lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)CC(C)O1
InChIKey: WRAPDKKJWYYHSI-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 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 390.46, ALogP 2.8, HBA 5, HBD 2, PSA 95.94, QED 0.82
Compound (SMILES): CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C1
InChIKey: JDULCTZIBSYMEN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.53, ALogP 2.3, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): COc1cc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIKey: IFKHJYZMEFGHLK-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 495.61, ALogP 3.74, HBA 10, HBD 1, PSA 84.59, QED 0.42
Compound (SMILES): Cc1nc2cc(-c3nc4ccccc4o3)ccc2[nH]1
InChIKey: FAUHDDWHOPTTHL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 249.27, ALogP 3.68, HBA 3, HBD 1, PSA 54.71, QED 0.56
Compound (SMILES): CCOC(=O)C1CCCN(Cc2c(F)cccc2Cl)C1
InChIKey: AUECHIJNWUINNU-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 299.77, ALogP 3.25, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1Cl
InChIKey: CAUDTAUQONRQOQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.72, ALogP 4.15, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): CCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O
InChIKey: AUXZIOWDXVZZEA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.55, ALogP 2.87, HBA 4, HBD 2, PSA 99.34, QED 0.67
Compound (SMILES): CCc1nnc(NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)s1
InChIKey: OMQZRJFSQMIWGD-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 373.51, ALogP 3.63, HBA 7, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): CCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc(C)c2)cc1OC
InChIKey: YXTAEVFPCWHSAU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.48, ALogP 3.7, HBA 6, HBD 2, PSA 74.59, QED 0.76
Compound (SMILES): CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1
InChIKey: KGJCCPODZRIMJD-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 603.51, ALogP 4.02, HBA 9, HBD 0, PSA 102.45, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1OC
InChIKey: DYKWEDBDEJYMHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.54, ALogP 3.29, HBA 6, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)c1
InChIKey: QJZZXTSOTHZWLG-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 319.36, ALogP 4.03, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1ccc(C)cc1N=C(S)NNC(=O)c1c(Br)cnn1C
InChIKey: SNWMANMTUVGILJ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.29, ALogP 2.35, HBA 5, HBD 3, PSA 80.54, QED 0.32
Compound (SMILES): C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCC3
InChIKey: MFFJBZONRKHFPV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.56, ALogP 4.89, HBA 6, HBD 0, PSA 51.96, QED 0.25
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cn2)oc2ccccc12
InChIKey: CSNJGPBXEUIPQL-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 286.72, ALogP 4.04, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOc1ccc(Nc2ccc(N3C(=O)CCC3=O)cc2[N+](=O)[O-])cc1
InChIKey: ZUWVOGFZBXYLEP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.35, ALogP 3.39, HBA 6, HBD 1, PSA 101.78, QED 0.48
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: ZUYQYWRFKRNDAV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.51, ALogP 3.76, HBA 5, HBD 1, PSA 71.26, QED 0.65
Compound (SMILES): CSc1cccc(NC(=O)c2c(Cl)cnn2C)c1
InChIKey: ODJLSCFRUNIAJB-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 = 633.9 nM (pChEMBL 6.199999809265137)
Descriptors: MW 281.77, ALogP 3.05, HBA 4, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccnc2)c1
InChIKey: NMJAUHAIMXYPSJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.31, ALogP 1.89, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): C=CCn1c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O
InChIKey: UJMWRSJYYDFUTN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 341.44, ALogP 3.35, HBA 6, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): CCCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O
InChIKey: OVAVAXJBIFQPCK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.52, ALogP 4.37, HBA 6, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): Cc1cccc(Nc2nnc(S)s2)c1C
InChIKey: NHCVLGDUKSMZAG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 237.35, ALogP 3.19, HBA 5, HBD 2, PSA 37.81, QED 0.79
Compound (SMILES): CCc1ccc(CNCCc2ccc(F)cc2)cc1
InChIKey: BBSSWYSCTKZXFZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 257.35, ALogP 3.72, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): COc1cccc(C(=O)NCCSCc2c(F)cccc2Cl)c1
InChIKey: BVZPPYXWQRQIJE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.85, ALogP 4.15, HBA 3, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): Cc1cc(-c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIKey: UFFRXKCBFTZHIG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.48, ALogP 5.98, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CCC(=O)NCCN3CCCCC3C)n2)cc1
InChIKey: SXORXEDYBXYZMG-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 382.51, ALogP 2.6, HBA 5, HBD 1, PSA 67.23, QED 0.8
Compound (SMILES): CCOc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl
InChIKey: LMDMVYFZRVVNRS-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  17691 nM (pChEMBL 4.751999855041504)
Descriptors: MW 398.87, ALogP 3.11, HBA 5, HBD 2, PSA 93.73, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(CC(=O)c2ccccc2)C(=O)OCC(=O)c2cccs2)c1
InChIKey: BTCDBQRBHUWBDQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.52, ALogP 4.84, HBA 6, HBD 1, PSA 72.47, QED 0.4
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1
InChIKey: ZRQCZDZMWIWLQS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.6, ALogP 5, HBA 6, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): CC(C#N)Sc1ncnc2sc3c(c12)CCC3
InChIKey: JBSDUXRWBDYOGT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.38, ALogP 3.18, HBA 5, HBD 0, PSA 49.57, QED 0.62
Compound (SMILES): O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIKey: XLCROLXGEYCWIP-DTQAZKPQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.45, ALogP 4.89, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): CN(C)c1oc(/C=C/c2ccc(F)cc2)nc1C#N
InChIKey: BVCQAAHWMAUUIZ-VMPITWQZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.27, ALogP 2.92, HBA 4, HBD 0, PSA 53.06, QED 0.85
Compound (SMILES): CCC(=O)c1cc(F)c(N2CCN(C(=O)Cc3ccccc3)CC2)cc1C
InChIKey: DPMBCKAYQMZZIN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.45, ALogP 3.62, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4cccnc4)CC2(C3)[C@H]1c1ccccc1
InChIKey: GFUSGGMKDGYRBN-YQKFYQKDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.94, ALogP 5.25, HBA 3, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1
InChIKey: OWWHFDSAOSYTOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 309.32, ALogP 2.12, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIKey: UULKDKFZBUSBQX-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.69, ALogP 1.74, HBA 5, HBD 1, PSA 82.19, QED 0.53
Compound (SMILES): Cc1cc2ncn(CC(O)COC3CCCCC3)c2cc1C
InChIKey: FGQLMGSDAIOXTR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.42, ALogP 3.36, HBA 4, HBD 1, PSA 47.28, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1)OC1CCN2Cc3ccccc3N=C12
InChIKey: XEPDUUDDAVKNBZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.4, ALogP 6.04, HBA 5, HBD 1, PSA 63.16, QED 0.28
Compound (SMILES): Cc1nc(-n2nnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3
InChIKey: ZMLWUGVANYFLAE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.46, ALogP 4.23, HBA 6, HBD 0, PSA 56.49, QED 0.52
Compound (SMILES): Cc1ccc2cc(C)c3nnc(SCC(=O)NCc4ccco4)n3c2c1
InChIKey: MHELRWQUGIJWJF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.45, ALogP 3.5, HBA 6, HBD 1, PSA 72.43, QED 0.55
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccccc1F
InChIKey: JAVJNAGJVSRYRG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.3, ALogP 2.44, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: XKUHNGRESLSHAB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.33, ALogP 3.03, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC
InChIKey: UUIJWFVLKMRPFO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.55, ALogP 2.94, HBA 8, HBD 1, PSA 110.72, QED 0.51
Compound (SMILES): COCCCNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O
InChIKey: LXUKGKQDBOPMHC-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 3481 nM (pChEMBL 5.460000038146973)
Descriptors: MW 336.35, ALogP 2.81, HBA 5, HBD 1, PSA 81.43, QED 0.57
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4ccccc4Cl)cnc32)c1
InChIKey: DKEADSCJUXYXOE-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 367.8, ALogP 2.69, HBA 7, HBD 0, PSA 74.83, QED 0.55
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1
InChIKey: TZKOVSFOMCKHCS-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 408.52, ALogP 5.04, HBA 5, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1ccc(N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: ZCWBEIJXBFYJQN-CAMHVTRGSA-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 401.51, ALogP 3.99, HBA 5, HBD 0, PSA 56.57, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCN3CCOCC3)c2c1
InChIKey: BJJUFVHGCKETRY-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 415.49, ALogP 2.72, HBA 8, HBD 1, PSA 89.99, QED 0.49
Compound (SMILES): CC(C)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccc4ccccc4c3)c21
InChIKey: STGILPZYVPADSY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.06, HBA 4, HBD 2, PSA 87.72, QED 0.74
Compound (SMILES): CCN(CC)c1ccc2cc(C(N)=O)c(=N)oc2c1
InChIKey: MOIMPUQANPQHJY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 259.31, ALogP 1.86, HBA 4, HBD 2, PSA 83.32, QED 0.88
Compound (SMILES): COc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC
InChIKey: RWBYTKUBPQLZDW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.5, ALogP 4.61, HBA 7, HBD 1, PSA 86.48, QED 0.33
Compound (SMILES): c1nc(NCCN2CCOCC2)c2cc(-c3ccoc3)ccc2n1
InChIKey: GLXKGGBRZLUOGO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 2.63, HBA 6, HBD 1, PSA 63.42, QED 0.78
Compound (SMILES): O=C(CCN1CCN(c2ccccc2F)CC1)Nc1ccccc1F
InChIKey: ZNBQFFOQYNKMNF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.39, ALogP 3.12, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C(c1ccc(Cl)s1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: KWSWBTQEYVUUNE-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 363.9, ALogP 3.97, HBA 5, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2O)c1
InChIKey: DCZXSNAFUJXMBY-SJORKVTESA-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 300.31, ALogP 2.38, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): COc1cccc(C2=Nc3cccc4cccc(c34)N2)c1
InChIKey: IXRWBODDMURTIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.32, ALogP 4.35, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): Clc1ccccc1Cn1nnc(-c2cccs2)n1
InChIKey: MSXIMJZRNHGFEG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 276.75, ALogP 3.1, HBA 5, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): CCOc1ccc(C(=S)N2CCOCC2)cc1OCC
InChIKey: LYFVBHRXPQVSKT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.4, ALogP 2.49, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1
InChIKey: MRQAZBZWDQLTFJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.54, ALogP 4.23, HBA 7, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)C2CCCCC2)nc2c1c(=O)oc1ccccc12
InChIKey: YWQDODSJXMHTFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.39, ALogP 4.17, HBA 4, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)ccc2N1
InChIKey: FZELRQZEYADVBE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 461.97, ALogP 2.94, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): Cn1c(=O)n(C)c2cc(CN3C(=O)OC(C)(C)C3(C)O)ccc21
InChIKey: XOTRJVDRXAFBSS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.36, ALogP 1.32, HBA 6, HBD 1, PSA 76.7, QED 0.91
Compound (SMILES): CCC(Sc1nc2c(c(=O)n1CC)SC(C)C2)C(=O)OC
InChIKey: JOIHQIFABKMPAI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.46, ALogP 2.34, HBA 7, HBD 0, PSA 61.19, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc3ccccc3s2)cc1
InChIKey: OPIFKWJRFLXODB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.33, ALogP 4.05, HBA 4, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): COCCN(C(=O)CN1CCc2ccccc2C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: NHZMLDURHLMAFJ-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 = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.54, ALogP 1.2, HBA 7, HBD 2, PSA 113.66, QED 0.52
Compound (SMILES): CC(=O)Oc1ccc(Oc2ccc(-c3noc(C)n3)cc2)cc1
InChIKey: XXPNHKCKRZHLRE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.31, ALogP 3.76, HBA 6, HBD 0, PSA 74.45, QED 0.54
Compound (SMILES): CSc1ccccc1NC(=O)c1ccoc1C
InChIKey: MOLYUUQPKIPDRW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.32, ALogP 3.56, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): COc1ccc(OC)c(NC(S)=Nc2ccccc2)c1
InChIKey: DYIPNXQBWVUFEX-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 288.37, ALogP 3.73, HBA 3, HBD 2, PSA 42.85, QED 0.51
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1
InChIKey: ZNFHMZIMOQNAPW-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 387.53, ALogP 4.31, HBA 3, HBD 1, PSA 37.27, QED 0.68
Compound (SMILES): COc1cc(OC)c(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1OC
InChIKey: GZYHJZYTQGNFEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.88, ALogP 3.88, HBA 5, HBD 0, PSA 51.24, QED 0.76
Compound (SMILES): COCCn1cnc2c1c(=O)n(CC(=O)c1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1
InChIKey: OHOINKCWHNFQKR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.49, ALogP 1.71, HBA 10, HBD 0, PSA 106.58, QED 0.36
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)[C@@H](Br)[C@@H](Br)c1ccnc2ccccc12
InChIKey: OVEVOPGYRGCOMR-IRXDYDNUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.11, ALogP 5.23, HBA 4, HBD 0, PSA 73.1, QED 0.22
Compound (SMILES): Cc1c(NC(C)c2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: MLDSDLUHNPQCFG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.84, ALogP 4.02, HBA 5, HBD 2, PSA 59.19, QED 0.74
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1c2c(nc3c1CCC3)CCC2
InChIKey: MNYCQZJYUZVVBN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.46, ALogP 3.07, HBA 4, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(Br)o2)c(C)c1
InChIKey: WHVGRGQRVIEYBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.24, ALogP 4.45, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): CCOC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIKey: LHOWOAOXLSQITJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.38, ALogP 3.5, HBA 5, HBD 0, PSA 48.3, QED 0.53
Compound (SMILES): CCCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: UNRZTYIEBHNKPZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.34, ALogP 4.02, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1
InChIKey: XNUJYPFIDNRFBH-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.59, ALogP 3.75, HBA 8, HBD 0, PSA 68.54, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2
InChIKey: XMBCLHDQIYCPKD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.58, ALogP 6.01, HBA 7, HBD 1, PSA 44.65, QED 0.5
Compound (SMILES): CCN(CC)CCNC(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: VYYIHPCQSYJEOS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.28, ALogP 2.71, HBA 4, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): Cc1ccc(N(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1
InChIKey: CZNQZFFLMWLEGX-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 481.6, ALogP 1.81, HBA 6, HBD 1, PSA 113.09, QED 0.65
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Oc1ccccc1
InChIKey: SIHLDKUDKYHNRL-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 324.34, ALogP 3.87, HBA 4, HBD 2, PSA 80.42, QED 0.72
Compound (SMILES): c1ccc2c(c1)CC(CN1CCNCC1)O2
InChIKey: DNZIVLPHTKLWQR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.3, ALogP 0.9, HBA 3, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: SGQXUCVEMVMCHZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.54, ALogP 2.66, HBA 7, HBD 2, PSA 88.59, QED 0.56
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2N)c1
InChIKey: PNFXOEZYXJHMGN-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 487.5, ALogP 5.76, HBA 6, HBD 2, PSA 86.47, QED 0.36
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CC3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: VVAKFTBHHOBQGF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 544.4, ALogP 3.7, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccs1
InChIKey: NDCGJARHRYSNKL-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 352.44, ALogP 2.02, HBA 5, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1
InChIKey: HWTSOEJGRMDABW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.49, ALogP 4.93, HBA 7, HBD 2, PSA 104.36, QED 0.53
Compound (SMILES): O=S1(=O)CCN(Cc2ccccn2)CC1
InChIKey: QSMZTYDRYNBYDC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 226.3, ALogP 0.31, HBA 4, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): CCOc1ccc(Oc2c(C)oc3cc(O)ccc3c2=O)cc1
InChIKey: GBWNFRWGWDHFBF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.32, ALogP 4, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): Cc1nn(C(=O)c2cccc(F)c2)c(C)c1S(=O)(=O)N1CCOCC1
InChIKey: QUCWWTXCDDJEOG-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 367.4, ALogP 1.35, HBA 6, HBD 0, PSA 81.5, QED 0.82
Compound (SMILES): CCCCCCSc1nsc(NC(=O)CCC)n1
InChIKey: HBVYNGHLZZKYPT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.45, ALogP 3.95, HBA 5, HBD 1, PSA 54.88, QED 0.55