lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn2c(SCC(=O)c3cccs3)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: HQYLHFQNZHURNT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.59, ALogP 6.04, HBA 6, HBD 0, PSA 47.26, QED 0.22
Compound (SMILES): Cn1c(=O)c2c(nc(Sc3ccccc3N)n2C)n(C)c1=O
InChIKey: WYFHNJFVSDEZBE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.37, ALogP 0.7, HBA 8, HBD 1, PSA 87.84, QED 0.7
Compound (SMILES): CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NC1=NCCS1
InChIKey: CUWODHBBPBKZFO-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 339.85, ALogP 2.31, HBA 4, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)cc2)cc1
InChIKey: LGBLSSWYTFYYBM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.51, ALogP 2.91, HBA 6, HBD 1, PSA 79.31, QED 0.67
Compound (SMILES): COc1ccnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C#N
InChIKey: PLYYJPHSBHOHLU-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 362.36, ALogP 3.31, HBA 5, HBD 0, PSA 52.39, QED 0.84
Compound (SMILES): O=C(CSC(=S)N1CCN(c2ccccc2)CC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: ZKTZTMGFVQCFHH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 514.68, ALogP 5.79, HBA 6, HBD 1, PSA 61.61, QED 0.33
Compound (SMILES): CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(C)cc(C)n1
InChIKey: MVTLLJNVWBPCEY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.32, ALogP 0.88, HBA 8, HBD 0, PSA 105.41, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1
InChIKey: JLABIWBPEGCFBH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.22, ALogP 4.36, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C1CC(c2nc3ccccc3[nH]2)CN1Cc1ccccc1
InChIKey: ZVMRDVATVAPMCL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.35, ALogP 3.08, HBA 2, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): O=C(Nc1cccc(F)c1)C1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: QIHAKIGOXFJJPQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.4, ALogP 3.25, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): C=CCNC(=O)CN1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1
InChIKey: KIYNXKCZRPITMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.41, ALogP 3.3, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): Cc1ccc(CNC(=O)C[S+]([O-])Cc2nc(-c3cccs3)oc2C)cc1
InChIKey: IMJGABUCFZETQJ-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 388.51, ALogP 3.59, HBA 5, HBD 1, PSA 78.19, QED 0.63
Compound (SMILES): COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1ccccn1
InChIKey: DZSAESHGIUPKKZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.49, ALogP 2.76, HBA 5, HBD 2, PSA 100.63, QED 0.69
Compound (SMILES): CC(=O)C1=C(O)C(=O)OC1c1ccc(C)cc1
InChIKey: XDSYPWLEZUQHAZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.24, ALogP 1.99, HBA 4, HBD 1, PSA 63.6, QED 0.79
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)N1CCCC1)oc1ccccc12
InChIKey: WVIWIPNKRQRVAY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.41, ALogP 3.35, HBA 4, HBD 1, PSA 71.78, QED 0.79
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCCCN2CCC(C)CC2)c2ccccc21
InChIKey: CDQDGJVSPIJUKF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.58, ALogP 3.35, HBA 5, HBD 1, PSA 54.34, QED 0.54
Compound (SMILES): COC(=O)c1c(F)c(F)c(NCCO)c(F)c1F
InChIKey: NSAASZRPEXQECI-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 267.18, ALogP 1.43, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): O=C(NCc1ccco1)c1nnc(Cc2ccc(Cl)cc2)o1
InChIKey: RSHVUODEMYXPHT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.73, ALogP 2.84, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)c1C
InChIKey: IVAPURSBEFYBCS-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 428.51, ALogP 3.63, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): CCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12
InChIKey: MORAZUGDTJBJOE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.37, ALogP 1.81, HBA 5, HBD 1, PSA 56.92, QED 0.88
Compound (SMILES): C=CCOn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21
InChIKey: XDKYZDZSGFZXGW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.34, ALogP 1.98, HBA 5, HBD 0, PSA 58.17, QED 0.42
Compound (SMILES): O=c1c2ccccc2ncn1CCCSc1ccccc1
InChIKey: BQVLSPRUUFTUOZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.39, ALogP 3.58, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1
InChIKey: VRXBYMJLBWZPCK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.56, ALogP 4.95, HBA 4, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): O=C(C(Cl)Cl)N1CCN(c2ccccn2)CC1
InChIKey: VPVICABXFJUQQC-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 274.15, ALogP 1.53, HBA 3, HBD 0, PSA 36.44, QED 0.77
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)c(OC)c1
InChIKey: DHCHGPDTCOIGAJ-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 446.57, ALogP 2.29, HBA 7, HBD 2, PSA 92.79, QED 0.61
Compound (SMILES): CN(N)C(S)=Nc1ccc(F)cc1
InChIKey: KXJUAJMIKVTWLP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 199.25, ALogP 1.55, HBA 2, HBD 2, PSA 41.62, QED 0.24
Compound (SMILES): O=C(NC(=S)NNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: UGNOIWDBXRDJBV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.84, ALogP 1.23, HBA 5, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NC1C=CS(=O)(=O)C1
InChIKey: PTZHZNWJDHENMP-ZROIWOOFSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 426.52, ALogP 1.84, HBA 6, HBD 1, PSA 83.55, QED 0.57
Compound (SMILES): O=C(Nc1cccc(-n2cccn2)c1)C1CCCN(Cc2ccccc2F)C1
InChIKey: FACOQRLCURSROT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.45, ALogP 3.86, HBA 4, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): CCOC(=O)NC(Nc1nnc(C)s1)(C(=O)OCC)C(F)(F)F
InChIKey: XUCAZKLXOQOJNI-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 356.33, ALogP 1.83, HBA 8, HBD 2, PSA 102.44, QED 0.59
Compound (SMILES): O=C1Nc2cc(C(=O)NCCCN3CCOCC3)ccc2S/C1=C/c1ccccc1F
InChIKey: BFGRQJGJVLZCAD-RCCKNPSSSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 441.53, ALogP 3.36, HBA 5, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2nnn(Cc3ccccc3Br)n2)cc1
InChIKey: LTTDWRYJYNXEFH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.24, ALogP 3.22, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Cc1nc2ccccc2n1C(=O)N1CCOCC1
InChIKey: RSJCFCMLFKAYID-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 245.28, ALogP 1.65, HBA 4, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCCCCC1
InChIKey: XMYSPEXUTQVECD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.89, ALogP 4.1, HBA 5, HBD 0, PSA 97.59, QED 0.55
Compound (SMILES): O=C(O)CCCn1cc(NC(=O)c2cccc(F)c2)cn1
InChIKey: LCRONAPEQQSWKN-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 291.28, ALogP 2.14, HBA 4, HBD 2, PSA 84.22, QED 0.85
Compound (SMILES): N=c1c2ccccc2[nH]c(=S)n1N
InChIKey: FKFDWNGCNQVMRB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 192.25, ALogP 0.89, HBA 4, HBD 3, PSA 70.59, QED 0.43
Compound (SMILES): CCOC(=O)CSc1nc(C)cc2c1C(=O)OC2
InChIKey: HENSCJMPPYGVHX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.31, ALogP 1.72, HBA 6, HBD 0, PSA 65.49, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1
InChIKey: KBTOROCNNAVOAC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.85, ALogP 2.31, HBA 5, HBD 0, PSA 72.91, QED 0.75
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)/C=C/N(C)C)cc1
InChIKey: CHCSATNMODJHKX-VAWYXSNFSA-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 268.36, ALogP 3.35, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): CCn1cc(Br)c(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)n1
InChIKey: WQWLONZWDUAUJC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 380.24, ALogP 3.48, HBA 5, HBD 1, PSA 73.22, QED 0.81
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccc(Cl)cc3)ccc21
InChIKey: ILLPIPKIQVRVJS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.9, ALogP 4.06, HBA 4, HBD 3, PSA 71.31, QED 0.27
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)c(OC)c1
InChIKey: QLPGPHPPKQZNJY-YBEGLDIGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.49, ALogP 3.73, HBA 6, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccncc2)no1
InChIKey: DAFGRRGLRHWZBD-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 493.54, ALogP 4.07, HBA 6, HBD 2, PSA 117.43, QED 0.46
Compound (SMILES): CCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3ccccc3nc21
InChIKey: NEFWKQLMAMXTLA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.46, ALogP 2.29, HBA 7, HBD 1, PSA 97.29, QED 0.54
Compound (SMILES): O=C(NCCc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIKey: QKVDHBMKQASIOE-XDJHFCHBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.41, ALogP 3.32, HBA 5, HBD 2, PSA 114.48, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3nc(SC)sc3c2)c1OC
InChIKey: AVXYHWJZXFEEOG-QPJJXVBHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 466.56, ALogP 3.93, HBA 8, HBD 2, PSA 114.82, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CSc1nnc2ccccn12
InChIKey: PKYKFGHSEMZFMK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.38, ALogP 1.45, HBA 6, HBD 2, PSA 88.39, QED 0.84
Compound (SMILES): C/C=C/c1ccc(OCCCCN2CC(C)CC(C)C2)c(OC)c1.O=C(O)C(=O)O
InChIKey: OPMLPYAYMBJHLW-HAAWTFQLSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 331.5, ALogP 4.87, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): CC(=O)c1ccc(NCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: VZYXBVVJRMQQME-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 2643 nM (pChEMBL 5.579999923706055)
Descriptors: MW 337.42, ALogP 2.65, HBA 4, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): C=CCOc1ccc(Br)cc1/C=C1/SC(Nc2ccc(C(=O)O)cc2)=NC1=O
InChIKey: LZXHKVFIGFVIGA-GZTJUZNOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.32, ALogP 4.79, HBA 5, HBD 2, PSA 87.99, QED 0.48
Compound (SMILES): Cc1cc(C(=O)NCc2ccco2)no1
InChIKey: GEDGIPFITBQUBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 206.2, ALogP 1.51, HBA 4, HBD 1, PSA 68.27, QED 0.83
Compound (SMILES): CNC(=O)CC1C(=O)N(C)C(=S)N1NC(=O)c1ccccc1
InChIKey: ZOKRTADITABMAQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.37, ALogP -0.1, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3cc(NC(C)=O)ccc3[nH]2)c1
InChIKey: LJKOXLDKQJOYSH-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 308.34, ALogP 3.15, HBA 3, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): O=C1c2ccccc2-c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c21
InChIKey: FXRODXJGLHGQFW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.38, ALogP 4.72, HBA 3, HBD 1, PSA 63.24, QED 0.54
Compound (SMILES): COc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1
InChIKey: AGQAENFTCGWHKW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.48, ALogP 3.32, HBA 8, HBD 0, PSA 84.59, QED 0.5
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)NC1CCCCC1
InChIKey: HBBSMNNXYTYALX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.34, ALogP 3.19, HBA 4, HBD 2, PSA 80.05, QED 0.91
Compound (SMILES): O=C(Nc1ccccn1)c1ccc2c(c1)OCO2
InChIKey: JRHINHCTXFHQIT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 242.23, ALogP 2.06, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: KVDARSNILXDMBB-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 295.39, ALogP 2.35, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): Cc1ccc(-c2csc3nc(CSc4nnc(-c5ccc(Cl)cc5)n4C)nc(O)c23)cc1
InChIKey: KDLCGKKFQGJMRO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.02, ALogP 6.11, HBA 8, HBD 1, PSA 76.72, QED 0.31
Compound (SMILES): Cc1ccc(/C=C2/C(=O)NC(=O)N(CC3CCCO3)C2=O)s1
InChIKey: PYZRUFWYEWOGBS-GHXNOFRVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.37, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1
InChIKey: BVYKEWNTVXGSHF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.42, ALogP 4.42, HBA 5, HBD 1, PSA 68.02, QED 0.44
Compound (SMILES): COC1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1
InChIKey: LZHHMOUNTDYDBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.86, ALogP 4.32, HBA 4, HBD 0, PSA 55.57, QED 0.67
Compound (SMILES): CNN=C(S)NCCC1=CCCCC1
InChIKey: KGWIEGNMLZERMF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.35, ALogP 1.89, HBA 2, HBD 3, PSA 36.42, QED 0.22
Compound (SMILES): Cc1cccc(-c2cccc(NC(=O)C3CCCN(C(=O)c4ocnc4C)C3)c2)c1
InChIKey: ZYKNHIFXGDEZJI-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 403.48, ALogP 4.45, HBA 4, HBD 1, PSA 75.44, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIKey: DFGDSWGIYUFWQJ-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 416.5, ALogP 4.08, HBA 5, HBD 3, PSA 104.73, QED 0.59
Compound (SMILES): CCc1nnc(NC(=O)CN2CCN(c3cccc(OC)c3)CC2)s1
InChIKey: NCTFYAAUCBUHSX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.47, ALogP 1.87, HBA 7, HBD 1, PSA 70.59, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2cnc3ccccn3c2=O)cc1
InChIKey: KOSKXFUEOMROEU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.3, ALogP 2.26, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): COc1ccc(-c2onc3cc(C(F)(F)F)cnc23)cc1
InChIKey: DGODSVAODNWUND-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 294.23, ALogP 3.92, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CN1CCN(CCCNC(=O)c2cc3c(=O)oc4ccccc4c3s2)CC1
InChIKey: QCRHEVGQIPCDDM-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 385.49, ALogP 2.38, HBA 6, HBD 1, PSA 65.79, QED 0.54
Compound (SMILES): O=C1CCCC2=C1C(c1ccccc1)CC(=O)N2c1ccccc1
InChIKey: OSBAJDNOTYNOIB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.39, ALogP 4.21, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1
InChIKey: IWYYOHBUUYRWNT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 313.35, ALogP 3.27, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): Fc1cccc(Cn2cc(C(=S)N3CCOCC3)c3ccccc32)c1
InChIKey: GYMHKNSXDKXTIR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.45, ALogP 3.84, HBA 3, HBD 0, PSA 17.4, QED 0.67
Compound (SMILES): O=c1cc(CN2CCC3(CC2)OCCO3)c2c(ccc3ccccc32)o1
InChIKey: OHFYARXGOMJXNH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 351.4, ALogP 3.29, HBA 5, HBD 0, PSA 51.91, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3cccc(Cl)c3C)nc1n2CC(=O)O
InChIKey: APIKBBZFIQZCFM-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 455.93, ALogP 4.07, HBA 7, HBD 2, PSA 110, QED 0.42
Compound (SMILES): COc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIKey: WKDWWDBVIZJFSS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.35, ALogP 3.43, HBA 5, HBD 0, PSA 72.68, QED 0.48
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1cnccn1
InChIKey: CWXNHIVIILYIQC-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 241.27, ALogP -0.61, HBA 5, HBD 1, PSA 89.02, QED 0.75
Compound (SMILES): CC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: VVHRFRKUIPVXFN-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 285.3, ALogP 1.7, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): COc1ccc(-c2coc3c(CN4CCCCC4)c(O)c(CN4CCCCC4)c(O)c3c2=O)cc1
InChIKey: ZVMDLRLVCHVZGX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 478.59, ALogP 4.85, HBA 7, HBD 2, PSA 86.38, QED 0.52
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)oc1ccccc12
InChIKey: WZXPTOAWVYDITL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.58, ALogP 3.84, HBA 8, HBD 1, PSA 135.23, QED 0.28
Compound (SMILES): Br.CCN(CC)CCN1Cc2ccccc2C1=N
InChIKey: TXALXVMECZLTJL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 231.34, ALogP 2.17, HBA 2, HBD 1, PSA 30.33, QED 0.84
Compound (SMILES): CC1CCN(C(=O)CN(CCc2ccccc2)S(C)(=O)=O)CC1
InChIKey: VPGWIPAAUIHIPU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.47, ALogP 1.75, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1
InChIKey: MYEMYQFQRIYMRS-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 411.48, ALogP 2.85, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=S)N1CCc1ccncc1
InChIKey: OEQBALMCXUFGNA-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 412.52, ALogP 2.16, HBA 5, HBD 1, PSA 74.77, QED 0.67
Compound (SMILES): O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1
InChIKey: GALFHKTZOYSLSQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.77, ALogP 3.61, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)sc1=S
InChIKey: ZTGJWUHGCGIEIZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.54, HBA 7, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=S)N3CCOCC3)c2C)ccc1Br
InChIKey: FAYFNRARWGTSMD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.35, ALogP 4.17, HBA 3, HBD 0, PSA 17.4, QED 0.71
Compound (SMILES): Cc1ccc(OCCCOc2cccc3cccnc23)cc1C
InChIKey: VTOXFJAGHCHRAY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.39, ALogP 4.7, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): COc1cc(OC)c(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1Cl
InChIKey: MITJIULMLMXGTB-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 478.95, ALogP 4.18, HBA 7, HBD 1, PSA 107.73, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIKey: BMQIKAIGPZQQFM-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 339.4, ALogP 4.59, HBA 4, HBD 2, PSA 84.27, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)cc1
InChIKey: POLPNUJAOPJLTN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.29, ALogP 2.13, HBA 5, HBD 0, PSA 90.17, QED 0.63
Compound (SMILES): CCCn1c(C(=O)c2ccccc2)nc2ccccc21
InChIKey: CCDNYWOLOVSAMV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.33, ALogP 3.68, HBA 3, HBD 0, PSA 34.89, QED 0.67