lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1
InChIKey: WPLCPWVULUKSNO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.52, ALogP 3.67, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CC(=O)c1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: ARPSZEXXEGETMP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.45, ALogP 1.89, HBA 7, HBD 0, PSA 114.89, QED 0.29
Compound (SMILES): CCc1nn(-c2cc(Oc3ccccc3)nc(-c3ccccc3)n2)c(N)c1C#N
InChIKey: CJDUSKDZAJQDLX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 382.43, ALogP 4.14, HBA 7, HBD 1, PSA 102.64, QED 0.56
Compound (SMILES): COc1cccc(-c2nnc(SC(C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2C)c1
InChIKey: LWSNXDZVZKSTKY-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 454.56, ALogP 5.69, HBA 6, HBD 1, PSA 72.8, QED 0.25
Compound (SMILES): CCCCCCn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ACRRTNCMXDOPHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.48, ALogP 2.75, HBA 6, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): C=CCOc1ccc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)cc1
InChIKey: NNNBOIKCPUTZTJ-QINSGFPZSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 362.48, ALogP 2.7, HBA 6, HBD 0, PSA 42.01, QED 0.46
Compound (SMILES): Oc1nc(C2CCCCC2)nc2ccccc12
InChIKey: MEWDLKFIQDINLZ-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 228.29, ALogP 3.38, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): COc1cc(C(=O)Nc2nc3ccccc3[nH]2)cc(OC)c1OC
InChIKey: LUIBWENXBNYLOU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 2.84, HBA 5, HBD 2, PSA 85.47, QED 0.75
Compound (SMILES): C(#CCN1CCOCC1)COCC#Cc1ccccc1.Cl
InChIKey: PBCFHQFJBKVOQB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 269.34, ALogP 1.39, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): COc1ccc(F)cc1C(=O)C1CCCN(Cc2cn(C)c3ccccc23)C1
InChIKey: URHPYQXCXXUSFX-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 380.46, ALogP 4.42, HBA 4, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): COC(=O)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIKey: UUEWUJKNVBLHIZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.41, ALogP 1.02, HBA 7, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCc2ccccc21
InChIKey: WQVWCNGGJFMCEF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 267.28, ALogP 2.62, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)Nc1ccccc1F
InChIKey: OITMWHIHBBQUSF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.43, ALogP 3.94, HBA 6, HBD 2, PSA 83.98, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCCC2)cc1
InChIKey: WVDOYECEGDNFGF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.41, ALogP 2.75, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): N#C/C(=C/c1ccccc1)c1nn(CCO)c(N)c1C#N
InChIKey: YYMAOMQXVYFXEW-WQLSENKSSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 6546 nM (pChEMBL 5.179999828338623)
Descriptors: MW 279.3, ALogP 1.39, HBA 6, HBD 2, PSA 111.65, QED 0.82
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: WXZZVCCEVUXFLB-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 431.91, ALogP 5.45, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIKey: GYZYDVPKNFGKKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.48, ALogP 4.1, HBA 5, HBD 1, PSA 75.02, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1
InChIKey: JIMMVIPBLRQVGB-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 465.48, ALogP 5.49, HBA 5, HBD 0, PSA 63.39, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)no2)cc1
InChIKey: YAJBQUYSLXVFSB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.52, ALogP 4.03, HBA 6, HBD 0, PSA 68.04, QED 0.53
Compound (SMILES): COc1cccc(NC(=O)CN2CCc3ccccc3C2)c1
InChIKey: HKJRMOGVNNTONV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIKey: ROMZKHRNOQGZJK-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 266.37, ALogP 2.25, HBA 3, HBD 1, PSA 58.53, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)c1ccco1)CC2
InChIKey: GBDGUJHKJKZIJE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 411.43, ALogP 4.25, HBA 5, HBD 0, PSA 61.14, QED 0.61
Compound (SMILES): CN(C(=O)Nc1ccccc1)C1CCCc2ccccc21
InChIKey: YDLFYKWVVWCKKW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.37, ALogP 4.23, HBA 1, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)sc2n1
InChIKey: LLOLPHGZUCTBJH-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 427.49, ALogP 1.72, HBA 9, HBD 1, PSA 98.06, QED 0.68
Compound (SMILES): CCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1
InChIKey: CBPSIGVYKJTUOX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.55, ALogP 4.38, HBA 6, HBD 0, PSA 62.47, QED 0.34
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cnn2cccnc12
InChIKey: WLPPONOPBLHVFO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.29, ALogP 1.77, HBA 6, HBD 1, PSA 85.59, QED 0.74
Compound (SMILES): CCN(CCn1cccn1)Cc1nc(-c2cc(OC)ccc2OC)oc1C
InChIKey: FEINOYAROOXRAL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.45, ALogP 3.39, HBA 7, HBD 0, PSA 65.55, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1
InChIKey: UBUSEYYAPNPONT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.41, ALogP 3.32, HBA 6, HBD 2, PSA 77.99, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: GCMYIKYYGJKGEC-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 403.4, ALogP 4.54, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): Cc1ccc(-c2csc3ncnc(NCCN4CCOCC4)c23)cc1
InChIKey: DLWFEKNOTMFPDS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.48, ALogP 3.41, HBA 6, HBD 1, PSA 50.28, QED 0.76
Compound (SMILES): CCOc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)O)c2c1
InChIKey: CWKAMDYAZQXJBS-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 353.37, ALogP 4.02, HBA 5, HBD 1, PSA 77.88, QED 0.72
Compound (SMILES): O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: MGXFVZIMHAMTES-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 336.42, ALogP 0.9, HBA 5, HBD 2, PSA 90.87, QED 0.8
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cccc(C)c3C)c(C)o2)c1
InChIKey: KKYIPUNNOFYUGM-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 428.51, ALogP 3.83, HBA 6, HBD 1, PSA 98.5, QED 0.61
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)nnn1-c1ccccc1
InChIKey: IZSOBZCOTDKDMP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.29, ALogP 1.37, HBA 6, HBD 2, PSA 98.97, QED 0.75
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccc(OC)c(CN3CCOCC3)c2)cc(Br)c1O
InChIKey: KYVZNYVEZMLBFD-GQCTYLIASA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 476.37, ALogP 4.29, HBA 6, HBD 1, PSA 68.23, QED 0.45
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)OCc1ccccc1
InChIKey: JKEUYNGIGFIJMH-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 393.38, ALogP 1.92, HBA 8, HBD 0, PSA 91.9, QED 0.46
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1
InChIKey: KXBRULSVTSWXJR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 295.32, ALogP 3.53, HBA 5, HBD 1, PSA 78.92, QED 0.8
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NNC(=O)C2CC2)cc1
InChIKey: MPWVFKSBXKVYRJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 307.38, ALogP 1.54, HBA 4, HBD 3, PSA 79.79, QED 0.25
Compound (SMILES): F[B-](F)(F)F.OCCC[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12
InChIKey: KZDQTKDFDHWOAJ-UHFFFAOYSA-O
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.78, ALogP 4.04, HBA 3, HBD 1, PSA 45.73, QED 0.74
Compound (SMILES): O=C1C(=O)N2C(=C1C(=O)N1CCCCCC1)c1ccccc1CC21CCCC1
InChIKey: WOQKBRRKLKXKMI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.47, ALogP 3.08, HBA 3, HBD 0, PSA 57.69, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ccccn2)CC1
InChIKey: RMEPAWBFMZZENL-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 428.56, ALogP 2.53, HBA 5, HBD 0, PSA 73.82, QED 0.75
Compound (SMILES): CCOc1cc(CNc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)NC(C)(C)C
InChIKey: MCAYBZZIXIWQHT-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 435.55, ALogP 2.64, HBA 6, HBD 3, PSA 119.75, QED 0.56
Compound (SMILES): COc1ccc(C(C)=O)cc1CN1CC=C(c2ccccc2)CC1
InChIKey: QRRSVHBXBZVXFJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.42, ALogP 4.19, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=S(=O)(c1cccs1)N1CN(CC2CCCO2)c2nc3ccccc3nc21
InChIKey: UTPHZKUKMSLFFH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.5, ALogP 2.84, HBA 7, HBD 0, PSA 75.63, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(N2CCCC2)cc1)C(F)(F)F
InChIKey: NQJJWXXEVSSCRP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.28, ALogP 2.58, HBA 3, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): Cn1c(C(=O)N2CCCC(C(=O)NCCCSC3CCCCC3)C2)cc2sccc21
InChIKey: YAQLJXYAOXJXGI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.67, ALogP 4.66, HBA 5, HBD 1, PSA 54.34, QED 0.63
Compound (SMILES): CNC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C
InChIKey: SQGQWUALLOIMST-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.52, ALogP 2.2, HBA 6, HBD 2, PSA 87.04, QED 0.69
Compound (SMILES): CCCc1n[nH]c2c1C(c1cc(OC)cc(OC)c1)C(C#N)=C(N)O2
InChIKey: RMBDFVAOIGVTPD-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 340.38, ALogP 2.6, HBA 6, HBD 2, PSA 106.18, QED 0.87
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1
InChIKey: PYVWZSRAFBXIOQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.9, ALogP 1.97, HBA 6, HBD 1, PSA 88.85, QED 0.75
Compound (SMILES): CCOc1ccc(N2C(=O)C3CCCN3C2=O)cc1
InChIKey: QPORXCBQOVKDOM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 260.29, ALogP 2.02, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(F)cc2)CC1
InChIKey: LYGATBVOTBDKMA-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 474.6, ALogP 3.39, HBA 5, HBD 1, PSA 72.96, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: UCDYVYSCLVVOPS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.51, ALogP 1.89, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): CCOC(=O)COc1ccc2c(C#N)c3ccccn3c2c1
InChIKey: LJABWLNFWOEELA-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 294.31, ALogP 2.91, HBA 5, HBD 0, PSA 63.73, QED 0.69
Compound (SMILES): CC(C)OCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIKey: RRPQLEGXQVSFPF-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.39, ALogP 2.6, HBA 6, HBD 1, PSA 65.48, QED 0.68
Compound (SMILES): CN1CCN(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1.Cl
InChIKey: NGLVEQJNAYVAMB-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 367.48, ALogP 2.49, HBA 6, HBD 1, PSA 53.4, QED 0.77
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1
InChIKey: VLESEFXDRIVONG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.33, ALogP 0.97, HBA 4, HBD 2, PSA 87.74, QED 0.81
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccs2)c(C)c1
InChIKey: IRCJMJRWIOUHFZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.46, ALogP 2.08, HBA 5, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C)nc(N2CCCCC2)c1C#N
InChIKey: BZKPEGZGMQVKJR-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 273.34, ALogP 2.43, HBA 5, HBD 0, PSA 66.22, QED 0.79
Compound (SMILES): CC(C)N(CCCNC(=O)c1ccc(N2CCCC2=O)cc1)Cc1ccccc1
InChIKey: IOSGZHZEPKFRDO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.53, ALogP 3.84, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): COCC(C)NC(C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1
InChIKey: VQNJSZIEMGLNDD-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 346.86, ALogP 3.95, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): COc1cccc(C(=O)NN2CC(=O)C(c3nc4ccccc4n3C)=C2N)c1
InChIKey: HSRBWDLELPRFDK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.4, ALogP 1.44, HBA 7, HBD 2, PSA 102.48, QED 0.71
Compound (SMILES): COCCN(Cc1cc2ccccc2nc1O)C(=O)c1ccccc1OC
InChIKey: WDURZEORDZIUKG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 3.24, HBA 5, HBD 1, PSA 71.89, QED 0.69
Compound (SMILES): CC12CCC(C(=O)NCc3ccccc3Cl)(CC1=O)C2(C)C
InChIKey: AUHVLWTWBCLNGO-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 319.83, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(Cl)c1
InChIKey: VYYLAABGYUJDPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 324.16, ALogP 4.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc(N(C)C)cc2)o1
InChIKey: QSWMESJMZAVPMY-ZHACJKMWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.33, ALogP 3.31, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): Cc1ccc[n+](-c2nc([O-])sc2C=O)c1
InChIKey: ZDBSHHFSTGSCND-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 2177 nM (pChEMBL 5.659999847412109)
Descriptors: MW 220.25, ALogP 0.61, HBA 4, HBD 0, PSA 56.9, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1
InChIKey: DGHGSRKOCYEOSW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 235.28, ALogP 1.8, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C(C1CCN(C)CC1)Oc1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIKey: MDGKMPNTGATIBS-BTJKTKAUSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 341.48, ALogP 4.62, HBA 4, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1
InChIKey: XWUNOJANYMPHFG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.79, ALogP 5.09, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): CCC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccccc2)=NO1
InChIKey: ADGRPWGBFQJCRO-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 422.46, ALogP 3.74, HBA 5, HBD 0, PSA 68.2, QED 0.74
Compound (SMILES): Cc1ccc(Sc2ncccc2C(=O)O)cc1C
InChIKey: CRLOVVXMPXCXPM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 259.33, ALogP 3.55, HBA 3, HBD 1, PSA 50.19, QED 0.92
Compound (SMILES): Cc1noc(C(=O)NCc2ccccc2)c1Cl
InChIKey: QMHDRBKEGUNDSV-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 250.69, ALogP 2.57, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CN(C)C(=O)COc1ncnc2sc(-c3ccccc3)cc12
InChIKey: GFGFBJOLVZXUIX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.38, ALogP 2.83, HBA 5, HBD 0, PSA 55.32, QED 0.74
Compound (SMILES): O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: UBAPLMMDNWVEAJ-KPKJPENVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.51, ALogP 2.76, HBA 5, HBD 0, PSA 58.44, QED 0.62
Compound (SMILES): O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccc(Oc2ncccn2)cc1
InChIKey: UCOMOUVICGMPOV-FMIVXFBMSA-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 385.35, ALogP 5.1, HBA 5, HBD 1, PSA 64.11, QED 0.47
Compound (SMILES): Cc1ccc(N=C(S)N(Cc2ccccc2)C(C)C)cc1
InChIKey: JIOVAHOFGHXZEI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.46, ALogP 4.82, HBA 1, HBD 1, PSA 15.6, QED 0.49
Compound (SMILES): O=C(C1CC1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F
InChIKey: UQPJGMJNUOUVTF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.31, ALogP 2.82, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): NC(S)=NNC(=O)c1ccccc1
InChIKey: OWKWAVBMKKZMHE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 195.25, ALogP 0.58, HBA 2, HBD 3, PSA 67.48, QED 0.28
Compound (SMILES): CC(C)c1nc(CNC(=O)CCc2nnc(-c3ccsc3)o2)cs1
InChIKey: YIXNRISKZXWLLC-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 362.48, ALogP 3.63, HBA 7, HBD 1, PSA 80.91, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIKey: AHBPDOYVMXSVTC-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 401.42, ALogP 3, HBA 7, HBD 1, PSA 111.01, QED 0.37
Compound (SMILES): Cc1cccc(C)c1OCCNC(=O)CCC(=O)c1ccccc1
InChIKey: CXGYDRDCCYPBLH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.41, ALogP 3.46, HBA 3, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): COCC1CCN(Cc2cn(C)nc2-c2cccc(Cl)c2)C1
InChIKey: JBMQNNFYQZYVCA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 319.84, ALogP 3.21, HBA 4, HBD 0, PSA 30.29, QED 0.85
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1C
InChIKey: QIOYCRVQIQHGRR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 214.19, ALogP 2.9, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CCOc1ccccc1C(=O)N(C)Cc1cc2ccccc2nc1O
InChIKey: WLAOXJXRUSTEGO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 336.39, ALogP 3.61, HBA 4, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(O)c(O)c2)N1c1ccccc1Cl
InChIKey: PAVURBXBXXDNIX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.8, ALogP 4.52, HBA 4, HBD 3, PSA 72.8, QED 0.58
Compound (SMILES): O=C(NCCO)Nc1ccc2nsnc2c1
InChIKey: DYSHTSRUGBHSRK-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 238.27, ALogP 0.81, HBA 5, HBD 3, PSA 87.14, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C1COc2ccccc2O1
InChIKey: AHPDUNOUPJAHEV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 290.71, ALogP 2.51, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CC1=NN(C(=O)CCCc2ccccc2)C(O)(C(F)(F)F)C1
InChIKey: DHWOINVDKAKWOX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.31, ALogP 2.87, HBA 3, HBD 1, PSA 52.9, QED 0.93
Compound (SMILES): Nn1c(Cc2cccc3ccccc23)nnc1SCc1ccccc1Cl
InChIKey: MMVQYYVFEONQFT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.9, ALogP 4.68, HBA 5, HBD 1, PSA 56.73, QED 0.4
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccccc2)on1
InChIKey: RXZVXOLXBOIXNY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.86, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): O=C(O)CC(NC(=O)c1cccc(F)c1)c1ccc(OC2CCCC2)cc1
InChIKey: OZSVTRJKXXKNBO-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 = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 371.41, ALogP 4.09, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(NC(=O)C4CCC4)s3)CC2)cc1
InChIKey: XQONXZRBMUMLRG-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 447.59, ALogP 2.73, HBA 8, HBD 1, PSA 87.66, QED 0.52
Compound (SMILES): NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIKey: IJXMTWKWYJBSMP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.81, ALogP 1.37, HBA 3, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIKey: LLNUJWXOLPNQMK-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 347.44, ALogP 1.93, HBA 7, HBD 0, PSA 75.45, QED 0.61