lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1
InChIKey: YZASRHODFXBETI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.42, ALogP 2.58, HBA 3, HBD 3, PSA 94.3, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)Cc2ccc(Cl)cc2)cc1
InChIKey: VMMIYPICNYDWKB-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 473.94, ALogP 4.39, HBA 5, HBD 1, PSA 109.62, QED 0.39
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1
InChIKey: NJAOKHJDOAKHFI-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 390.35, ALogP 3.03, HBA 5, HBD 2, PSA 116.92, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)Sc2n[nH]c(-c3ccc(C)cc3)n2)cc1
InChIKey: YBRJATLSUTXCOZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 395.49, ALogP 3.86, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): Cc1nc2c(O)cccc2cc1CO
InChIKey: XITFRQRGWQSYIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 189.21, ALogP 1.74, HBA 3, HBD 2, PSA 53.35, QED 0.72
Compound (SMILES): CCC(N)C(O)c1ccc(O)c(O)c1.Cl
InChIKey: NZDMRJGAFPUTMZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 197.23, ALogP 0.87, HBA 4, HBD 4, PSA 86.71, QED 0.54
Compound (SMILES): COc1cc(NC(=O)CN2C3CCC2CC(O)(c2cccnc2)C3)cc(OC)c1
InChIKey: MBJPKWOIKGJZAD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.48, ALogP 2.55, HBA 6, HBD 2, PSA 83.92, QED 0.78
Compound (SMILES): Clc1ccccc1-c1nnc2sc(-c3ccncc3)nn12
InChIKey: DTGHMCVDPQXMLU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.77, ALogP 3.57, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)C2CCCC2)c1S(=O)(=O)c1ccccc1
InChIKey: BWPUVXPZSNGMBD-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 9990 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 3.87, HBA 6, HBD 0, PSA 78.26, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc2ccccc2o1
InChIKey: HOLGMGFRFOWLGQ-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 272.69, ALogP 3.73, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1
InChIKey: MNEDBMYLSJWXGK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.86, ALogP 3.32, HBA 6, HBD 1, PSA 82.45, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NCc2ccncc2)cc1)N1CCCCC1
InChIKey: QHVYJQCGGPWRQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.53, ALogP 2.74, HBA 4, HBD 2, PSA 74.33, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)OCO2
InChIKey: FUAQGUDITXGNRU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.23, ALogP 2.95, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIKey: RDDJSRYWWUTECM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.56, ALogP 1.89, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCc3ccccc3OC)c12
InChIKey: YLDQXSPIIGKTKC-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 355.39, ALogP 3.64, HBA 7, HBD 1, PSA 86.48, QED 0.68
Compound (SMILES): COc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4ccno4)cc3OC)CC2)c1
InChIKey: YFQNUOMEDLAYEM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.5, ALogP 2.87, HBA 7, HBD 0, PSA 85.11, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc2nonc12
InChIKey: OCBJGLRWDZQVFW-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 255.3, ALogP 1.25, HBA 5, HBD 0, PSA 76.3, QED 0.82
Compound (SMILES): O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: XFCXXJFUWKEXKR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.54, ALogP 2.64, HBA 5, HBD 2, PSA 87.2, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIKey: AXOBGBWRHXHIMP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 295.34, ALogP 2.54, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)sc2n1
InChIKey: OVXJUMSOFFSJAK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 243.29, ALogP 2.13, HBA 5, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): CCN1CCCC1CN(Cc1cc2cc(OC)ccc2nc1O)C(=O)NCc1ccccc1
InChIKey: BRJIZRMLCXFHJL-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 448.57, ALogP 4.15, HBA 5, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-c2ccc(O)cc2)on1
InChIKey: CXBZOJKIHVODCJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 286.33, ALogP 3.11, HBA 4, HBD 2, PSA 75.36, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCC4)CC2)cc1
InChIKey: ZRAGLVPPHIQWLS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.53, ALogP 2.39, HBA 5, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc1)N1CCCC1
InChIKey: NACXHBAQOBJBBU-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 438.51, ALogP 3.44, HBA 7, HBD 1, PSA 93.65, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)N2CC(=O)Nc3ccccc32)c1
InChIKey: VTTIQEQFBGAKFE-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 323.35, ALogP 1.71, HBA 3, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): CCOCCn1cnc2sc(C(=O)NCC(=O)OCC)c(C)c2c1=O
InChIKey: YTJXSGLXJRDWSF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.43, ALogP 1.1, HBA 8, HBD 1, PSA 99.52, QED 0.55
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIKey: KUOBPNGCXIHRKQ-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 278.35, ALogP 3.16, HBA 4, HBD 0, PSA 55.61, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1
InChIKey: XMOWFERSDZTNJY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.43, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2nnc(C)c(O)n2)cc1
InChIKey: UYKPJHSZKBPIGJ-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 347.44, ALogP 2.46, HBA 7, HBD 2, PSA 91.24, QED 0.74
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1
InChIKey: ATVFSAAATHUBBJ-FLIBITNWSA-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 327.25, ALogP 1.85, HBA 6, HBD 1, PSA 122.76, QED 0.4
Compound (SMILES): Oc1nc2ccccc2nc1C(Cl)c1ccccc1
InChIKey: MFLIQXVINXZLJV-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 270.72, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): Cc1ccn2c(=O)nc(SCC(=O)NCc3ccc4c(c3)OCO4)nc2c1
InChIKey: TVGUKUTWNMRTTJ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 10477 nM (pChEMBL 4.980000019073486)
Descriptors: MW 384.42, ALogP 1.54, HBA 8, HBD 1, PSA 94.82, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: SDBGZTAIXGRTER-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.85, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccco1
InChIKey: VZIKBMLJKOYUKY-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 376.37, ALogP 4.54, HBA 5, HBD 2, PSA 93.71, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccccc2C(=O)O)SC1=S
InChIKey: PCIJISSWZFPHDA-PTNGSMBKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.47, ALogP 2.86, HBA 5, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): N=c1sc2ccccc2n1CC[S-].c1ccc2c(c1)sc1[n+]2CCS1
InChIKey: YCVLKYUQQAJNIU-UHFFFAOYSA-M
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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.62
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1C
InChIKey: DUNPGGWRIXWHIZ-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 341.42, ALogP 1.41, HBA 9, HBD 1, PSA 99, QED 0.65
Compound (SMILES): COc1ccc(C(=O)c2c[nH]nc2-c2cc(Cl)ccc2O)cc1
InChIKey: HDHLPBFVINFKNA-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 328.76, ALogP 3.68, HBA 4, HBD 2, PSA 75.21, QED 0.72
Compound (SMILES): COC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccccc3)C(=O)C12
InChIKey: NIJLASBVIUXLCL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 383.79, ALogP 1.86, HBA 6, HBD 1, PSA 88.07, QED 0.65
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CN1CCCCC1
InChIKey: ULZDJPYNTVGZRB-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 328.38, ALogP 0.79, HBA 6, HBD 2, PSA 106.14, QED 0.84
Compound (SMILES): CCCCN(C)CCNC(=O)CSCc1ccc(C)cc1.O=C(O)C(=O)O
InChIKey: BUQQLCWUAZYPGA-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 308.49, ALogP 3.08, HBA 3, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CC(C)NC(=O)/C(C#N)=C/c1ccc(N(C)C)o1
InChIKey: QZGFTLPBWMOZKQ-JXMROGBWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.3, ALogP 1.78, HBA 4, HBD 1, PSA 69.27, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1OCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: UYFJHLJZBHDZSQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.53, ALogP 3.54, HBA 5, HBD 1, PSA 84.94, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)CCc1nnc(O)c2ccccc12
InChIKey: PPPIWWASDORZEQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.41, ALogP 1.73, HBA 5, HBD 2, PSA 78.35, QED 0.78
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)cc1
InChIKey: DHSMPDOOTBHXKV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.48, ALogP 1.99, HBA 8, HBD 2, PSA 126.71, QED 0.5
Compound (SMILES): CCc1ccccc1OC[C@H](O)CN[C@@H]1CCc2ccccc2C1
InChIKey: ZDWNVUUXKGJQMT-WOJBJXKFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.45, ALogP 3.14, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): O=C(NCc1ccco1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: OCQSIQUTIYFOER-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.79, ALogP 4.06, HBA 2, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3cccc(OC)c3)CC2)cc1
InChIKey: UGGQTVUJIYVTCO-XFXZXTDPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 511.6, ALogP 4.21, HBA 7, HBD 1, PSA 110.97, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)c2ccc(O)c(O)c2O)cc1
InChIKey: VYIBOCHDJVESIU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.27, ALogP 2.43, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): CC1=C(C)CC(C(=O)N2CCN(Cc3ccccc3)CC2)C(C(=O)O)C1
InChIKey: HQKSZMPYLDTIRF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.47, ALogP 2.78, HBA 3, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1nc(N)nc(N2CCOCC2)n1
InChIKey: VIHTXBKUDUEVTB-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.48, ALogP 3.54, HBA 9, HBD 1, PSA 113.84, QED 0.56
Compound (SMILES): Cc1c(C(=O)NC2CCC(C)CC2)oc2ccccc12
InChIKey: MXZRGWIZNSBAKS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.36, ALogP 4.05, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCc2ccccc21
InChIKey: HEGWNXJQSXOTMK-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 273.36, ALogP 2.58, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C
InChIKey: SBNFWQZLDJGRLK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.46, ALogP 5.76, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CN1CCN(N=C(S)NC(C)(C)CC(C)(C)C)CC1
InChIKey: NHDKRPUFEZUMLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.49, ALogP 2.24, HBA 3, HBD 2, PSA 30.87, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)CCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)c1
InChIKey: YWSPDYLXIAMOLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.43, ALogP 3.34, HBA 8, HBD 1, PSA 104.94, QED 0.57
Compound (SMILES): CC(CCc1ccccc1)NC(=O)Cn1c(=O)nc(-c2ccccc2)c2ccccc21
InChIKey: JZDMQJOAQPKZBV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.51, ALogP 4.2, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): CCc1nnc(SCc2nc(-c3ccc(OC)cc3)oc2C)c2cc3sccc3n12
InChIKey: NPMLMLXKPAVHMH-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 436.56, ALogP 5.77, HBA 8, HBD 0, PSA 65.45, QED 0.31
Compound (SMILES): CO/C(O)=C1/C(C)=Nc2c(c(=O)n(C)c(=O)n2C)C1c1cccnc1
InChIKey: YWDLIGCZTLDFJZ-WJDWOHSUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.36, ALogP 1.13, HBA 8, HBD 1, PSA 98.71, QED 0.83
Compound (SMILES): COc1ccccc1-c1csc(-n2ncc(C#N)c2N)n1
InChIKey: IYNKGFHSFZKWKD-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 297.34, ALogP 2.46, HBA 7, HBD 1, PSA 89.75, QED 0.8
Compound (SMILES): CCc1ccc2oc(-c3ccc(NC(C)=O)cc3)nc2c1
InChIKey: LAQMDWCAUZBPOJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 280.33, ALogP 4.02, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cc1nc2ccc(NC(S)=NC3CCCCC3)cc2nc1C
InChIKey: NYVGOFYAODJIEV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.46, ALogP 4.28, HBA 3, HBD 2, PSA 50.17, QED 0.49
Compound (SMILES): CCCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21
InChIKey: VIUNESMLZNZSGV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.39, ALogP 4.1, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): O=c1cc(O)oc2c3c(n(-c4ccccc4)c(=O)c12)CCCCCC3
InChIKey: IVBPGSDWVLIPRO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.38, ALogP 3.31, HBA 5, HBD 1, PSA 72.44, QED 0.74
Compound (SMILES): CC1CCCCC1NC(=O)CCCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: PUYPSIUVFXFIKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.5, ALogP 3.53, HBA 4, HBD 2, PSA 66.89, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: ZVWKKUSVULRIBK-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 353.75, ALogP 2.79, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1cccc(C)c1
InChIKey: POYSSAUIZAGEPU-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 246.38, ALogP 3.78, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIKey: QOKLHNUPWWIVQR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 518.1, ALogP 5.94, HBA 5, HBD 1, PSA 80.23, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1cc(S(=O)(=O)NC)c2cccc3c2c1NC3=O
InChIKey: DVLRAZVOELDXMM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.4, ALogP 0.22, HBA 5, HBD 3, PSA 121.44, QED 0.72
Compound (SMILES): CNC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O
InChIKey: OGGUNJWOCRMUJF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.32, ALogP 0.38, HBA 3, HBD 3, PSA 94.3, QED 0.71
Compound (SMILES): CCN=C(S)Nc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: LBQYZZGDJXMJOT-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 280.78, ALogP 3.45, HBA 2, HBD 3, PSA 53.07, QED 0.46
Compound (SMILES): C=CCOc1ccc2nnc(C)n2n1
InChIKey: MKDUMAXIYMQOCJ-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 190.21, ALogP 1, HBA 5, HBD 0, PSA 52.31, QED 0.68
Compound (SMILES): CC(C)n1c(SCC(=O)NCc2ccco2)nnc1C1CC1
InChIKey: ZNFQBWJANJAZOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.42, ALogP 2.74, HBA 6, HBD 1, PSA 72.95, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1CCCO1
InChIKey: MSGWAFJUYHYVOS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.7, ALogP 2.47, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1
InChIKey: VHHOJBQZHAUFIJ-GXDHUFHOSA-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 445.23, ALogP 3.74, HBA 5, HBD 3, PSA 121.78, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccnc1
InChIKey: FXDPBUWYSNQYCQ-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 359.45, ALogP 2.82, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): CCN(CC)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3
InChIKey: NQCHMHDBNXMFRY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.83, ALogP 3.87, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CC(=O)[C@H]4CC(O)CC[C@]4(C)C3CC[C@@]12C
InChIKey: JQMQKOQOLPGBBE-DCVIPWAOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.66, ALogP 6.65, HBA 2, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): COCCCNc1ccnc2c(Cl)cccc12
InChIKey: ULRZYRJYYHYUJI-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 250.73, ALogP 3.34, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)Nc2ccccc2N=C1CC
InChIKey: JMJUAIHYDLHIPT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.55, ALogP 3.05, HBA 7, HBD 2, PSA 117.17, QED 0.6
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)NC(C)(C)C)o1
InChIKey: UALIGSCDMSVKSH-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 303.36, ALogP 3.4, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1
InChIKey: HNLBLILGLLQZJR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.38, ALogP 2.87, HBA 7, HBD 1, PSA 90.14, QED 0.69
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)cc1
InChIKey: CGDHOTCLZVCMFU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.54, ALogP 3.82, HBA 7, HBD 1, PSA 77.13, QED 0.36
Compound (SMILES): COC(=O)c1ccc(COc2cccc(OC)c2)o1
InChIKey: YDUHEIUDUWZDRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.26, ALogP 2.65, HBA 5, HBD 0, PSA 57.9, QED 0.78
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)c(OC)c1
InChIKey: RIKVIEGFSJHRAL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 402.45, ALogP 5.03, HBA 5, HBD 0, PSA 66.01, QED 0.32
Compound (SMILES): Cc1ccc2c(cnn2C(=O)CCCC(=O)NC(C)c2ccccc2)c1
InChIKey: GUKWRBQOGRMGLA-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 349.43, ALogP 4.03, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): CC(=O)c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: SRBMIVMWVLXGLC-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 297.74, ALogP 4.19, HBA 3, HBD 0, PSA 39.07, QED 0.67
Compound (SMILES): CCOc1c(Cl)cc(CNC(C)(C)CC(C)(C)C)cc1OC.Cl
InChIKey: PEDPGRZPPXSCBG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.9, ALogP 5.05, HBA 3, HBD 1, PSA 30.49, QED 0.76