lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2nc(SCCC#N)nc(C)c2c1
InChIKey: GKRIVSNRCPVCKJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 257.36, ALogP 3.56, HBA 4, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIKey: VHDNIJJGWWLOIF-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 295.34, ALogP 2.94, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Nc1nncn1C(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: PBQSDQFDPQKLLV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.16, ALogP 2.67, HBA 6, HBD 1, PSA 83.03, QED 0.86
Compound (SMILES): O=C(COC(=O)C1=COCCO1)Nc1ccc(OC(F)F)cc1
InChIKey: MDHBVELBIQJONK-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 329.26, ALogP 1.66, HBA 6, HBD 1, PSA 83.09, QED 0.8
Compound (SMILES): CCn1cnc2c1c(=O)n(CC(=O)OC)c(=O)n2Cc1ccccc1
InChIKey: CGIKCJNAVXVHCT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.36, ALogP 0.6, HBA 8, HBD 0, PSA 88.12, QED 0.63
Compound (SMILES): O=C(NCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1
InChIKey: MVBWJDOKGRUJBI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.56, ALogP 3.29, HBA 6, HBD 2, PSA 104.54, QED 0.5
Compound (SMILES): CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: RQIXNJMNDVUAKH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.54, ALogP 5.07, HBA 8, HBD 2, PSA 85.37, QED 0.53
Compound (SMILES): CSC1=NS(=O)(=O)c2c(C)nn(C)c2S1
InChIKey: KEFXWJITMPPIKH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.37, ALogP 1.24, HBA 6, HBD 0, PSA 64.32, QED 0.7
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccccc1O)=[N+]2C.[I-]
InChIKey: NRQZRFXIQMRNMR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.41, ALogP 3.9, HBA 3, HBD 1, PSA 49.54, QED 0.68
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccn3)ccc21
InChIKey: NKBHSMIJJQRLMN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.34, ALogP 1, HBA 6, HBD 1, PSA 94.2, QED 0.77
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2C(=S)NC(=O)C2CC(C)C)c1
InChIKey: PWWDAQXLNOXURW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 2.12, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC4(CC3)OCCO4)c2c1
InChIKey: QDCSZEPGRRVZLO-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 468.58, ALogP 4.12, HBA 7, HBD 0, PSA 77.96, QED 0.56
Compound (SMILES): C#CCNC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: BRQXMEIMCPFFSX-SIKLNZKXSA-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 445.44, ALogP 3.88, HBA 4, HBD 2, PSA 67.79, QED 0.64
Compound (SMILES): Cc1cccc(Oc2ncnc3oc(-c4ccccc4)cc23)c1C
InChIKey: YCJSWRJJVXCMCT-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 316.36, ALogP 5.3, HBA 4, HBD 0, PSA 48.15, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(N2CCN(CCO)CC2)nc1)N1CCCCC1
InChIKey: TYHPIZXWPVQYCO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.48, ALogP 0.37, HBA 6, HBD 1, PSA 76.98, QED 0.82
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(C)(C)C)c1C
InChIKey: JSRTXPSEKQNQQD-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 342.44, ALogP 3.55, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCC(C(=O)Nc1nc[nH]n1)(C(F)(F)F)C(F)(F)F
InChIKey: KGYQAFXLMSXYRW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.17, ALogP 2.26, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): COC(=O)c1c(NC(=O)C(Cl)Cl)sc2c1C(C(=O)OC)CC2
InChIKey: ZJMJTLFMPPKEKC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.22, ALogP 2.48, HBA 6, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccsc3)N3CCC[C@@]123
InChIKey: VVBUQSMAADPYIS-QRFRQXIXSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.92, ALogP 4.34, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCN1CCN(Cc2nnnn2C(C)(C)C)CC1
InChIKey: ATHCMIKVAJTWEQ-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 252.37, ALogP 0.57, HBA 6, HBD 0, PSA 50.08, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: QHAHZGZRURXRQU-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 415.99, ALogP 3.63, HBA 4, HBD 1, PSA 52.98, QED 0.47
Compound (SMILES): CCOC(=O)c1c(N/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)sc2c1CCCC2
InChIKey: RQSWPHQVVDXLRY-RVDMUPIBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 473.55, ALogP 3.69, HBA 7, HBD 2, PSA 87.74, QED 0.3
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIKey: VWZDTZHYRYPGHC-RGEXLXHISA-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 454.57, ALogP 4.57, HBA 5, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(c1ccccn1)S(=O)(=O)c1ccc(F)cc1
InChIKey: ZMOFWZDZWOEDBO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.47, ALogP 3.67, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=c1ccc(-c2ccccc2)nn1Cc1ccccc1F
InChIKey: PTTGSXXAQYVWCR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.3, ALogP 3.1, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): Cc1c(C(=O)NC(C)c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1
InChIKey: PSGZFJOLAKJHMT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.48, ALogP 5.34, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): C1CCN(Cc2nnnn2C2CCCC2)CC1
InChIKey: KQULFGVVJDMLEY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 235.33, ALogP 1.77, HBA 5, HBD 0, PSA 46.84, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIKey: UKVYKQAYLLUULJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.31, ALogP 3.5, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1C(=O)N1CCOCC1
InChIKey: XPZPSMMIFYKQEJ-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 439.36, ALogP 4.34, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CN1CCN(C(=O)C2=C[C@H](c3ccc4c(c3)OCO4)C[C@H](OCc3ccc(CO)cc3)O2)CC1
InChIKey: YVHNZEVQEZCTSX-SQJMNOBHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.53, ALogP 2.61, HBA 7, HBD 1, PSA 80.7, QED 0.7
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCCc1ccccc1
InChIKey: FGSINVQTOQTIPN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 346.43, ALogP 3.39, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): CCCCOc1ccc(C(CC(=O)NC)C(=O)O)cc1
InChIKey: FIMCZBWYIVJRCZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 2.17, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)n1Cc1ccccc1
InChIKey: FFCYAGZZQDETHY-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 365.42, ALogP 4.18, HBA 6, HBD 1, PSA 89.64, QED 0.42
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCOCC1
InChIKey: XJSZKSHQRAXXSJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.33, ALogP 2.83, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C(NC1CCCC1)C(c1ccccc1F)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2
InChIKey: WUGUVKRAZQONHJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.59, ALogP 5.03, HBA 5, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): CCOc1ccc(C2CC(c3cccc(OC)c3)Nc3ncnn32)cc1
InChIKey: IBYVMGIKGXBCNA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.42, ALogP 3.83, HBA 6, HBD 1, PSA 61.2, QED 0.76
Compound (SMILES): O=C(Nc1nnc2n1CCS2)c1ccc(Br)o1
InChIKey: ZESHXTLJIOCCNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.15, ALogP 1.99, HBA 6, HBD 1, PSA 72.95, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N3CCC(C)CC3)c(C)cc2C)cc1
InChIKey: DDNXSGVEPBWMTE-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 450.63, ALogP 3.86, HBA 4, HBD 0, PSA 74.76, QED 0.69
Compound (SMILES): Cc1cnc(C(=O)Nc2nnc(C3CC3)s2)cn1
InChIKey: CVIXRKWMOKLGBJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 261.31, ALogP 1.77, HBA 6, HBD 1, PSA 80.66, QED 0.91
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1C1CCC(O)CC1
InChIKey: XTBFOXVYXVCSCM-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 329.43, ALogP 2.11, HBA 6, HBD 2, PSA 79.45, QED 0.88
Compound (SMILES): CCOC(=O)c1cc(CNC(=O)c2c(C)oc3c2CCCC3)c(C)o1
InChIKey: RGRHAPBOCSQXCR-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 345.4, ALogP 3.47, HBA 5, HBD 1, PSA 81.68, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)c1
InChIKey: IJDYCFNUYPIQSI-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 371.46, ALogP 3.87, HBA 3, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)Cn3nc(C)nc3C)cc12
InChIKey: AGFWYRJIAJSVTE-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 462.55, ALogP 3.82, HBA 8, HBD 1, PSA 91.4, QED 0.38
Compound (SMILES): CCn1nc(NC(=O)COC)c2cc3cc(C)ccc3nc21
InChIKey: ZGNSAMFGDQSSEJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.35, ALogP 2.5, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccccc1
InChIKey: BFCNIOLRCHODJL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.3, ALogP 1.6, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)c2ccco2)cc1
InChIKey: HLADKWQVXVEQCN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.45, ALogP 2.91, HBA 5, HBD 2, PSA 101.55, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(-c2csc(NC(=O)CN3CCC(C)CC3)n2)cc1
InChIKey: LBVZJVQHGRYEID-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 387.51, ALogP 3.66, HBA 6, HBD 1, PSA 71.53, QED 0.77
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)NC2CCCCC2)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: NLIIOQVXQNLTNA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.95, ALogP 4.27, HBA 6, HBD 2, PSA 115.59, QED 0.69
Compound (SMILES): Cc1ccc(-n2nnc3c(SCC(=O)NCc4ccco4)ncnc32)cc1
InChIKey: FBEIRJYMEOMXFG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.43, ALogP 2.52, HBA 8, HBD 1, PSA 98.73, QED 0.41
Compound (SMILES): CCCCCn1nnc2c(=O)oc3ccccc3c21
InChIKey: LHDPKWKYGBRRCX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.29, ALogP 2.73, HBA 5, HBD 0, PSA 60.92, QED 0.53
Compound (SMILES): CCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: NKDBUUVZVPDJTQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.47, ALogP 2.39, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CC(CC(=O)NCC1CCCO1)c1ccccc1
InChIKey: QJWRRTGGLJRYAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.34, ALogP 2.48, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIKey: RKGMMDHXCGCHAQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 434.49, ALogP 3.04, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): N#CC1(c2ccccc2)CCC(=NO)CC1
InChIKey: IHEYHDNQIOYVLT-QINSGFPZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 214.27, ALogP 2.85, HBA 3, HBD 1, PSA 56.38, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2=NCCS2)cc1Cl
InChIKey: FUXODYGFMVOKKU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 254.74, ALogP 2.48, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cc1cc(C)cc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3nc4ccccc4nc32)c1
InChIKey: UKPUXOJXROFIMT-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 517.59, ALogP 4.82, HBA 8, HBD 2, PSA 112.76, QED 0.35
Compound (SMILES): O=C(NCC1OCCc2ccccc21)c1ccco1
InChIKey: NWZMQXVXEVYQFP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.29, ALogP 2.32, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): Cc1ccccc1N=C(S)NCc1ccc(Cl)cc1
InChIKey: AKBBTWZOSWMKEN-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 290.82, ALogP 4.36, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccnc(NC(c2ccccc2O)c2oc(CO)cc(=O)c2O)c1
InChIKey: FHXJAOWZPUKPTO-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 354.36, ALogP 2.45, HBA 7, HBD 4, PSA 115.82, QED 0.56
Compound (SMILES): COc1ccc(-c2noc(CN(C)C(=O)c3ccc4c(c3)OCO4)n2)cc1OC
InChIKey: AFFVEPOGBMYMQD-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 397.39, ALogP 2.75, HBA 8, HBD 0, PSA 96.15, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(C)s2)s1
InChIKey: MKZWIGWOTWLTAQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 238.34, ALogP 3.07, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COCCNC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: ACVDZMPHOIUDFV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.04, ALogP 2.69, HBA 4, HBD 1, PSA 68.54, QED 0.63
Compound (SMILES): CC(C)(C)[C@@H]1C=C(C(=O)Nc2ccccc2)O[C@H](OCc2ccc(CO)cc2)C1
InChIKey: NIXQRTKMJXXOKQ-KNQAVFIVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.5, ALogP 4.63, HBA 4, HBD 2, PSA 67.79, QED 0.75
Compound (SMILES): CCn1nnnc1SCC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: FNMHHCNSTAKKDH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.46, ALogP 3.25, HBA 6, HBD 0, PSA 63.91, QED 0.66
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1cccc(O)c1
InChIKey: CZWRYIMSASAMTE-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 351.43, ALogP 3.94, HBA 5, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): CCOC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C
InChIKey: BAPULDMHDZMORO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.55, ALogP 3.66, HBA 9, HBD 0, PSA 79.01, QED 0.32
Compound (SMILES): CSc1nc2ccc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)cc2s1
InChIKey: NMEKSKJYUMLFBG-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 387.49, ALogP 3.6, HBA 6, HBD 1, PSA 75.44, QED 0.68
Compound (SMILES): O=C(OCC(=O)N1CCOCC1)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: AIKFLDKOCLUBQE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 342.4, ALogP 2.06, HBA 4, HBD 1, PSA 71.63, QED 0.87
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1OC
InChIKey: YKIRPCCPQBQNCY-ACFHMISVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): COc1cc(C(=O)NCCOc2cc(C)cc(C)c2)cc(OC)c1OC
InChIKey: HVESUJUCMUQWIN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.42, ALogP 3.14, HBA 5, HBD 1, PSA 66.02, QED 0.73
Compound (SMILES): O=c1c(Cc2ccc(F)cc2)c(O)ccn1Cc1cccc(Cl)c1
InChIKey: YLPBIISHELCFJM-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 343.79, ALogP 3.99, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): Cc1ccc(N=C(S)N(CCCN2CCC(C)CC2)Cc2ccco2)cc1C
InChIKey: SRABAOQNRRWRGL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 399.6, ALogP 5.44, HBA 3, HBD 1, PSA 31.98, QED 0.38
Compound (SMILES): O=C(NC1CCCCC1)c1cc(F)cc2c1OCOC2
InChIKey: UBWFVSANLCYINB-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 279.31, ALogP 2.75, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): [O-]c1n[n+](-c2ccc(Cl)cc2)cc2ccccc12
InChIKey: WENMELRXJYNJOM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 256.69, ALogP 2.24, HBA 2, HBD 0, PSA 39.83, QED 0.63
Compound (SMILES): CCOC(=O)CSc1nc(O)c2c(n1)-c1ccccc1CC2(C)CC
InChIKey: NQYHNFPZDNRLKO-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 358.46, ALogP 3.73, HBA 6, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCCC4)sc3nc12
InChIKey: AUJBCVAIJIALKE-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 355.46, ALogP 3.67, HBA 5, HBD 1, PSA 63.47, QED 0.71
Compound (SMILES): O=S(=O)(Cc1ccccc1)NCCc1ccc(F)cc1
InChIKey: NEAJJHXJSAVCBD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.36, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): Nc1nnc(SCCCC(=O)c2ccccc2)s1
InChIKey: OCNGOTLSEVSHLJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.39, ALogP 2.88, HBA 6, HBD 1, PSA 68.87, QED 0.5
Compound (SMILES): COc1ccc(N2CCOCC2)c(NC(=O)c2ccc(Br)o2)c1
InChIKey: WMNZKYBFKUZSPC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.23, ALogP 3.14, HBA 5, HBD 1, PSA 63.94, QED 0.88
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NNC(=O)COc3cccc4ccccc34)c2c1C
InChIKey: DLSURAUEEASJAH-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 2015 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.56, ALogP 3.78, HBA 7, HBD 2, PSA 93.21, QED 0.26
Compound (SMILES): Cc1cc(C(=O)NCc2ccco2)on1
InChIKey: FOVJPRMNBVQNEO-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 206.2, ALogP 1.51, HBA 4, HBD 1, PSA 68.27, QED 0.83
Compound (SMILES): Cc1cc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)nc(C)n1
InChIKey: NQCIWVZXQAWJKZ-NTEUORMPSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.82, ALogP 3, HBA 6, HBD 1, PSA 95.74, QED 0.85
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccco1
InChIKey: ANWGELFMPTZVER-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.33, ALogP 4.54, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCCCN3CCOCC3)c3ccccc3c2=O)c(OC)c1
InChIKey: XAXVKZUFSRCTLH-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 452.51, ALogP 1.85, HBA 8, HBD 1, PSA 94.92, QED 0.52
Compound (SMILES): Cc1cc(C(=O)Nc2nccs2)c2cc(F)ccc2n1
InChIKey: OOFNPHFBKPRQNT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.32, ALogP 3.39, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: LGBTZTVEMHLZST-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.57, ALogP 5.57, HBA 7, HBD 1, PSA 91.56, QED 0.35
Compound (SMILES): CC1CCCCC1n1c(=S)[nH]c2ccccc2c1=O
InChIKey: LWNRFDYFXURUJL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.39, ALogP 3.81, HBA 3, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: JYTTUZGNGPOHCQ-CMDGGOBGSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 296.35, ALogP 3.7, HBA 4, HBD 1, PSA 55.12, QED 0.75