lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1
InChIKey: KUFRUMHEWLMNLW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.47, ALogP 3.54, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CCC(O)C1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1
InChIKey: ANPWNWZIXYMHEQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.58, ALogP 3.75, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): CC1CC2(O)c3no[n+]([O-])c3CCC2N1O
InChIKey: NSIBDLLGOLJQBW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 227.22, ALogP -0.71, HBA 6, HBD 2, PSA 96.67, QED 0.57
Compound (SMILES): NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: BCSSRIADXUKQFO-AATRIKPKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.21, ALogP 0.64, HBA 5, HBD 1, PSA 112.53, QED 0.36
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: ISXQBDYEQMFBMP-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 455.7, ALogP 1.92, HBA 8, HBD 0, PSA 88.12, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(SC)cc3)cc2)CC1
InChIKey: ZJFSABJXHDOCEH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.55, ALogP 4.19, HBA 4, HBD 2, PSA 47.61, QED 0.73
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)C(C)Oc1ccccc1
InChIKey: CLQBPBCFMMONHY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 388.43, ALogP 3.81, HBA 6, HBD 1, PSA 77.75, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(Nc3ncccn3)n2)cc1
InChIKey: WBIKZIUPVHWZJJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 311.37, ALogP 3.3, HBA 6, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): CC(C)Oc1cccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccccc3n2)c1
InChIKey: CRCQCTFPJPBZEO-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 453.56, ALogP 3.41, HBA 5, HBD 0, PSA 79.81, QED 0.59
Compound (SMILES): Cc1nc(C(=O)NCCC(C)C)sc1C1(C)CC(c2ccccc2)=NO1
InChIKey: SRAYPXCUTOEYLC-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 371.51, ALogP 4.27, HBA 5, HBD 1, PSA 63.58, QED 0.82
Compound (SMILES): COC(=O)/C=C1/SC(NC(=O)c2ccc(OC)cc2)=NC1=O
InChIKey: CMINJRUCZHOFCH-JXMROGBWSA-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 320.33, ALogP 1.11, HBA 6, HBD 1, PSA 94.06, QED 0.66
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)C1
InChIKey: JPBWMQXCFJRMKJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.46, ALogP 3, HBA 7, HBD 1, PSA 118.54, QED 0.68
Compound (SMILES): CCC(C)(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: CQZRENWGEUHAFZ-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 423.58, ALogP 2.62, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: CIXOQPBTJZNKOM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 345.83, ALogP 2.17, HBA 6, HBD 1, PSA 89.02, QED 0.9
Compound (SMILES): Cc1ccc(OCCN(C)C)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: LXRDTBPMASMZFM-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 224.26, ALogP 1.84, HBA 4, HBD 0, PSA 55.61, QED 0.57
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIKey: FVWNFGDEQLTRKG-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 419.48, ALogP 3.4, HBA 5, HBD 1, PSA 80.64, QED 0.49
Compound (SMILES): CC1CCC(NC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)CC1
InChIKey: FQIUACSPVXEFSL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 393.48, ALogP 3.84, HBA 4, HBD 1, PSA 76.38, QED 0.81
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: ZQTKWFPFPUQVNK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.42, ALogP 2.39, HBA 5, HBD 1, PSA 84.94, QED 0.89
Compound (SMILES): CC1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCc2ccccc21
InChIKey: YUNQGJPDGAHFTP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.59, ALogP 4.12, HBA 5, HBD 0, PSA 58.44, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC(C)C)no2)cc1
InChIKey: OTTGQCPZINNXJF-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 260.29, ALogP 2.49, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): N#Cc1ccc(N2CCCC2C(=O)O)c([N+](=O)[O-])c1
InChIKey: UYIWNUZVBXSYDJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 261.24, ALogP 1.52, HBA 5, HBD 1, PSA 107.47, QED 0.65
Compound (SMILES): CCc1cccc(CC)c1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1
InChIKey: ALGACUCLUWUOSZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 520.65, ALogP 4.67, HBA 5, HBD 1, PSA 92.78, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1
InChIKey: WLERTJFOQPJJGN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.1, ALogP 4.5, HBA 5, HBD 1, PSA 85.61, QED 0.34
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)c2ccccc2)=C(C#N)C12CCCC2
InChIKey: VURXCZVXMSCVOT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.45, ALogP 3.2, HBA 6, HBD 2, PSA 102.7, QED 0.81
Compound (SMILES): CN(C)c1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: KKRVHTFWHOFXFI-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 566.67, ALogP 8.5, HBA 2, HBD 0, PSA 23.55, QED 0.22
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C(C)C)C2
InChIKey: UOSRAQJYYHIMDL-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  8890 nM (pChEMBL 5.051000118255615)
Descriptors: MW 521.66, ALogP 2.96, HBA 8, HBD 1, PSA 105.25, QED 0.56
Compound (SMILES): CC(C)n1nnc2ccccc2c1=O
InChIKey: YDSIMHXQKSAODI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 189.22, ALogP 1.37, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): CCOc1ccc(-c2nnc(-c3cccs3)o2)cc1OCC
InChIKey: MXCUKVUVPPGWBE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.38, ALogP 4.26, HBA 6, HBD 0, PSA 57.38, QED 0.68
Compound (SMILES): CCC(NNc1cccc2ccccc12)=C1C(=O)NC(=O)NC1=O
InChIKey: NTSVFVSAPPDWFG-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 324.34, ALogP 1.79, HBA 5, HBD 4, PSA 99.33, QED 0.39
Compound (SMILES): O=C(NN=C(S)NC1CCCCC1)c1ccccc1O
InChIKey: NHZMQFWVJGDOCV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.39, ALogP 2.25, HBA 3, HBD 4, PSA 73.72, QED 0.3
Compound (SMILES): CCN(CC)C(=O)CSc1nc(O)c2sc(=S)n(-c3ccccc3)c2n1
InChIKey: BQFJACSDDVDQEW-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.56, ALogP 3.88, HBA 8, HBD 1, PSA 71.25, QED 0.38
Compound (SMILES): c1ccc2c(c1)CCN(CCCNc1nc3ccccc3n3cnnc13)C2
InChIKey: DDNCFJVDHUFTSI-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.45, ALogP 3.14, HBA 6, HBD 1, PSA 58.35, QED 0.56
Compound (SMILES): COc1cc(-c2nc3c4ccccc4nc(S)n3n2)cc(OC)c1OC
InChIKey: VNGUTEYMPRPRRO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.42, ALogP 3.26, HBA 8, HBD 1, PSA 70.77, QED 0.44
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc4c(cc3nc2O)OCCO4)cc1
InChIKey: FPANMQPLGCIVRM-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 472.52, ALogP 2.49, HBA 8, HBD 2, PSA 126.26, QED 0.48
Compound (SMILES): Cc1ccc(OCC(=O)Oc2ccc(C(C)C)cc2)cc1
InChIKey: NVSRLYKKMQHQJM-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 284.36, ALogP 4.1, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2Cl)cc2c3ccccc3nc1-2
InChIKey: MKJMSXUVSIOBHZ-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 335.79, ALogP 4.88, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)N(CCCC(=O)NCc1ccc3c(c1)OCO3)C(=O)CO2
InChIKey: UTVAQNSKNITMFG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.42, ALogP 2.55, HBA 5, HBD 1, PSA 77.1, QED 0.83
Compound (SMILES): Cc1ccc(OCCNC(=O)c2cncc(Br)c2)cc1C
InChIKey: VGKJXEDHUSIEBW-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 349.23, ALogP 3.27, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): Cl.NCCc1nnc(SCc2ccccc2Cl)o1
InChIKey: AIUSHWLGTYYSRT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 269.76, ALogP 2.52, HBA 5, HBD 1, PSA 64.94, QED 0.85
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1
InChIKey: RDPICVSSYFDXPZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.46, ALogP 4.33, HBA 6, HBD 1, PSA 92.87, QED 0.42
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)c(Br)c(Br)c1OC(C)C
InChIKey: HKPBSYFOLBFYRR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 514.21, ALogP 5.07, HBA 6, HBD 1, PSA 94.57, QED 0.57
Compound (SMILES): O=C(NC(=S)NC(=O)c1ccccc1F)c1ccccc1F
InChIKey: SDDYVQAWOVLJHR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.32, ALogP 2.41, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): C#CCOc1c(Cl)cc(/C=C2/C(=O)ON=C2C)cc1OCC
InChIKey: MKCUBFQYNXSDSC-KPKJPENVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.74, ALogP 3.07, HBA 5, HBD 0, PSA 57.12, QED 0.48
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIKey: BKRHVTUEHCGVJS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.34, ALogP 5.26, HBA 4, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1Br
InChIKey: BSVSVGCXBLVXSP-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 419.32, ALogP 3.93, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(C#N)c(Oc2ccc(F)cc2)nc1-c1ccccc1
InChIKey: YYEWCRJAUKIKEQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.36, ALogP 4.73, HBA 5, HBD 0, PSA 72.21, QED 0.61
Compound (SMILES): CCOC(=O)c1nc(Nc2ccc(C)cc2)c2ccccc2n1
InChIKey: WWCPQQAFYHXCSU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.35, ALogP 3.86, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): COC(=O)c1cscc1S(=O)(=O)Cc1ccccc1
InChIKey: CNJFRTYVZNYCPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.51, HBA 5, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): Cc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1
InChIKey: ZDLYCTHVBVAONV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.47, ALogP 4.43, HBA 5, HBD 2, PSA 46.06, QED 0.67
Compound (SMILES): Cn1cccc1CC(=O)NN=C(S)Nc1ccc(Cl)cc1Cl
InChIKey: FPVBGMRDDZLHFB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.27, ALogP 3.3, HBA 3, HBD 3, PSA 58.42, QED 0.34
Compound (SMILES): CC1=C[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H](C(=O)c3ccccc3)N2c2ccc(Cl)cc21
InChIKey: VCYXWWVNBCHCLS-CPPMQADQSA-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 512.95, ALogP 4.73, HBA 6, HBD 0, PSA 76.15, QED 0.37
Compound (SMILES): COCCN=C(S)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: HVKNBKBKENYXCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.46, ALogP 3.07, HBA 2, HBD 3, PSA 49.41, QED 0.34
Compound (SMILES): CC(NC(=O)c1cccnc1)C(c1cccs1)N1CCN(c2ccccc2F)CC1
InChIKey: LENHHZAUIWTXAM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.55, ALogP 3.96, HBA 5, HBD 1, PSA 48.47, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CCOc2ccccc2)cc1
InChIKey: ZMSLZLKPSGBJOJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.32, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COc1ccc(C)cc1N=Nc1ccc(O)c2ncccc12
InChIKey: CLRFQYDSYIRYQC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.33, ALogP 4.67, HBA 5, HBD 1, PSA 67.07, QED 0.71
Compound (SMILES): CCOC(=O)c1ccccc1NC1CC(=O)N(c2ccccc2C)C1=O
InChIKey: NLUQPONVSRQAAU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.39, ALogP 2.92, HBA 5, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N(C)NC(=O)c2cccc(C(F)(F)F)c2)c1S(C)(=O)=O
InChIKey: ZGRFPEIYBWZNJB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 463.48, ALogP 4.26, HBA 5, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): O=C1CC(c2ccc(S(=O)(=O)NC3CC3)cc2)CN1
InChIKey: ATJQHDIOQXTGCP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.35, ALogP 0.73, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@@H](Cc4ccccc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br
InChIKey: FYUVNCKPPAQUEO-RMUDUWAUSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 561.52, ALogP 4.79, HBA 5, HBD 2, PSA 68.17, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KXSOVULHYUZIBK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.51, ALogP 3.43, HBA 4, HBD 2, PSA 98.49, QED 0.71
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1
InChIKey: QTPNDVHMXHRTQJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.39, ALogP 0.95, HBA 7, HBD 2, PSA 102.9, QED 0.63
Compound (SMILES): CC(C)c1onc(C(=O)N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-]
InChIKey: DRANDHMUKAJVIP-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 344.37, ALogP 2.67, HBA 6, HBD 0, PSA 92.72, QED 0.63
Compound (SMILES): O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCc2ccccc21
InChIKey: BKYLPUHFQAGDSX-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 386.48, ALogP 4.31, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=C(CCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccco1
InChIKey: OGOWGIAZWZGNMT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.46, ALogP 3.2, HBA 6, HBD 2, PSA 80.03, QED 0.5
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1
InChIKey: FXMKXPISCBMQLL-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 432.55, ALogP 5.66, HBA 6, HBD 1, PSA 72.95, QED 0.29
Compound (SMILES): O=C(CC[S+]([O-])CCC(=O)NCc1ccccc1)NCc1ccccc1
InChIKey: FEHOXWKSESNGBT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.49, ALogP 2.15, HBA 3, HBD 2, PSA 81.26, QED 0.63
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(N(C)C)cc3)n2)cc1
InChIKey: ZXVOFYQLYHBRQU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 2, PSA 77.57, QED 0.66
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(S)=NCC(=O)NC2CC2)cc1
InChIKey: VGWSOBTVHXDXEU-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 357.48, ALogP 3.15, HBA 3, HBD 2, PSA 57.84, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1
InChIKey: WQUDXQDKYIWLCJ-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 391.42, ALogP 1.4, HBA 6, HBD 2, PSA 114.04, QED 0.73
Compound (SMILES): Cc1ccc2nc(N3CCN(Cc4nnnn4Cc4ccccc4)CC3)c(C#N)cc2c1
InChIKey: GNFJVBOBKQSUMQ-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 424.51, ALogP 2.77, HBA 8, HBD 0, PSA 86.76, QED 0.49
Compound (SMILES): c1cn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(N4CCOCC4)cc3)nc2cn1
InChIKey: BPTOHTYWLVJMPK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.48, ALogP 3.75, HBA 8, HBD 1, PSA 73.15, QED 0.53
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(CCc2ccccc2)C1
InChIKey: HYMIGUGXPIMTKG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.53, ALogP 3.98, HBA 2, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): NC(=O)CS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F
InChIKey: KDZOGMMZRWQLNJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 1.48, HBA 5, HBD 1, PSA 95.05, QED 0.76
Compound (SMILES): CCN(CC)C(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIKey: HBPOXXOGWAIDQM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476, ALogP 4.08, HBA 7, HBD 0, PSA 73.66, QED 0.34
Compound (SMILES): O=C(CN(C(=O)c1csnn1)c1ccc(F)cc1)NCCc1ccccc1
InChIKey: TXAWZKQUCNWACB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.44, ALogP 2.68, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): COC(=O)n1c(=S)oc2cc(Cl)ccc21
InChIKey: IKWIGBHXGMUPCB-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 243.67, ALogP 3.23, HBA 5, HBD 0, PSA 44.37, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIKey: WBARMPDEFHPSDI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.41, ALogP 2.93, HBA 4, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): CCCSc1nc2c(cnn2-c2ccccc2)c(=O)n1N
InChIKey: DWHLYEPAXVJKNO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.38, ALogP 1.8, HBA 7, HBD 1, PSA 78.73, QED 0.45
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1cc(-c2nc3ncccc3o2)ccc1Cl
InChIKey: LABCXBXQZWMEPM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.32, ALogP 5.93, HBA 5, HBD 1, PSA 68.02, QED 0.4
Compound (SMILES): CCn1cc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c2ccccc21
InChIKey: UAHVPWKJJQAKJM-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 381.52, ALogP 3.63, HBA 5, HBD 1, PSA 44.78, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CN2C(=O)CSc3ncccc32)CC1
InChIKey: LKOLTGILKFYJQL-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 378.45, ALogP 1.26, HBA 6, HBD 1, PSA 91.84, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)CC1
InChIKey: NMUCBRLMURKMQH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.34, ALogP 1.6, HBA 5, HBD 1, PSA 104.22, QED 0.83
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2cc(C)ccc2C)NC(S)=N1
InChIKey: BCRJHLLWQLYENG-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 345.47, ALogP 2.37, HBA 4, HBD 2, PSA 53.93, QED 0.81
Compound (SMILES): Cc1csc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n1
InChIKey: CZTUAOQFTTUZKZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.99, ALogP 3.62, HBA 6, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)n1
InChIKey: AZKBUZDJCBEAKJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.69, ALogP 2.84, HBA 3, HBD 1, PSA 55.12, QED 0.89
Compound (SMILES): CCCc1ccc(OC(=O)c2cccs2)cc1
InChIKey: HLOUXCNVTAPNCB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.33, ALogP 3.92, HBA 3, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): Cn1c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc2sccc21
InChIKey: LWSCACKGCDGOSH-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 393.43, ALogP 4.22, HBA 4, HBD 0, PSA 28.48, QED 0.65
Compound (SMILES): CCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1
InChIKey: AVQACDOULFBSTD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.41, ALogP 4.33, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): Cl.NCCCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: NYLJHEYIUSJREZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.38, ALogP 3.55, HBA 3, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)Cc3c(C)noc3C)C2)cc1OC
InChIKey: BHRINQJKZGFJQL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.45, ALogP 2.97, HBA 6, HBD 0, PSA 81.87, QED 0.71
Compound (SMILES): CCN(CC)CCSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIKey: PHKAITMLWITDDV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.54, ALogP 4.46, HBA 6, HBD 0, PSA 46.84, QED 0.42
Compound (SMILES): Oc1c(N=Nc2ccccn2)ccc2ccccc12
InChIKey: DKWJRBBUVAQOAC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 249.27, ALogP 4.36, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1
InChIKey: FVLSXGNSQKPXJN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.38, ALogP 2.68, HBA 3, HBD 2, PSA 75.27, QED 0.91