccc(Cl)cn1
InChIKey: JXMJBVYFPATXES-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 565 nM (pChEMBL 6.25)
Descriptors: MW 271.11, ALogP 2.37, HBA 4, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): O=C(CCn1ccc2ccccc21)Nc1ccc(N2CCOCC2)cc1
InChIKey: OQBUJZIRZXUAAQ-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 349.43, ALogP 3.51, HBA 4, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cc1ccc(C)c(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: BGHBELBDICDOAD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.48, ALogP 3.94, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)Cn2c(=O)n3nc(-c4cccc(C)c4)nc3c3ccccc32)c1
InChIKey: QWAKENFAHFVROA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 453.5, ALogP 3.34, HBA 7, HBD 1, PSA 90.52, QED 0.43
Compound (SMILES): COc1ccc(-c2nc3sc(CCNC(=O)c4cccc(C(F)(F)F)c4)c(C)n3n2)cc1
InChIKey: SVRDMWNTDINLJX-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 460.48, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: ZXGRUCREYUTPOI-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 363.36, ALogP 4.78, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): COC(=O)c1cc(OC)c(OC)c(OC)c1N
InChIKey: UPVUQELOASQBMY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 241.24, ALogP 1.08, HBA 6, HBD 1, PSA 80.01, QED 0.63
Compound (SMILES): COc1ccccc1CNC(=O)C1CCCN(c2nnc(-n3c(C)ccc3C)s2)C1
InChIKey: HLRWGESYEWPDMS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 425.56, ALogP 3.49, HBA 7, HBD 1, PSA 72.28, QED 0.65
Compound (SMILES): O=C(NC1CC(=O)c2sccc21)c1ccc(Cl)cc1Cl
InChIKey: SBBSYDJACJBNAS-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 326.2, ALogP 4.11, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3o2)c(OC)cc1Cl
InChIKey: RITDXXBMPCGLFR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.76, ALogP 4.36, HBA 4, HBD 1, PSA 60.7, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1[C@@H](O)[C@]2(O)c3ccccc3O[C@]2(c2ccccc2)[C@H]1c1ccccc1
InChIKey: QSUBRYUSQMVPMZ-YLWPMPOJSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 402.45, ALogP 3.11, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): CN(CCCC(=O)Nc1nccs1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YWGLXXUNDUYRRT-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 373.89, ALogP 2.84, HBA 5, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O
InChIKey: BEDQUUBBDQKKCL-KGENOOAVSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.46, ALogP 3.16, HBA 6, HBD 1, PSA 113.09, QED 0.34
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21
InChIKey: MFHVDJWVQFUXAH-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 346.39, ALogP 2.91, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): Br.C=CCN1C(c2ccc(Br)cc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: STAVKLXYPVXGRT-SIZUISDESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 547.48, ALogP 5.29, HBA 8, HBD 0, PSA 70.21, QED 0.31
Compound (SMILES): CCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O
InChIKey: CWYYNIAJZUWKJP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.49, ALogP 3.98, HBA 6, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIKey: WGWQKBOKWUZMSO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.75, ALogP 3.92, HBA 3, HBD 0, PSA 31.23, QED 0.8
Compound (SMILES): Cc1ccc(SCc2cc(O)nc(N3CCN(C)CC3)n2)cc1
InChIKey: XJNWVZMGXFJFFY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.46, ALogP 2.53, HBA 6, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): C=CCOc1ccccc1CNc1ccc2[nH]c(O)nc2c1
InChIKey: HZRIOCJUOAJUNZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.34, ALogP 3.45, HBA 4, HBD 3, PSA 70.17, QED 0.61
Compound (SMILES): CCc1cccc(NC(=O)c2cn3c4c(ccc(Cl)c4c2=O)OC(C)C3)c1
InChIKey: YLRUTUWTKAWBCW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.85, ALogP 4.25, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): ONc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F
InChIKey: VWCLOAHMUSKHSW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.17, ALogP 3.11, HBA 5, HBD 2, PSA 62.97, QED 0.66
Compound (SMILES): CCn1cc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)c(C)n1
InChIKey: UFQMGONFTNSGEV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.36, ALogP 2.07, HBA 7, HBD 1, PSA 86.97, QED 0.92
Compound (SMILES): CCN1/C(=C\C=C(C(C)=O)C(C)=O)Sc2ccccc21
InChIKey: TWMFLRXNNMQWSM-MHWRWJLKSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 8834 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.38, ALogP 3.56, HBA 4, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): CCN1C(NCCOC)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: XABZTVRZBZFTFX-BMFZPTHFSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.43, ALogP 1.83, HBA 6, HBD 1, PSA 63.16, QED 0.64
Compound (SMILES): COc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1OC
InChIKey: BOPGRQBIYMSRPT-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 356.33, ALogP 3.06, HBA 8, HBD 0, PSA 85.07, QED 0.67
Compound (SMILES): N=C1N=C(Nc2ccccc2)c2ccccc21
InChIKey: LTBKHBIPKHIHLF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 221.26, ALogP 2.88, HBA 2, HBD 2, PSA 48.24, QED 0.76
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: GBMAULMSKZESDH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.41, ALogP 2.48, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1
InChIKey: CDXJELGQIMSWOQ-RMKNXTFCSA-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 258.34, ALogP 3.96, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)C2CCCC2)c1
InChIKey: JRVGFIDNSQBKPW-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.51, ALogP 2.79, HBA 4, HBD 2, PSA 91.4, QED 0.75
Compound (SMILES): Cc1ccc(CNS(=O)(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: DJYGYJZNSZPICF-CMDGGOBGSA-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 331.39, ALogP 2.81, HBA 4, HBD 1, PSA 64.63, QED 0.91
Compound (SMILES): O=C(NCc1ccccn1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIKey: QOZKTDNSGKLGOC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.5, ALogP 5.89, HBA 3, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1
InChIKey: ACHHNNCGMHNGDA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.18, ALogP 4.2, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CCn1c2c(c3cc(OCC(C)C)ccc31)CCCC2=O
InChIKey: FZLYKFUMUJEPAX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.39, ALogP 4.22, HBA 3, HBD 0, PSA 31.23, QED 0.84
Compound (SMILES): Cc1cccc(CCN(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccnc2)c1
InChIKey: QVKGSHBYUGSZDC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 475.66, ALogP 5.26, HBA 4, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)o1
InChIKey: HICCDNBJRRVZRN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.58, ALogP 4.51, HBA 6, HBD 0, PSA 85.53, QED 0.52
Compound (SMILES): CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1sccc1C#N
InChIKey: GUMZBQAQADQNLX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.47, ALogP 2.25, HBA 8, HBD 2, PSA 121.43, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c(NC(=O)c2cccs2)c(-c2ccccc2Cl)c1=O
InChIKey: JSSHWHHEDBYRRW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.91, ALogP 5.18, HBA 5, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1F
InChIKey: HDRTZVWPJULCJC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 515.59, ALogP 1.9, HBA 7, HBD 1, PSA 130.16, QED 0.48
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(Nc3ccccc3)nc3ccccc23)cc1OC
InChIKey: UWZSNGIPSVLSRT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.5, ALogP 4.97, HBA 5, HBD 2, PSA 72.48, QED 0.42
Compound (SMILES): COc1ccc2c(C(=O)CN3CCN(CCO)CC3)c[nH]c2c1
InChIKey: HHCYXGOOQOFQMJ-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 317.39, ALogP 0.97, HBA 5, HBD 2, PSA 68.8, QED 0.78
Compound (SMILES): O=C1CCN(Cc2ccccc2)CCN1[C@H](CSc1ccccc1)c1ccccc1
InChIKey: LHYOTEUXPODRMQ-RUZDIDTESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.59, ALogP 5.25, HBA 3, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc1OC
InChIKey: UXANYJQFQFBTRR-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 402.45, ALogP 5.03, HBA 5, HBD 0, PSA 66.01, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO
InChIKey: MIWUTEVJIISHCP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP -0.21, HBA 7, HBD 4, PSA 119.1, QED 0.37
Compound (SMILES): NC(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: SWGSNYQISNHHMF-JYRVWZFOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.32, ALogP 0.95, HBA 6, HBD 3, PSA 134.74, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCCN(c2ncccn2)C1
InChIKey: UROSSZFQQINFKF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 374.44, ALogP 4.12, HBA 5, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)c1
InChIKey: CSHSUAHVEGNHRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.43, ALogP 2.32, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCOc1ccccc1N1CCN(CC(=O)Nc2nnc(CC)s2)CC1
InChIKey: BLULFWNEVNWQJL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.5, ALogP 2.26, HBA 7, HBD 1, PSA 70.59, QED 0.8
Compound (SMILES): COc1cc(OC)cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1
InChIKey: GOAJHOOZVXXTKZ-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 364.38, ALogP 1.66, HBA 7, HBD 2, PSA 116.95, QED 0.72
Compound (SMILES): CN(C)c1ccc(-c2cc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)ccc2F)cc1
InChIKey: BRJJFXGRPIFTKK-BTIIJPOSSA-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 454.59, ALogP 6.61, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): N#Cc1nc(-c2ccccc2F)oc1N1CCCC1
InChIKey: YDCFUQGYWYZIJT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.27, ALogP 2.95, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): CC(=O)c1sc(NC(=O)c2cccs2)nc1C
InChIKey: QSOXBOWSSRQVSF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.35, ALogP 2.97, HBA 5, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Cc2ccc(NS(=O)(=O)CC)cc2)cc1
InChIKey: MVLYSBYAJPLNHC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.51, ALogP 2.8, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)CC1
InChIKey: JEYAABFEDXPSPW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=C1CSC(=O)N1
InChIKey: ZXFPGFBEAAFTOL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 264.35, ALogP 3.31, HBA 4, HBD 2, PSA 61.69, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(Nc3ccc(C)cc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIKey: LCLWMCCTKNNGJV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 510.61, ALogP 5.9, HBA 7, HBD 2, PSA 98.49, QED 0.3
Compound (SMILES): CCCCCCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C
InChIKey: TWNCXDMCQKESMR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.56, ALogP 5.13, HBA 7, HBD 0, PSA 53.46, QED 0.29
Compound (SMILES): COc1cccc(COC(=O)c2nn(-c3ccccc3)nc2N)c1
InChIKey: PVXSYGKEPLNOTR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.34, ALogP 2.22, HBA 7, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4ccc(C)cc4)nc4cccnc43)c(C)o2)cc1OC
InChIKey: AQJJJYFATZTGHV-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.6, ALogP 6.06, HBA 8, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): Cc1cc(C)c2c(CN3CCC(C)CC3)cc(=O)oc2c1
InChIKey: ZIARRVOVIIMKBW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.39, ALogP 3.64, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): O=C(CC1C(=O)N(c2ccccc2)C(=S)N1c1ccccc1)c1ccc(Br)cc1
InChIKey: ZSJGBXSGVTXCSJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.37, ALogP 5.23, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): CCn1c(S)nc2ccccc21
InChIKey: UAVKJJWZLWPSMK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 178.26, ALogP 2.34, HBA 3, HBD 1, PSA 17.82, QED 0.66
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)Cn1c(=O)cnc2ccccc21
InChIKey: RYGRVCFTUGBIAM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.37, ALogP 1.63, HBA 5, HBD 1, PSA 84.3, QED 0.74
Compound (SMILES): O=C(NC(=S)Nc1nc2ccccc2s1)c1ccco1
InChIKey: SVDFLZGNYXROFG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.37, ALogP 3.02, HBA 5, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): Cc1cc(-c2ccccc2)nc(O)c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WMKRKXOCIJXGEG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 359.83, ALogP 4.25, HBA 4, HBD 1, PSA 67.26, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)c1C
InChIKey: JRTLNKQRLGVAAB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 417.51, ALogP 2.83, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): COc1ccc(NC2(c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: FKGBNJGNLSFMAF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.83, ALogP 4.74, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCCC1)C1CCCCC1
InChIKey: QQXBIXLVIFJHLJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.5, ALogP 4.04, HBA 4, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccccn1
InChIKey: JLUXAQQYENDYCX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.37, ALogP 1.75, HBA 6, HBD 1, PSA 91.61, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC
InChIKey: MYWGABFUFPKNBK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.46, ALogP 3.67, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): CN(C)CCNc1ncnc2ccccc12.Cl
InChIKey: LCWAKRKCZMZYST-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 216.29, ALogP 1.6, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): Cc1nn(CC(=O)NCCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: SRIJFCIIUHGMEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.5, ALogP 2.62, HBA 7, HBD 1, PSA 81.81, QED 0.53
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1
InChIKey: NJCHLHWPFQARDN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 473.62, ALogP 3.73, HBA 5, HBD 2, PSA 109.57, QED 0.43
Compound (SMILES): COCCNC(=O)C(=O)Nc1cccc(Br)c1
InChIKey: ZOHIINRBQDAMGS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.14, ALogP 1.15, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cccc(F)c2)CC3)c1
InChIKey: IGDCBOBYXGGGHF-UHFFFAOYSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.49, ALogP 4.25, HBA 3, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): C=CCn1c(NC)cc(=O)n(C)c1=O
InChIKey: QPVLGHKPCXACPD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 195.22, ALogP -0.23, HBA 5, HBD 1, PSA 56.03, QED 0.68
Compound (SMILES): Cc1ccc(CNCC2CCCO2)s1.Cl
InChIKey: SSIPJLOTDQKKCI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 211.33, ALogP 2.33, HBA 3, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): Nc1nc(-c2cccs2)cs1
InChIKey: XRNPDKQNHIKARG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 182.27, ALogP 2.45, HBA 4, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): COc1ccc(-c2cn3ccc4ccccc4c3n2)cc1
InChIKey: ZYWYGWRRHDDHSN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.32, ALogP 4.16, HBA 3, HBD 0, PSA 26.53, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCC4CCCO4)c3)c3ccccc23)cc1
InChIKey: MRBKMKPCTAIGPK-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 531.64, ALogP 4.76, HBA 7, HBD 3, PSA 122.31, QED 0.3
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CC#N)c2C)c1
InChIKey: QHNSGIYVJVKIDL-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.36, ALogP 2.76, HBA 7, HBD 0, PSA 98.39, QED 0.6
Compound (SMILES): CCCCCC(C)NC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: YYFPOZSPRNNRKJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.62, ALogP 2.59, HBA 5, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)NCCCCc2ccccc2)c1
InChIKey: QTPSETXAOYTONC-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 282.39, ALogP 4.14, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)c(C)c1
InChIKey: KWKDINVTDZGBHV-UZLDWMDBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.48, ALogP 4.29, HBA 5, HBD 0, PSA 70.83, QED 0.45
Compound (SMILES): CN(c1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1)S(C)(=O)=O
InChIKey: JNRNSBINLGNSBE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 545.73, ALogP 3.95, HBA 5, HBD 1, PSA 103.86, QED 0.54
Compound (SMILES): COc1cc(C)c(CNc2ccc(OC)c(OC)c2)cc1C
InChIKey: HTINYGJUDBUCFN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.39, ALogP 3.94, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): Cc1cc(C)cc(C(=O)NCC(c2ccc(N(C)C)cc2)N2CCCC2)c1
InChIKey: YOFFQNVGVWUJRB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.52, ALogP 3.94, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Cc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1
InChIKey: NMICZCLVNUHPSS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.39, ALogP 3.44, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): CCCn1nnnc1-c1ccc(Cl)cc1
InChIKey: QYJASCFIEIXHPW-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 222.68, ALogP 2.4, HBA 4, HBD 0, PSA 43.6, QED 0.8
Compound (SMILES): CCCc1nc(SCC(=O)Nc2ccccc2OC)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: LAQDZVVOXGEPOJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.5, ALogP 1.72, HBA 9, HBD 1, PSA 108.11, QED 0.45