lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1
InChIKey: FURBPYAQTGCYBD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.2, ALogP 0.07, HBA 7, HBD 2, PSA 136.87, QED 0.34
Compound (SMILES): Clc1cccc(Cl)c1Cn1nnc(-c2cccs2)n1
InChIKey: GUCADKKMOBSVHP-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 311.2, ALogP 3.76, HBA 5, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1(O)N1CCCCC1
InChIKey: YNAYNLVTESDOLF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.28, ALogP 1.18, HBA 5, HBD 2, PSA 95.71, QED 0.62
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccs1
InChIKey: DPWSSTXIHXLAII-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.62, ALogP 5.43, HBA 5, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): NC(=O)C1CCN(C(=O)COc2cccc3ccccc23)CC1
InChIKey: UVUGRNJLFMQBJP-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 312.37, ALogP 1.94, HBA 3, HBD 1, PSA 72.63, QED 0.94
Compound (SMILES): COCCNC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O
InChIKey: VTOBEELYPUDIOH-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 333.34, ALogP -0.02, HBA 5, HBD 2, PSA 96.97, QED 0.58
Compound (SMILES): CCN(CC)c1nc2ccccc2n(Cc2cccc(OC)c2)c1=O
InChIKey: NRYHRBKQWORMCA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.42, ALogP 3.3, HBA 5, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): Cc1cc(C)c2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc2c1
InChIKey: DFPHXSJWGHAFEU-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 379.44, ALogP 3.82, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)c(C)c1
InChIKey: LEDYVAIHDFOYJY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 329.38, ALogP 3.68, HBA 6, HBD 1, PSA 81.16, QED 0.72
Compound (SMILES): CCOCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: IGXNPZLDPCPEKD-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 362.45, ALogP 2.18, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): Cc1cc2c(cc1C)CN(c1ccccc1)C2
InChIKey: VMWDBIOAPUWRNL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 223.32, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2
InChIKey: ITAYCPJRRCJTIL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 3.29, HBA 5, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccn4)cc3nc2s1
InChIKey: VILUDSYFMLGYLA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.53, ALogP 3.94, HBA 8, HBD 2, PSA 101.28, QED 0.4
Compound (SMILES): Cc1sc(NC(=O)CN2CCOCC2)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIKey: YLBJBGDKDRUJNN-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85413 nM (pChEMBL 4.067999839782715)
Descriptors: MW 498.63, ALogP 3.14, HBA 7, HBD 1, PSA 91.84, QED 0.56
Compound (SMILES): COc1ccc(OC)c(C(c2nnnn2Cc2ccccc2)N2CCC(C(N)=O)CC2)c1
InChIKey: JRZNPKKCBNAVPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.52, ALogP 2.03, HBA 8, HBD 1, PSA 108.39, QED 0.58
Compound (SMILES): COc1ccc2nc3oc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3cc2c1
InChIKey: IITGCWUQIAVQPQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.44, ALogP 4.97, HBA 5, HBD 0, PSA 58.81, QED 0.44
Compound (SMILES): CN(C)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: APAWBOUGMPJQKM-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 234.34, ALogP 1.71, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): Cc1ccc(-c2c(C#N)c(S)nc(C)c2C(=O)Nc2ccccc2C)o1
InChIKey: FEXNLDWMLQGWHQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.44, ALogP 4.68, HBA 5, HBD 2, PSA 78.92, QED 0.66
Compound (SMILES): Cc1cccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1
InChIKey: IQVUQCRJTVTDIW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 377.47, ALogP 2.39, HBA 6, HBD 1, PSA 90.29, QED 0.88
Compound (SMILES): Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VZVBDMJFUDTENQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 420.49, ALogP 2.47, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): Cc1cccc(/C=C2\Sc3ccc(C(=O)NCC4CCCO4)cc3N(C)C2=O)c1
InChIKey: PPHZEVLBHZMQJA-MTJSOVHGSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.52, ALogP 4.01, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: LFBPXCRWJWMIKV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.85, ALogP 4.69, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): COc1cc(CNC(C)(C)CO)ccc1OCC(=O)NC(C)(C)C
InChIKey: JKJGCAYXOUPLHM-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 338.45, ALogP 1.85, HBA 5, HBD 3, PSA 79.82, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCc2ccco2)c2ccccc2F)cc1
InChIKey: UZNLCJNMRILMKY-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 532.53, ALogP 3.79, HBA 6, HBD 3, PSA 133.89, QED 0.28
Compound (SMILES): Cc1ccc(CN2CCN(Cc3cnc(C)s3)CC2CCO)o1
InChIKey: CZWGFFHPJWEFQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.47, ALogP 2.42, HBA 6, HBD 1, PSA 52.74, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)N=C(N3CCc4ccccc43)N2)cc1
InChIKey: DKUPVJRRULFPNV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.41, ALogP 2.24, HBA 4, HBD 2, PSA 73.8, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(N)NCCc2ccc(Cl)cc2)cc1
InChIKey: URGDDANIHUIRFZ-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 351.86, ALogP 2.48, HBA 2, HBD 2, PSA 84.55, QED 0.64
Compound (SMILES): CC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21
InChIKey: QXWQUHBXWVNFMX-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 327.38, ALogP 3.52, HBA 5, HBD 0, PSA 65.37, QED 0.59
Compound (SMILES): Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1
InChIKey: HJVYLFAPJPGKEE-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 456.52, ALogP 2.59, HBA 6, HBD 0, PSA 89.29, QED 0.6
Compound (SMILES): Cc1cccnc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: PKQDOSZHMAIBHQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.79, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCN(CC)CC(O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1
InChIKey: XYEXGCQCDHETHC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.52, ALogP 4.22, HBA 5, HBD 1, PSA 54.7, QED 0.55
Compound (SMILES): c1ccc2c(c1)CCN(C1=Nc3cccc4cccc1c34)C2
InChIKey: BJCHQZQRIBAABW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.36, ALogP 4.29, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): COc1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: LEKYIHVWFVQKEF-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 354.41, ALogP 6.17, HBA 4, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: HYICQFGADMEWAW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 537.45, ALogP 4.9, HBA 8, HBD 1, PSA 93.65, QED 0.35
Compound (SMILES): COc1ccccc1N=C(S)NC1CCCCC1
InChIKey: YZZREAKHQZVIPX-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 264.39, ALogP 3.53, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccco1
InChIKey: RSLSYIMQDFAMCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.43, ALogP 4.26, HBA 5, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): C=CCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1
InChIKey: CVQWNHIEMKEHCE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.37, ALogP 2.15, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC)=C(C#N)C1c1cccnc1
InChIKey: FXKRUHFBWXBHRN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.5, ALogP 4.23, HBA 6, HBD 1, PSA 75.01, QED 0.74
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccs2)c1
InChIKey: OHFDQOCHXWEDGP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.57, ALogP 1.53, HBA 6, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1ccc(C=C(C#N)C#N)cc1
InChIKey: GFHNYZLHHUFONA-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 230.23, ALogP 2.55, HBA 4, HBD 0, PSA 95.16, QED 0.73
Compound (SMILES): Cc1nonc1NCn1nnc2ccccc21
InChIKey: PBYIQHBYWFYTSN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.23, ALogP 1.19, HBA 7, HBD 1, PSA 81.66, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2c(Cl)nc3ccccn23)cc1
InChIKey: KARUKOGUIUDNJS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.73, ALogP 3.25, HBA 4, HBD 1, PSA 55.63, QED 0.81
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(C)CC2)n3C)cc1
InChIKey: JNNKXIDSGRXAII-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 421.55, ALogP 2.69, HBA 6, HBD 1, PSA 62.63, QED 0.64
Compound (SMILES): Cc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1
InChIKey: DGTDOKZHSGHCRP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 356.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): CCOc1ccc(-n2c(SC(C)C)nc3c(c2=O)SCC3)cc1
InChIKey: XCBNFRLNMOYTDY-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 348.49, ALogP 3.78, HBA 6, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CN(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: HITPZRKXMGJIPL-MDZDMXLPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 315.4, ALogP 2.87, HBA 4, HBD 2, PSA 57.51, QED 0.67
Compound (SMILES): COc1cc(OC)cc(C2=NC3(CCC(C)CC3)N=C2S)c1
InChIKey: BOXZASCELYHHLN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.44, ALogP 3.74, HBA 4, HBD 1, PSA 43.18, QED 0.86
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCCN2CCOCC2)no1
InChIKey: SKPODZBJACVECH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.37, ALogP 1.41, HBA 6, HBD 1, PSA 76.83, QED 0.86
Compound (SMILES): O=C(CCn1cnnn1)N1CCCC(Nc2ccc(F)cc2)C1
InChIKey: NVLUXRNLRYXGIB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.36, ALogP 1.31, HBA 6, HBD 1, PSA 75.94, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NNC(=O)C2CCCN(C3CC(=O)N(c4ccccc4)C3=O)C2)cc1
InChIKey: IVXYLLSXHVYTAL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.5, ALogP 1.5, HBA 6, HBD 2, PSA 108.05, QED 0.53
Compound (SMILES): O=C(c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O)N1CCC2(CC1)OCCO2
InChIKey: INUXJQTWXUTKDL-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 463.51, ALogP 0.94, HBA 8, HBD 1, PSA 118.5, QED 0.71
Compound (SMILES): O=c1c2ccccc2sc2ccc(C#CC3(O)CCCCC3)cc12
InChIKey: TTZVNRHFYOELBO-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 334.44, ALogP 4.46, HBA 3, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1O
InChIKey: NDHNSVODXUTNDC-LCYFTJDESA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 338.32, ALogP 2.07, HBA 5, HBD 2, PSA 95.94, QED 0.66
Compound (SMILES): COCCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SCC2
InChIKey: XBPDSBUCJYKVDO-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 369.51, ALogP 1.64, HBA 7, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(CCO)CC2)c1C
InChIKey: HACXVPRQAOCXFW-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 440.57, ALogP 3.3, HBA 7, HBD 2, PSA 81.84, QED 0.59
Compound (SMILES): CC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1(=O)=O
InChIKey: XSZVWSFTLWWYOY-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 297.33, ALogP 1.06, HBA 4, HBD 1, PSA 91.75, QED 0.88
Compound (SMILES): COc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: NXYDIDCWFYLWKZ-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 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: CECJSNLAQXUWRR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.3, ALogP 1.05, HBA 5, HBD 2, PSA 94.09, QED 0.81
Compound (SMILES): Cc1cc(C)c(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c(C)c1
InChIKey: QHVDGHWNXQSHTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.56, ALogP 3.35, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): COC(=O)c1ccc(CSc2cc(C)c3cc(C)cc(C)c3n2)o1
InChIKey: WHTNXYZDYOFMLE-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 341.43, ALogP 4.83, HBA 5, HBD 0, PSA 52.33, QED 0.5
Compound (SMILES): O=C(CC1C(=O)N(c2ccccc2)C(=O)N1Cc1ccco1)Nc1ccccc1
InChIKey: JYBJVAJZUUUUAK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.41, ALogP 3.65, HBA 4, HBD 1, PSA 82.86, QED 0.65
Compound (SMILES): Nc1c(-c2cccs2)cnn1-c1nc(-c2ccc(F)cc2)cs1
InChIKey: FQJNMUIRHGOAFE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.42, ALogP 4.45, HBA 6, HBD 1, PSA 56.73, QED 0.6
Compound (SMILES): Cc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)o1
InChIKey: NCTAVPKIDZRNKR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.31, ALogP 2.31, HBA 6, HBD 1, PSA 106.97, QED 0.67
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cccc(F)c3)C2)cc1C
InChIKey: IOVHNNUDAANCLZ-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 369.44, ALogP 4.19, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): O=C(COc1nnnc2ccccc12)N1CCCc2ccccc21
InChIKey: DVZIPCOTDZSUJI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.35, ALogP 2.38, HBA 5, HBD 0, PSA 68.21, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)c1csc(C(=O)NN)c1-n1cccc1
InChIKey: OLNINIGAUBHFRQ-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 313.4, ALogP 1.32, HBA 6, HBD 2, PSA 94.19, QED 0.51
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)c1ccccc1C(=O)c1ccccc1
InChIKey: YQGAZWGZFYLNGI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.8, ALogP 4.93, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): COc1cc2nc(C3CCC3)n(NC(=O)C3CCC3)c(=O)c2cc1OC
InChIKey: DTCJGZUHCORMNG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 357.41, ALogP 2.55, HBA 6, HBD 1, PSA 82.45, QED 0.89
Compound (SMILES): CN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccccn1
InChIKey: IQLKJCXKTKSHBC-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 292.29, ALogP 2.36, HBA 4, HBD 0, PSA 63.41, QED 0.69
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(NCc4ccco4)nn23)CC1
InChIKey: XQCWDODBZIEJII-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.48, ALogP 2.06, HBA 9, HBD 1, PSA 114.86, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2N)ccc1Br
InChIKey: LXSIMNDVOPARDG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.31, ALogP 2.86, HBA 7, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): COc1ccc2[nH]c(C)c(-c3csc(N)n3)c2c1
InChIKey: VKPPEJCJEVDLLQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.33, ALogP 3.19, HBA 4, HBD 2, PSA 63.93, QED 0.74
Compound (SMILES): CCc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1
InChIKey: NXEWJJHTXVQUNZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 307.42, ALogP 4.39, HBA 4, HBD 0, PSA 38.67, QED 0.66
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/c3cccn3C)S2)c1
InChIKey: RBFHYEOAMATKJO-UVTDQMKNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.38, ALogP 3.42, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccc2O)CC1
InChIKey: KIRYUFFBMRZPFG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.85, ALogP 3.1, HBA 6, HBD 2, PSA 98.95, QED 0.59
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(C3CCCCC3)cc2)n1
InChIKey: ULVXDYPPPUOAAO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y1: cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1697 (Screening assay (NPY-Y1 agonists).)]
Measurement: EC50 = 12090 nM (pChEMBL 4.920000076293945)
Descriptors: MW 328.37, ALogP 3.63, HBA 5, HBD 1, PSA 90.06, QED 0.69
Compound (SMILES): CCCCn1c(NC(C)=O)c(C#N)c2nc3ccccc3nc21
InChIKey: MLAJMOVXMPAZRC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.36, ALogP 3.21, HBA 5, HBD 1, PSA 83.6, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccc3nonc3c2)C1
InChIKey: LOKCGQMABNKXKB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.83, ALogP 3.97, HBA 5, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nncs1
InChIKey: ZKIOKOGLRKIIEO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.48, ALogP 1.51, HBA 9, HBD 2, PSA 114.69, QED 0.53
Compound (SMILES): O=C(O)c1cccnc1SC1CC(=O)N(c2cccc3ccccc23)C1=O
InChIKey: WUOCCCDJNUTMDI-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 378.41, ALogP 3.36, HBA 5, HBD 1, PSA 87.57, QED 0.7
Compound (SMILES): COc1ccnc(Nc2cccc(C)c2)c1C#N
InChIKey: LKWZTPJYBVBUHU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 239.28, ALogP 3.01, HBA 4, HBD 1, PSA 57.94, QED 0.89
Compound (SMILES): CCCCn1c(SC(C)C(=O)c2ccc(OC)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: QIHHNONCRDTKPQ-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 = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 447.58, ALogP 3.86, HBA 7, HBD 1, PSA 104.28, QED 0.39
Compound (SMILES): CCn1ccnc1CN1CCCC(C(=O)c2ccc(OC)cc2OC)C1
InChIKey: ONLSECWSWYMFGV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.45, ALogP 3.02, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1
InChIKey: BZKSUNKUCCFPKV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.41, ALogP 2.57, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): NC(=O)NC(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIKey: FONIFVTXMMUWSS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.21, ALogP 0.64, HBA 5, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COc1cc(C(=O)NC2=NCCS2)ccc1OCc1c(C)noc1C
InChIKey: AYZDIDPKZWSNTQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.42, ALogP 2.71, HBA 7, HBD 1, PSA 85.95, QED 0.88
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: ZRACIFIPHJWNOB-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 388.41, ALogP 1.73, HBA 7, HBD 2, PSA 131.26, QED 0.59
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)NN=C1CCCCCC1
InChIKey: HICDIXCPXTXYDT-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 329.39, ALogP 4.92, HBA 2, HBD 2, PSA 36.75, QED 0.26
Compound (SMILES): CCOC(=O)C(NC(C)=O)(Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F
InChIKey: GKZSWWHNNZBILW-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 383.35, ALogP 0.7, HBA 6, HBD 3, PSA 127.59, QED 0.49
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(SC2=NCCS2)n1
InChIKey: JWOKQHIWSOTUTQ-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 408.56, ALogP 5.17, HBA 8, HBD 2, PSA 75.09, QED 0.6