lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1
InChIKey: VMOWKSMOSLOKOV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.26, ALogP 3.4, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)cc1
InChIKey: TVSSYJBDUOSZDL-PYLKZTEQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 555.72, ALogP 6.78, HBA 7, HBD 0, PSA 65.41, QED 0.16
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc5cccc(OC)c5o4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: JDJYWNRPLBNDBK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 610.63, ALogP 6.11, HBA 7, HBD 2, PSA 96.28, QED 0.24
Compound (SMILES): COc1ccccc1OC(=O)c1cc(Cl)nc2ccccc12
InChIKey: LSJXDAXOVGUNQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.74, ALogP 4.12, HBA 4, HBD 0, PSA 48.42, QED 0.41
Compound (SMILES): O=C1CCC(O)CCN1CCSc1ccccc1
InChIKey: BIKGYNDBIAVRBG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 265.38, ALogP 2.15, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=c1oc2cc(OCc3nn[nH]n3)ccc2c2c1CCCC2
InChIKey: FMXFYVMITHQAPD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.3, ALogP 1.76, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): Cc1cc2c3c(c1C)C(=O)C(=O)N3C(C)(C)CC2C
InChIKey: FJDHGEBYIWEQTG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.33, ALogP 3.12, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): CC1(C)C=C(c2ccc(C=O)s2)CC(C)(C)N1C=O
InChIKey: BNYKTHDTKNMYTJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.39, ALogP 3.36, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccccc3OC)cc2)n1
InChIKey: UCJGDICUOMLMMD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.46, ALogP 1.75, HBA 8, HBD 2, PSA 120.26, QED 0.48
Compound (SMILES): Cc1cccc(N2CCN(C(=S)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1
InChIKey: OWTWZYKWGCTZMB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.5, ALogP 4.66, HBA 5, HBD 0, PSA 62.76, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2C(O)(C(=O)NCc2ccco2)N1c1ccc(Cl)cc1
InChIKey: DMEMOPDHXIIVRV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.82, ALogP 3.45, HBA 4, HBD 3, PSA 94.81, QED 0.63
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nccs3)n2Cc2ccco2)n1
InChIKey: CMVYPVCOWMYSNP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 473.61, ALogP 3.81, HBA 11, HBD 1, PSA 111.62, QED 0.29
Compound (SMILES): CSc1ccccc1C(=O)N1CCOCC1
InChIKey: UJGFCOJTOPSIGB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 237.32, ALogP 1.88, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cc1occc1C(=O)NC1CCCCCC1
InChIKey: TWTRHBRADIAGHD-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 221.3, ALogP 3.04, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): Clc1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cn1
InChIKey: IJZPIUWYDJXKGL-JXWYJPGRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.04, ALogP 6.82, HBA 3, HBD 0, PSA 29.02, QED 0.3
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccccc2-c2ccccc2)cc1OC
InChIKey: DBNZOKIKMUQSOU-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 363.41, ALogP 4.63, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)CN2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)c1
InChIKey: OVGZUITXMMILMB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.55, ALogP 3.59, HBA 7, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1C1CCN2CC1.Cl
InChIKey: OOBMTLHKIIWHEG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.57, ALogP 5.39, HBA 5, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): COc1ccc(C(=O)CSc2nccn2C)cc1
InChIKey: UZPBESRMSVKTTP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 262.33, ALogP 2.4, HBA 5, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CCn1cc(CNCc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)cn1
InChIKey: ZUYMJOIZOUJQTC-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 377.54, ALogP 4.64, HBA 5, HBD 1, PSA 47.67, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1n[nH]c(CCc2ccccc2)n1
InChIKey: KGCJPONGFRYTLL-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.34, ALogP 2.39, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C1(Nc3c-2c(Cc2ccccc2)nn3-c2ccccc2)C(=O)Nc2ccccc21
InChIKey: VVVYZJBMPNOAQU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 514.59, ALogP 5.77, HBA 6, HBD 2, PSA 77.41, QED 0.31
Compound (SMILES): Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1
InChIKey: WUPRYUDHUFLKFL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 4.44, HBA 4, HBD 2, PSA 70.5, QED 0.7
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1
InChIKey: COIRMOGEVCRKJO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 494.53, ALogP 4.36, HBA 8, HBD 0, PSA 116.01, QED 0.35
Compound (SMILES): CCc1cccc(CC)c1N=C(S)NC(C)c1ccccc1
InChIKey: UAISJNMHEMSQRV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.48, ALogP 5.08, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(OC)cc2OC)s1
InChIKey: GERFCFCAFVHXCD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.35, ALogP 2.37, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3ccccc3C(=O)O)c3ccccc3C2=O)c1
InChIKey: MWEIJEKMIWUCGG-QJOMJCCJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 519.58, ALogP 4.06, HBA 6, HBD 2, PSA 124.09, QED 0.34
Compound (SMILES): Cc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1
InChIKey: BKNPUKHFYXNNNV-QHCPKHFHSA-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 410.63, ALogP 4.89, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): S=C(Nc1ccccc1)N1CCCCC1
InChIKey: VYTYEDNCIFTZDH-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 220.34, ALogP 2.87, HBA 1, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): Cc1c(C(=O)Nc2ccncc2)oc2c1C(=O)CC(C)(C)C2
InChIKey: KTCGAVDPGZGIKI-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 298.34, ALogP 3.39, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): O=C(O)CCNc1ccc(Cl)cc1
InChIKey: YQOYIDOVKCGQTJ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 16898 nM (pChEMBL 4.769999980926514)
Descriptors: MW 199.64, ALogP 2.23, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CCCn1c(=N)n(CC(O)c2ccco2)c2ccccc21.Cl
InChIKey: LLVWQYJJGBLSIU-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 285.35, ALogP 2.66, HBA 5, HBD 2, PSA 67.08, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2cc(OCC)ccc2OCC)CC1.Cl
InChIKey: LNBGVAUMIUAMIT-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP 2.2, HBA 6, HBD 1, PSA 80.34, QED 0.75
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)N2CCN(C)CC2)cc1
InChIKey: DLKZTHMEARVNFP-IUDUWHHHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 493.6, ALogP 3.8, HBA 6, HBD 1, PSA 88.18, QED 0.44
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: YGOJJDOCKUXRAW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.87, ALogP 5.25, HBA 5, HBD 0, PSA 85.04, QED 0.4
Compound (SMILES): CCOC(=O)c1c(N2C(=O)C3C4C=CC(O4)C3C2=O)sc2c1CCCC2
InChIKey: ZOFLTUFFHFAUGT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.43, ALogP 2.25, HBA 6, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): Cc1ccc(C(C)NC(=O)C2CCCC2)cc1C
InChIKey: KSESQSSVBSPILU-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  6477.58 nM (pChEMBL 5.189000129699707)
Descriptors: MW 245.37, ALogP 3.67, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)Nn1cnnc1
InChIKey: GBNHAENILDIMGQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 267.75, ALogP 2.4, HBA 4, HBD 2, PSA 55.1, QED 0.5
Compound (SMILES): NC(=O)c1ccccc1NCC(=O)c1ccc(Cl)cc1
InChIKey: XSTWJTDCFBHWAR-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 288.73, ALogP 2.73, HBA 3, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): Sc1nnc(-c2ccco2)n1C1CCCCC1
InChIKey: HUMGDSMVFUPLEV-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 249.34, ALogP 3.33, HBA 5, HBD 1, PSA 43.85, QED 0.83
Compound (SMILES): Cn1c(=O)c2nc(CCCc3ccc([N+](=O)[O-])cc3)[nH]c2n(C)c1=O
InChIKey: XEDGZYRGDFZVQZ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.34, ALogP 1.04, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: NQPRJKUGABBPBE-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 407.47, ALogP 2.78, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JDYNDIYPHHIEGW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 253.34, ALogP 3.84, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)=O)ccc1-2
InChIKey: XZZOFMVSWUTPPG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.44, ALogP 0.55, HBA 7, HBD 2, PSA 143.55, QED 0.62
Compound (SMILES): Nc1ccccc1C#CCCCCO
InChIKey: BJNQLHSVILWGSJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 189.26, ALogP 1.78, HBA 2, HBD 2, PSA 46.25, QED 0.43
Compound (SMILES): COc1cc2[nH]c(=S)n(NC(=O)c3ccccc3)c(=O)c2cc1OC
InChIKey: XVQWJFMULPQCIV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.39, ALogP 2.46, HBA 6, HBD 2, PSA 85.35, QED 0.7
Compound (SMILES): CC(=O)Oc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: BMVFFPXTCNVJHU-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 281.27, ALogP 2.72, HBA 6, HBD 0, PSA 78.11, QED 0.54
Compound (SMILES): CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCC(=O)O
InChIKey: GRBOEUFMYDJIOU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I-Sar1-Ile8]Ang2 from human AT1 receptor expressed in HEK293 cell membrane incubated for 1 hr by gamma counting method
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.86, ALogP 4.02, HBA 4, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1
InChIKey: GGWGTWNBPRQFCU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.38, ALogP 2.83, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCc2nc(-c3ccccc3C)oc2C)CC1
InChIKey: OCIUKPQEGWYHMV-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 417.53, ALogP 3.49, HBA 6, HBD 0, PSA 75.88, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCC3)o2)cc1
InChIKey: VEVUDWPAXLIAJU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.48, ALogP 4.09, HBA 6, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)cc1
InChIKey: HGSWTUGDMFCOFV-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 504.57, ALogP 5, HBA 8, HBD 2, PSA 123.42, QED 0.2
Compound (SMILES): N=C(N)c1ccc(/C=C\c2ccc(C(=N)N)cc2)cc1
InChIKey: MMURVNDSFNJHAM-UPHRSURJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.33, ALogP 2.43, HBA 2, HBD 4, PSA 99.74, QED 0.39
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: XKBGFQNJWSIEHL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.53, ALogP 4.04, HBA 6, HBD 2, PSA 105.23, QED 0.48
Compound (SMILES): C=CCNC(=O)Nc1ccc2nc(C)sc2c1
InChIKey: HSHZCFOTJMOBTK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 247.32, ALogP 2.91, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): CC1CC(C)CN(c2ccc(-n3cnnn3)cc2[N+](=O)[O-])C1
InChIKey: NVWNFDCCNRVIPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.34, ALogP 2.05, HBA 7, HBD 0, PSA 89.98, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccn3)CC2)C1
InChIKey: RNBYJSHYHRCIFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.51, ALogP 1.18, HBA 5, HBD 0, PSA 73.82, QED 0.77
Compound (SMILES): COCCOCC(O)CN1CCN(c2ccc(C)cc2)CC1.O=C(O)C(=O)O
InChIKey: ZOYMOQYGJNOCIR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.42, ALogP 1.14, HBA 5, HBD 1, PSA 45.17, QED 0.73
Compound (SMILES): CCOc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: QRNBGUMZWNAQGI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.35, ALogP 3.5, HBA 5, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): CCC(Sc1nnc(-c2ccc(C)c(Cl)c2)n1CC)C(=O)Nc1nccs1
InChIKey: RKFGVXCCBQBWQX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.98, ALogP 4.89, HBA 7, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COCCNc1nc(CSc2ccccc2)nc2sc(C)c(C)c12
InChIKey: CFLWLEVJPYRFSC-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 359.52, ALogP 4.66, HBA 6, HBD 1, PSA 47.04, QED 0.49
Compound (SMILES): COc1ccc(C2/C=C\CN(S(=O)(=O)c3cccs3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: KAFIMGLGFFBSPK-RQOWECAXSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.59, ALogP 4.23, HBA 5, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): CC(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O
InChIKey: JBYQCHQCGWMKCN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.34, ALogP 3.07, HBA 5, HBD 2, PSA 105.36, QED 0.56
Compound (SMILES): Cc1oc2ccccc2c1-c1cn2c(n1)SCC2
InChIKey: LGQFSSSTZLKIRM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 0, PSA 30.96, QED 0.66
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UXYHZAOAJFVPGU-ZZSYSKQCSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 639.72, ALogP 4.96, HBA 7, HBD 0, PSA 90.31, QED 0.24
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCC2
InChIKey: XUTXGMTUPLPAHK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.52, ALogP 4.19, HBA 5, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): CCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccsc2c1=O
InChIKey: DMXYJFTVOUGPAS-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 442.61, ALogP 3.7, HBA 7, HBD 0, PSA 58.44, QED 0.41
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCC1=CCCCC1
InChIKey: CMDFMSSOVSASKI-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9497 nM (pChEMBL 5.019999980926514)
Descriptors: MW 400.34, ALogP 3.62, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1
InChIKey: JHRQHLQSBFCUSQ-QHCPKHFHSA-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 482.54, ALogP 4.05, HBA 5, HBD 3, PSA 113.18, QED 0.31
Compound (SMILES): COc1cc(OC)nc(NC(=O)CS(=O)(=O)c2ccccc2)n1
InChIKey: ZJODRQQJLMAFBV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.36, ALogP 0.91, HBA 7, HBD 1, PSA 107.48, QED 0.83
Compound (SMILES): CC(=O)c1ccc(OC(=O)c2cccs2)cc1
InChIKey: UOXHTKNDPGGFCW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.29, ALogP 3.17, HBA 4, HBD 0, PSA 43.37, QED 0.47
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2N=Nc2ccc(N(C)C)cc2)cc1
InChIKey: NBXBJBNGEGNGRQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.49, ALogP 5.17, HBA 7, HBD 1, PSA 100.43, QED 0.29
Compound (SMILES): CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccco2)n1
InChIKey: CPLBEUOYJJLBDM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.35, ALogP 4.46, HBA 6, HBD 0, PSA 74.18, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: RISJGFIOEFXEIM-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 470.51, ALogP 3.45, HBA 4, HBD 0, PSA 66.92, QED 0.58
Compound (SMILES): Cc1cccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C
InChIKey: RWUOGTGHMBJQEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.42, ALogP 2.98, HBA 3, HBD 3, PSA 91.42, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccccc1F
InChIKey: LTCUEJCBTQTSHI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 281.29, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1
InChIKey: LCNHMTWIHYLEKA-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 365.39, ALogP 3.91, HBA 5, HBD 0, PSA 86.51, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: CPHFNRBTBOVQCA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.56, ALogP 3.08, HBA 4, HBD 1, PSA 94.99, QED 0.69
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)cc2sccc21
InChIKey: OEJITWCMXRNZMZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.56, ALogP 2.94, HBA 6, HBD 0, PSA 64.01, QED 0.75
Compound (SMILES): CN(C)CCCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BSEGQPBXJHNEMQ-RWCNVDKMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4110 nM (pChEMBL 5.386000156402588)
Descriptors: MW 422.49, ALogP 2.99, HBA 5, HBD 2, PSA 104.58, QED 0.2
Compound (SMILES): CCCC(C(=O)NC1CCCC1)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N
InChIKey: NOJRXULIRYEZOR-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 480.64, ALogP 1.22, HBA 8, HBD 3, PSA 143.88, QED 0.43
Compound (SMILES): CCCCN(CC)c1nc(-c2ccncc2)nc2ccccc12
InChIKey: VRBWSSVDTNUOLY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.41, ALogP 4.32, HBA 4, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): CC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccco1
InChIKey: RXSPJQSQIPQCDV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1824.33 nM (pChEMBL 5.739999771118164)
Descriptors: MW 296.33, ALogP 3.12, HBA 6, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
InChIKey: YVJLMBZWDDLOBM-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 466.92, ALogP 3.35, HBA 6, HBD 0, PSA 83.99, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1
InChIKey: QGZPNUGWIAAZNY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 284.36, ALogP 3.67, HBA 3, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: JJWLUBGKRMKXNK-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 376.46, ALogP 3.2, HBA 6, HBD 1, PSA 85.36, QED 0.67
Compound (SMILES): CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(C)(=O)=O
InChIKey: LAIOJEMHIJOIQX-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 344.44, ALogP 2.28, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)c2cc3c([nH]c4ccccc43)c(C)n2)c1C
InChIKey: NMOFTYLBXGDJGZ-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 329.4, ALogP 4.89, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): Cc1c(NC(=O)c2cc(O)nc(O)n2)c(=O)n(-c2ccccc2)n1C
InChIKey: LBMHNWYMQJOOIR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.33, ALogP 0.94, HBA 8, HBD 3, PSA 122.27, QED 0.65
Compound (SMILES): CCOC(=O)C(NC(=O)OC(C)C)(Nc1nccs1)C(F)(F)F
InChIKey: FVJAQTANDABOPG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.34, ALogP 2.51, HBA 7, HBD 2, PSA 89.55, QED 0.6
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)c(C)c2)cc1O
InChIKey: VEXFXKXHDNPPAT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.29, ALogP 2.37, HBA 5, HBD 1, PSA 64.35, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: CAYPEPYOUVPQQU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.33, ALogP 2.97, HBA 4, HBD 2, PSA 93.5, QED 0.63