lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cnn2c1nc(N1CCCCC1)c1ccccc12
InChIKey: GGAOILGQGKKKOA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.33, ALogP 2.74, HBA 5, HBD 0, PSA 57.22, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)NCc2ccccc2F)c1
InChIKey: LTVVFAUOELKZDR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.3, ALogP 3.16, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): Cc1[nH]c(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1C(=O)N1CCCC1
InChIKey: FTELYMUGOXHNHS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.91, ALogP 3.63, HBA 3, HBD 2, PSA 82.27, QED 0.83
Compound (SMILES): CCOc1cc(NC(=O)Nc2ccccc2)c(OCC)cc1NC(=O)CC
InChIKey: BJNHHOSNAOQFEU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 371.44, ALogP 4.48, HBA 4, HBD 3, PSA 88.69, QED 0.64
Compound (SMILES): COc1ccccc1OCCn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: YJQDXDKGJBHLTI-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 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): CN(C)C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIKey: JNFQYTPSYDIURV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.41, ALogP 3.62, HBA 4, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CC(=O)Oc1ccc(N(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WYYNLSPGCRXZHN-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 381.45, ALogP 4.45, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): c1ccc2sc(Nc3nc4cc5c(cc4s3)OCO5)nc2c1
InChIKey: JJXVDMDKAYLNFO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 4.38, HBA 7, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): O=C(CC1C(=O)NCCN1C(=S)Nc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: BXQVEPADPAZKIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.5, ALogP 1.98, HBA 5, HBD 3, PSA 91.93, QED 0.64
Compound (SMILES): O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUQVBTPMGUJRIK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.94, ALogP 3.12, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): O=c1c(-c2cccc3ccccc23)[n+]([O-])c2ccccc2n1O
InChIKey: COOGPWUPEJTRLV-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 304.31, ALogP 2.69, HBA 4, HBD 1, PSA 69.17, QED 0.33
Compound (SMILES): Cc1cc(C)cc(OCc2nnc(SCC(=O)NC3CC3)n2C)c1
InChIKey: HPJCBKGJBRLPEN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 346.46, ALogP 2.38, HBA 6, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): N#Cc1ccc(OC(=O)c2cnccn2)cc1
InChIKey: JXXMUNMNICJHLV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 225.21, ALogP 1.57, HBA 5, HBD 0, PSA 75.87, QED 0.57
Compound (SMILES): COc1cc(/C=C2/C(=O)CNC2=O)ccc1O
InChIKey: WUKYSHSRTGYFLQ-YWEYNIOJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 233.22, ALogP 0.48, HBA 4, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): COCCn1c(SCCN2CCCCC2)nc2ccccc2c1=O
InChIKey: WCEPZOFDKIZJJA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.48, ALogP 2.62, HBA 6, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): FC(F)(F)c1cccc(OCCN2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: FONLYMVVYMUQOR-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 364.41, ALogP 3.9, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CCn1cnc2sc(C(=O)Nc3ccccc3OC)c(C)c2c1=O
InChIKey: XUVWMFWDMTWMKB-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 343.41, ALogP 3.05, HBA 6, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)CCn2c(=O)c3cccn3c3ccccc32)cc1C
InChIKey: UWTXWDYJTJRJHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.43, ALogP 3.9, HBA 4, HBD 1, PSA 55.51, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NCc2ccc3[nH]c(C)cc3c2)cc1OC
InChIKey: JNOLLMRNUVKLJW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.38, ALogP 3.42, HBA 3, HBD 2, PSA 63.35, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIKey: HGZGDIDYDNBORE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.55, ALogP 3.01, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2C(=O)Nc2ccccn2)cc(OC)c1OC
InChIKey: GICLFQQTPHBFDL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.43, ALogP 3.61, HBA 6, HBD 2, PSA 98.78, QED 0.62
Compound (SMILES): CCN1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1
InChIKey: RKLLQLQRLGYKFA-CMDGGOBGSA-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 308.38, ALogP 2.86, HBA 5, HBD 0, PSA 56.3, QED 0.87
Compound (SMILES): COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1
InChIKey: LKXZUOBBJRPTGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.48, ALogP 5.14, HBA 7, HBD 0, PSA 83.08, QED 0.23
Compound (SMILES): CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: CAUBUZUYXYKLTH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.55, ALogP 0.86, HBA 7, HBD 1, PSA 110.48, QED 0.63
Compound (SMILES): CN1CCC(N(C)CC(O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: RJQPXFSKXSURBW-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 248.37, ALogP 1.75, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccoc1
InChIKey: KVJKZPIMYZVRCS-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 332.36, ALogP 3.49, HBA 5, HBD 1, PSA 89.25, QED 0.91
Compound (SMILES): COc1cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1
InChIKey: VXGJTMYACOZJHX-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 447.6, ALogP 4.81, HBA 4, HBD 1, PSA 36.97, QED 0.55
Compound (SMILES): O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NC1CCCC1
InChIKey: MXQYLTMCVZXJBD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.9, ALogP 3.4, HBA 4, HBD 2, PSA 88.41, QED 0.75
Compound (SMILES): COc1ccc([C@H]2C=C3CN(C(=O)OC(C)(C)C)S(=O)(=O)[C@H]3C[C@H]2OC(=O)c2cccs2)cc1
InChIKey: ZEXHGSUHEPYWJZ-SBHAEUEKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 505.61, ALogP 4.35, HBA 8, HBD 0, PSA 99.21, QED 0.45
Compound (SMILES): O=C(NCCN1CCNC1=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIKey: OARZYOARYQZYOM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 412.41, ALogP 1.59, HBA 3, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): CC(NC(=O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1)c1ccc(C(C)(C)C)cc1
InChIKey: QGXURXVGPIJLIT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.49, ALogP 4.63, HBA 5, HBD 1, PSA 90.06, QED 0.48
Compound (SMILES): Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Cl)cc1
InChIKey: HDZHOCKNKDEXPZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.83, ALogP 5.21, HBA 3, HBD 0, PSA 39.07, QED 0.46
Compound (SMILES): CC1=CC(=C(C#N)C#N)C=C(C)N1CCN1CCNCC1
InChIKey: FKMCEGTXGXEIQP-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 283.38, ALogP 1.36, HBA 5, HBD 1, PSA 66.09, QED 0.79
Compound (SMILES): O=C(c1ccc(F)cc1)c1ccc(CN2C(=O)c3ccccc3C2=O)o1
InChIKey: SVGFVCVFNSQVRG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.32, ALogP 3.45, HBA 4, HBD 0, PSA 67.59, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2
InChIKey: UFACAUWKRHKLHD-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 357.48, ALogP 4.26, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: KYTJCSDSJHTRTR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.89, ALogP 3.61, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COc1cccc(-c2nnc(SCN3C(=O)c4ccccc4C3=O)n2C)c1
InChIKey: WFVSARXJGKGBJH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.43, ALogP 2.84, HBA 7, HBD 0, PSA 77.32, QED 0.5
Compound (SMILES): CCOc1cc(/C=C2\N=C(SC(C)C(N)=O)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O
InChIKey: AQMUIEAWZAIBLI-YBEGLDIGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 477.49, ALogP 3.74, HBA 7, HBD 2, PSA 114.45, QED 0.56
Compound (SMILES): CS(=O)(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: KHQBRKAWIQURCA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.45, ALogP 1.83, HBA 5, HBD 1, PSA 65.79, QED 0.84
Compound (SMILES): Clc1ccc(-c2csc(N3CCOCC3)n2)cc1
InChIKey: GGDHOWPTGBRPMC-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 280.78, ALogP 3.3, HBA 4, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)c1nnc(-c2ccncc2)o1
InChIKey: ZBVYHGNWEVOAFO-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.42, ALogP 2.15, HBA 7, HBD 0, PSA 106.26, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2C12OC1CCCCC1O2
InChIKey: BXNQCLJYOVTQDD-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 245.28, ALogP 2.15, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): Cn1cnnc1Sc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)o1
InChIKey: CCBQFWIHVAMBDB-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 391.54, ALogP 2.37, HBA 8, HBD 1, PSA 70.56, QED 0.78
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc(C)c2)c1
InChIKey: PTKBYSSHVPWNBN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 368.48, ALogP 1.56, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)n1
InChIKey: VAQOGEFIAXRZGC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.34, ALogP 1.14, HBA 7, HBD 2, PSA 119.51, QED 0.82
Compound (SMILES): CCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: VTRJZFQRCCPLCU-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 347.87, ALogP 4.49, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)CC1
InChIKey: WMMRDPXCJKJVCO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.55, ALogP 1.48, HBA 5, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): Cc1ccc(-n2cc(C(=O)c3ccc4ccccc4c3O)cn2)cc1
InChIKey: VOUFSVWPQYVGIH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.37, ALogP 4.27, HBA 4, HBD 1, PSA 55.12, QED 0.57
Compound (SMILES): Cc1nn(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2cc3ccccc3n12
InChIKey: DBSCQLNYSMTTJI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.42, ALogP 1.32, HBA 7, HBD 0, PSA 78.07, QED 0.67
Compound (SMILES): O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccc(Cl)c1Cl
InChIKey: FTOIGFUSNPYMAP-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 414.29, ALogP 6.39, HBA 3, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)n1
InChIKey: VDQCVKOUDOCQIB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.37, ALogP 3.7, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21
InChIKey: BVOXZPNKUCNECJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.51, ALogP 2.21, HBA 9, HBD 2, PSA 119.94, QED 0.3
Compound (SMILES): COC(=O)c1nnn(CC(=O)Nc2ccc(C)c(F)c2)c1C(=O)OC
InChIKey: GZBBBMGAAODKCJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 350.31, ALogP 0.94, HBA 8, HBD 1, PSA 112.41, QED 0.8
Compound (SMILES): O=C(O)COc1ccccc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: HMAKWALXEGBUMK-FOWTUZBSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.42, ALogP 2.5, HBA 5, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)n1C
InChIKey: SWHNHIYIWNYPHF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.48, ALogP 1.43, HBA 10, HBD 1, PSA 113.8, QED 0.45
Compound (SMILES): c1ccc(CNc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: GSBWFHAUNQLARB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.38, ALogP 3.49, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): CN=C(S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: UFJSZQMOEYIMID-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.41, ALogP 2.45, HBA 4, HBD 3, PSA 79.27, QED 0.29
Compound (SMILES): COCCn1c(C2CCCCC2)nc2sc3ccccc3c(=O)c2c1=O
InChIKey: HTFGMXOJZWPQRF-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 370.47, ALogP 3.67, HBA 6, HBD 0, PSA 61.19, QED 0.66
Compound (SMILES): CC(C)=CC[N+]1(C)CCCCC1.[Br-]
InChIKey: QKSHAOZSLUCLJQ-UHFFFAOYSA-M
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 168.3, ALogP 2.58, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CC1CCN(S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)CC1
InChIKey: WQDRSTPMGQRADD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 0, PSA 87.65, QED 0.71
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1
InChIKey: FVGFCDILBFZIOI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.49, ALogP 5.7, HBA 5, HBD 1, PSA 73.59, QED 0.39
Compound (SMILES): Cc1cccc(OCCCCc2c(C)n[nH]c2C)c1C
InChIKey: YAKVYPBANGBVEI-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 272.39, ALogP 4.05, HBA 2, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): CCNC(=O)CSc1nc(-c2ccccc2)cs1
InChIKey: BNPSDTPYRHDHLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.4, ALogP 3.04, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCCc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccc(C)o4)CC3)sc2n1
InChIKey: ZVHQLEDTZVYINF-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.52, ALogP 2.54, HBA 8, HBD 1, PSA 92.74, QED 0.67
Compound (SMILES): CCCCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nnc1C(CC)N(C)C
InChIKey: QRDZBHKGPVQDNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.66, ALogP 2.22, HBA 8, HBD 0, PSA 88.4, QED 0.48
Compound (SMILES): Nc1nc(NCc2ccccc2Cl)n(-c2ccccc2)n1
InChIKey: DOUGEVSLNABKTL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.77, ALogP 3.12, HBA 5, HBD 2, PSA 68.76, QED 0.78
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: FIGFDJWTIYHCRS-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.8, ALogP 2.76, HBA 5, HBD 2, PSA 104.58, QED 0.57
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2Cl)cc1
InChIKey: QGLVNPIBAZQKPQ-MHWRWJLKSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.82, ALogP 3.12, HBA 5, HBD 1, PSA 88.42, QED 0.45
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCCCCC2)C1
InChIKey: YDIMNWJTNGPSIX-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 372.47, ALogP 2.99, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): COc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(O)nc2c1
InChIKey: YKCNIVFLKXYNJW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.57, ALogP 4.25, HBA 9, HBD 1, PSA 89.19, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)cc1
InChIKey: RJYCPZFNCCFPJZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.51, ALogP 2.85, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccccn2)cc1
InChIKey: HYFHLLYBALCBEZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 423.54, ALogP 3.8, HBA 6, HBD 1, PSA 88.08, QED 0.65
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: LRZWSBARMBBQBL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 250.3, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CC(C)CC(c1nnnn1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: KQPUOKKOLZANMA-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 422.53, ALogP 3.05, HBA 7, HBD 0, PSA 80.29, QED 0.56
Compound (SMILES): O=C(OCC(=O)N1CCCC1)c1ccco1
InChIKey: QITWVRUQHZXGBP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 223.23, ALogP 1.06, HBA 4, HBD 0, PSA 59.75, QED 0.72
Compound (SMILES): CC(C)c1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)o1
InChIKey: VMDYNDLAIHYPBL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.31, ALogP 3.83, HBA 6, HBD 0, PSA 56.74, QED 0.72
Compound (SMILES): O=C(COc1ccc(Br)cc1CO)Nc1ccccc1F
InChIKey: UVDSMDCHUQVMMB-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 354.18, ALogP 3.1, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C)nc2c(C#N)cnn2c1C
InChIKey: NDTWSNKARDZRSI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.25, ALogP 1.39, HBA 6, HBD 0, PSA 80.28, QED 0.75
Compound (SMILES): CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1
InChIKey: LPUPVUOWWXPNAY-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 348.47, ALogP 3.75, HBA 7, HBD 0, PSA 62.06, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)no1
InChIKey: CEIQOLGPFJFTCR-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 289.29, ALogP 0.87, HBA 5, HBD 1, PSA 92.51, QED 0.66
Compound (SMILES): C=CCSc1nc2sc(C)c(C)c2c(=O)n1N
InChIKey: OWKIGIGJTAAQJU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 267.38, ALogP 2.07, HBA 6, HBD 1, PSA 60.91, QED 0.4
Compound (SMILES): O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1cccc2ccccc12
InChIKey: SPUYPRORMBDSIQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.36, ALogP 4.58, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3CCCN3c3ccc(C(F)(F)F)cc32)cc1
InChIKey: XCTPAYMTGVSIMD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.43, ALogP 4.19, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1
InChIKey: JGQUYOVUWDUVLF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.47, ALogP 4.98, HBA 4, HBD 0, PSA 50.52, QED 0.47
Compound (SMILES): O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1
InChIKey: CZDHYXDVCUIOEU-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 302.17, ALogP 3.21, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccc(C(=O)O)cc2)c1
InChIKey: GCUANIUMINABNX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.35, ALogP 3.61, HBA 3, HBD 2, PSA 91.67, QED 0.84
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1
InChIKey: YFCBXWBAKZYUAZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.58, ALogP 4.35, HBA 9, HBD 1, PSA 102.33, QED 0.42
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIKey: BCELJLQUDGWTPD-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 351.41, ALogP 3.7, HBA 7, HBD 1, PSA 88.9, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCOCC2)cc1
InChIKey: JKWNLKDBSGMOQP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.34, ALogP 2.82, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCc1cc(-c2nnc(S)n2-c2cccc(C)c2)cs1
InChIKey: CVJJJMKMVUDJTK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.44, ALogP 4.16, HBA 5, HBD 1, PSA 30.71, QED 0.74