lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCCN(C)C)ccc2c1=O
InChIKey: OXXKDIGMCYZQPB-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 412.52, ALogP 2.41, HBA 6, HBD 2, PSA 79.36, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NC(CCCCNC=O)C(=O)O
InChIKey: QYCPNUMTVZBTMM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.32, ALogP 0.88, HBA 4, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CC(C(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: ZDGVCTVQAAUHMU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 1.99, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCCn1nnnc1NC(=O)c1cccs1
InChIKey: QNTKHVXKWRFNIW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.29, ALogP 1.4, HBA 6, HBD 1, PSA 72.7, QED 0.87
Compound (SMILES): O=C(CCc1ccccc1)NCC1OCCc2ccccc21
InChIKey: KTIAZEWHQOUCNY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.38, ALogP 3.05, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1
InChIKey: LPLJTWXUSGRTJG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.44, ALogP 2.46, HBA 6, HBD 0, PSA 75.45, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(C(=O)Nc3cccc(F)c3)C2)CC1
InChIKey: UTKAPAOLHFERQA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.46, ALogP 2.5, HBA 3, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(c2ccco2)NC1=O
InChIKey: LGQVQRZPJCQBQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.34, ALogP 2.58, HBA 5, HBD 2, PSA 69.27, QED 0.84
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NCCN1CCOCC1
InChIKey: WUSJROLXNFAHLS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.28, ALogP 1.07, HBA 5, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIKey: NXKFJHAFOJGJLQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.21, ALogP 3.18, HBA 4, HBD 2, PSA 63.5, QED 0.83
Compound (SMILES): O=C(NN=C1CCCC1)c1ccccc1O
InChIKey: IHEMBCPCLDZDBM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.26, ALogP 2.05, HBA 3, HBD 2, PSA 61.69, QED 0.75
Compound (SMILES): COCC(=O)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIKey: KLLYEVGGDYSWDU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.31, ALogP 1.38, HBA 5, HBD 0, PSA 60.25, QED 0.86
Compound (SMILES): CC1COC2N=C(N[N+](=O)[O-])NC2O1
InChIKey: BQFJBUKSYLYOMP-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 202.17, ALogP -1.19, HBA 6, HBD 2, PSA 98.02, QED 0.41
Compound (SMILES): CCc1ccc(CN2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1.O=C(O)C(=O)O
InChIKey: ANZNIONWVYEPKC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.48, ALogP 3.22, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)/C(C#N)=C2\N=C(NC(=O)c3cccs3)c3ccccc32)cc1
InChIKey: VCCGQFJXGMRRHV-XDOYNYLZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.53, ALogP 3.54, HBA 6, HBD 2, PSA 103.58, QED 0.44
Compound (SMILES): COc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(OC)c1
InChIKey: RWGLERBRMZUPGD-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 299.33, ALogP 2.02, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): Cc1ccc2nc(-c3ccccc3C)oc(=O)c2c1
InChIKey: CXKBEFQOLMVZHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.28, ALogP 3.47, HBA 3, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1
InChIKey: JBOQCIOCMPIZEG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.43, ALogP 1.86, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): Cc1ccc(-n2c(C)nc3c(cnn3-c3ccccc3Cl)c2=O)cc1C
InChIKey: LZVDANLXQLPTNY-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 364.84, ALogP 4.15, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2F)c1)c1ccccc1
InChIKey: DUKFKTSSZCBNTG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.35, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CC1=CC(C)C2(CO)COC(c3ccc(O)cc3)C1C2C
InChIKey: DTZWKYVREFMAJA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 288.39, ALogP 3.29, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC(C)CNC(=O)NC1C(NC(=O)NCC(C)C)N(C)C(=O)N1C
InChIKey: KCCHRVUUFCHUHT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.44, ALogP 0.55, HBA 3, HBD 4, PSA 105.81, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccccc3)c2)cc1
InChIKey: HKDMOZFCKKPGOC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 433.51, ALogP 3.34, HBA 6, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCc1cccs1
InChIKey: QHQOFUHRRNJTSD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.53, ALogP 3.85, HBA 5, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1CCCN1CCOCC1
InChIKey: FWEXZWAZXGJXDP-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 444.54, ALogP 2.82, HBA 7, HBD 2, PSA 98.3, QED 0.45
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1ccccc1Oc1ccccc1
InChIKey: SPDVYPXXDOLSOS-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 354.86, ALogP 5.94, HBA 2, HBD 2, PSA 33.29, QED 0.57
Compound (SMILES): Cc1cc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C)c(=O)oc2c1
InChIKey: PIQFIXNTFLLSLP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.51, ALogP 2.1, HBA 6, HBD 2, PSA 128.7, QED 0.54
Compound (SMILES): O=C(Nc1nc(-c2cccnc2)cs1)c1ccccc1F
InChIKey: NIQSJJJWIBIEQE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.33, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)CCN(Cc1cc(F)cc(F)c1)C2
InChIKey: GGVNQSOBJBQUSN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 382.41, ALogP 4.07, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): CC1(C)CC(=O)c2c(n[nH]c2-c2cccnc2)C1
InChIKey: NNWACTABQWBOBT-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. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.29, ALogP 2.63, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)n[nH]2)c1
InChIKey: JFTDLQAHHBPKSL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.55, ALogP 3.14, HBA 6, HBD 3, PSA 124.62, QED 0.53
Compound (SMILES): Cl.O=C(Nc1cccc(Cl)c1)NC1CCN(C2CCCCC2)C1
InChIKey: JCYNJCORNYXAFQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.85, ALogP 3.87, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): COc1ccc(CCNC(=O)CSc2cn(Cc3cccc(C)c3)c3ccccc23)cc1OC
InChIKey: CXWDUNHYRYYDJT-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 474.63, ALogP 5.47, HBA 5, HBD 1, PSA 52.49, QED 0.31
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCCC(CO)C3)no2)c2ccccc12
InChIKey: BERRTVYKIYHINB-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 396.44, ALogP 3.26, HBA 6, HBD 1, PSA 85.03, QED 0.69
Compound (SMILES): CSc1ccccc1C(=O)Nc1cccc(C(C)O)c1
InChIKey: ULNGVBWNGWYMAV-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 287.38, ALogP 3.71, HBA 3, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccccc1F
InChIKey: VJBIKYVKOCJGRJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.37, ALogP 3.1, HBA 3, HBD 3, PSA 79.46, QED 0.79
Compound (SMILES): COc1ccccc1N1CC=C(c2cccc([N+](=O)[O-])c2)NC1=O
InChIKey: JIAGZNMPGSZKSD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.32, ALogP 3.17, HBA 4, HBD 1, PSA 84.71, QED 0.69
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CSCc2ccccc2)C1
InChIKey: HWYMERKMLMFJGH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.44, ALogP 2.72, HBA 4, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)no1
InChIKey: OMTLPFRFCCMSFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.56, ALogP 4, HBA 10, HBD 3, PSA 136.03, QED 0.4
Compound (SMILES): CSc1nc(C)cc(-n2cc(F)c(=O)[nH]c2=O)n1
InChIKey: LCBRQPNJCIVZQG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.27, ALogP 0.49, HBA 6, HBD 1, PSA 80.64, QED 0.63
Compound (SMILES): O=C(Oc1ccc(C(=S)N2CCCCC2)cc1)c1ccccc1F
InChIKey: DWPRIHPQISOLGV-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 343.42, ALogP 4.21, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1
InChIKey: UDOUIUBVHUZUPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.55, ALogP 4.1, HBA 7, HBD 1, PSA 108, QED 0.34
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3cc(OC)ccc3OC)c3nc(C)ccc3c2=O)cc1
InChIKey: SDXRLHUBVUMJEI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.54, ALogP 4.15, HBA 7, HBD 1, PSA 99.52, QED 0.38
Compound (SMILES): CCNC1=NN=C(c2ccc(C)cc2)CS1
InChIKey: BRGRGPPMJJSGBO-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 233.34, ALogP 2.41, HBA 4, HBD 1, PSA 36.75, QED 0.85
Compound (SMILES): CC(C)Cc1nnc(NC(=O)C2=COCCO2)s1
InChIKey: QSCOSCUREJUQGP-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 269.33, ALogP 1.56, HBA 6, HBD 1, PSA 73.34, QED 0.9
Compound (SMILES): O=C(O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIKey: AXSHRZCSKZMLCK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of MCL1: fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of BCL2-related protein, long isoform (BCLXL). (Class of assay: confirmatory) [Related pubchem assays: 2129 (Screening assay (BCLXL inhibitors).), 2057 (Screening assay (MCL-1 inhibitors).), 2144 (Summary AID.), 2166 (Screening assay (BCLXL inhibitors).)]
Measurement: IC50 = 60566 nM (pChEMBL 4.21999979019165)
Descriptors: MW 299.25, ALogP 3.12, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): O=C1CNC(=S)N1CCc1ccc(O)c(O)c1
InChIKey: BXGYOPKWZSTSLD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.29, ALogP 0.36, HBA 4, HBD 3, PSA 72.8, QED 0.53
Compound (SMILES): C=CCSc1nc(O)cc(C)c1C(N)=O
InChIKey: QTBJDNYTZAYIHD-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 224.28, ALogP 1.47, HBA 4, HBD 2, PSA 76.21, QED 0.6
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: MTQKPMMAHWAHJB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 494.66, ALogP 2.62, HBA 6, HBD 1, PSA 72.96, QED 0.57
Compound (SMILES): O=C(NCCNCc1cccs1)c1ccccc1F
InChIKey: OUMQYPTTXWLDEZ-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 278.35, ALogP 2.41, HBA 3, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CCCC(=O)Nc1ccc2oc(=O)ccc2c1
InChIKey: POUHCENEBHMLCO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.25, ALogP 2.53, HBA 3, HBD 1, PSA 59.31, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(OC)cc1
InChIKey: RRUFRPJCEPDUMS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 376.41, ALogP 2.46, HBA 5, HBD 2, PSA 105.17, QED 0.68
Compound (SMILES): CSc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: SJEWXUVWZOKLHW-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2369 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.43, ALogP 2.19, HBA 5, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): Cc1nn(CCCC(=O)NCc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIKey: UMTASDUNSJROGE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.35, ALogP 2.64, HBA 5, HBD 1, PSA 90.06, QED 0.62
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(Br)o1
InChIKey: GDJWDAMVXQWKOI-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 272.14, ALogP 3.06, HBA 2, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)N1CCN(c2ccc(F)cc2)CC1
InChIKey: AMWNABKWFOYZRM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.44, ALogP 2.88, HBA 5, HBD 0, PSA 49.96, QED 0.51
Compound (SMILES): COC(=O)c1sc2nc3c(cc2c1N)C(=O)CC(C)(C)C3
InChIKey: GATNHTRDTOERPY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.37, ALogP 2.82, HBA 6, HBD 1, PSA 82.28, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)COc2ccccc2C)no1
InChIKey: UUJGRLOXFOEQRH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.27, ALogP 2.31, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): O=C(CCCSc1nnnn1-c1cccc2ccccc12)c1ccc(F)cc1
InChIKey: GSBIVPBIHYFVTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.46, ALogP 4.71, HBA 6, HBD 0, PSA 60.67, QED 0.26
Compound (SMILES): O=C(CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(F)c(F)c1F
InChIKey: LYQMYUNBVXGWEB-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 489.48, ALogP 3.22, HBA 4, HBD 2, PSA 95.58, QED 0.52
Compound (SMILES): CCCCN(CC)CCCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cn(C)c2ccccc12
InChIKey: OEFUPGKBEZGPPY-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 474.65, ALogP 4.72, HBA 4, HBD 1, PSA 57.58, QED 0.43
Compound (SMILES): COCOc1cc(OC)ccc1C(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: RXJXFVXIDAILKB-XVNBXDOJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.35, ALogP 3.3, HBA 6, HBD 0, PSA 63.22, QED 0.44
Compound (SMILES): COc1cc2oc(-c3ccccc3)cc(=O)c2cc1O
InChIKey: AEVRENPSCMLALQ-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 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(O)c(CN(CC)CC)cc1O
InChIKey: NVTLOLOYAHYCBL-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 280.41, ALogP 2.78, HBA 4, HBD 2, PSA 46.94, QED 0.72
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: UTUUZTXIZIQQAD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 423.25, ALogP 2.31, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): CC(NC(=O)c1ccccc1F)c1nnc(SCc2nc(O)c3ccccc3n2)n1C
InChIKey: ZYQNSJJSVZYJKZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.49, ALogP 3.39, HBA 8, HBD 2, PSA 105.82, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccccc2OC)on1
InChIKey: KCSIQZMRUQXEPV-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 274.32, ALogP 2.83, HBA 4, HBD 0, PSA 55.57, QED 0.84
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cc1noc2ccc(C)cc12
InChIKey: MTXKUVOORNGJGI-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 324.34, ALogP 3.1, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CCOC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1
InChIKey: SSOHGMOBELWGOO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.41, ALogP 1.44, HBA 7, HBD 0, PSA 75.63, QED 0.78
Compound (SMILES): COc1ccc(Cn2nc(C)cc2C)cc1OC
InChIKey: CIYDNTGSCGFZQS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.31, ALogP 2.57, HBA 4, HBD 0, PSA 36.28, QED 0.83
Compound (SMILES): C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C
InChIKey: FWXQUHUHUSJCBT-DKEPJQAKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 637.82, ALogP 7.71, HBA 7, HBD 0, PSA 75.58, QED 0.06
Compound (SMILES): COCCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O
InChIKey: CLNOWLYWKAIKMS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.35, ALogP 1.72, HBA 6, HBD 1, PSA 65.48, QED 0.85
Compound (SMILES): CCCc1c(C)nc2ccc(NC(C)=O)cc2c1O
InChIKey: RIIBSOMEXJQUII-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.32, ALogP 3.16, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(O)nc3c2)o1
InChIKey: QNAWCRIEIGGBJC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.29, ALogP 1.97, HBA 6, HBD 3, PSA 117.45, QED 0.63
Compound (SMILES): O=S(=O)(O)c1nc2ccccc2[nH]1
InChIKey: GWXQTTKUYBEZBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 198.2, ALogP 0.81, HBA 3, HBD 2, PSA 83.05, QED 0.66
Compound (SMILES): O=C1[C@@H]2C(Cc3ccc(O)cc3)NC3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIKey: WUVJXONIDKVXES-YPHDTHBOSA-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 475.45, ALogP 2.84, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CCOC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O
InChIKey: WDYMYDHPGNVKTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.23, ALogP 1.89, HBA 7, HBD 0, PSA 108.88, QED 0.37
Compound (SMILES): COc1ccc2cc(-c3cc[nH]n3)ccc2c1
InChIKey: JWJAVRXSBWYMIN-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 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CCN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccc(OC)c(OC)c2)C(=O)C1=O
InChIKey: WHJPYNHEOMIAAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.55, ALogP 2.13, HBA 7, HBD 0, PSA 91.75, QED 0.58
Compound (SMILES): Nc1nc(SCC(=O)NC2CCCC2)nc(O)c1NC(=O)c1cccs1
InChIKey: UHWDEJQOAUHZOJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.49, ALogP 2.23, HBA 8, HBD 4, PSA 130.23, QED 0.44
Compound (SMILES): CC/C(NCc1cccnc1)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: CXLMEGJXTMYRRM-FOCLMDBBSA-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 350.38, ALogP 2.12, HBA 5, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): O=C1CCCN=C(Nc2ccc(F)c(Cl)c2)S1
InChIKey: NWAJDVMWPBESDK-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 272.73, ALogP 3.3, HBA 4, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ZQVQMSOVZSSFCE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.53, ALogP 2.41, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(N=C=S)c1
InChIKey: BNAKCEFXXMHXDQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.42, ALogP 5.57, HBA 4, HBD 0, PSA 35.91, QED 0.41
Compound (SMILES): Cc1ccc2nc(O)c(CN(C(=O)c3cccc([N+](=O)[O-])c3)C(C)(C)C)cc2c1
InChIKey: IXHOEVBAJGEMLB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.44, ALogP 4.6, HBA 5, HBD 1, PSA 96.57, QED 0.52
Compound (SMILES): CC(C)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: DFIDALSGCCKNEQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.45, ALogP 2.65, HBA 6, HBD 2, PSA 114.19, QED 0.64
Compound (SMILES): CC(=O)N1CCC(C(=O)NCCOc2cccc(C)c2)CC1
InChIKey: ONIKBQVFHLWJMD-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 304.39, ALogP 1.75, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1ccc(Nc2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)cc1F
InChIKey: KJFYWHAXJDHFIY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.49, ALogP 4.6, HBA 4, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): CC1(C)NC(=O)N(CC(=O)Nc2ccc(-n3cnnn3)cc2)C1=O
InChIKey: NNQGJMOQXLUMCU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 329.32, ALogP -0.07, HBA 7, HBD 2, PSA 122.11, QED 0.76
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(Nc3ccccc3)nn2)CC1
InChIKey: BJCVZRUYUVDRKU-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 404.43, ALogP 3.09, HBA 7, HBD 1, PSA 104.5, QED 0.51
Compound (SMILES): Cn1c(=O)c2ccccc2n2c(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)nnc12
InChIKey: QBRKZFQANWEIEI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.93, ALogP 2.52, HBA 7, HBD 0, PSA 75.74, QED 0.48
Compound (SMILES): CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1
InChIKey: PTZAIMLHBKSZQD-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 336.42, ALogP 3.53, HBA 6, HBD 1, PSA 72.28, QED 0.56