lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccco2)Cc2ccccc2F)cc1Cl
InChIKey: TYULCKCJGFMDAZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.81, ALogP 4.92, HBA 3, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)cc1OC
InChIKey: KDQPMRNNDQJRQJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.37, ALogP 3.88, HBA 6, HBD 0, PSA 77.41, QED 0.68
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1O
InChIKey: FYKKUFZSXSJFQW-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 302.29, ALogP 0.84, HBA 6, HBD 2, PSA 97.63, QED 0.82
Compound (SMILES): CC[C@@]1(c2ccccc2OC)C(=O)N(C(=O)OC)N1C(=O)OC
InChIKey: YRNJONZVJQRSLC-OAHLLOKOSA-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 322.32, ALogP 1.89, HBA 6, HBD 0, PSA 85.38, QED 0.84
Compound (SMILES): ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl
InChIKey: VUNCWTMEJYMOOR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.77, ALogP 4.55, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): Cn1cnc2cc(NC(=O)c3ccco3)ccc21
InChIKey: UJAJYTIVTFPUIU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.25, ALogP 2.42, HBA 4, HBD 1, PSA 60.06, QED 0.75
Compound (SMILES): COc1ccc(C2C(C(=O)NCC3CCCO3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC
InChIKey: DOHOYOPPQQQFEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.55, ALogP 2.93, HBA 7, HBD 1, PSA 95.56, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3cc(N)ccc3o2)cc1Br
InChIKey: PDBGFVZTFJUDOM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.16, ALogP 4.15, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)(C)O2
InChIKey: FHBNKISCCZQPPO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.44, ALogP 2.38, HBA 5, HBD 0, PSA 76.15, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)cc1
InChIKey: BLWRKHHEGQWZFW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.55, ALogP 4.31, HBA 6, HBD 2, PSA 87.22, QED 0.56
Compound (SMILES): CCCC(C)c1nnc(NC(=O)C(=O)OCC)s1
InChIKey: PJHIHYPRJIRBOJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.34, ALogP 1.94, HBA 6, HBD 1, PSA 81.18, QED 0.65
Compound (SMILES): N#Cc1cccn1-c1nccc(-c2cccs2)n1
InChIKey: KCSQDLWGFXTURN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.3, ALogP 2.87, HBA 5, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): O=C1NC2(CCC3(CC2)OCCO3)NN1c1ccc(Cl)cc1
InChIKey: COOCNCVFJGNSCN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.78, ALogP 2.39, HBA 4, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C(C#N)c3ccc(OC)c(OC)c3)C(c3ccccc3)C2)cc1
InChIKey: KYNOUCMSUPMWLO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.5, ALogP 5.13, HBA 6, HBD 0, PSA 67.08, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: ZFQLDSVUDZSWAW-MDZDMXLPSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 293.37, ALogP 2.44, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CO[C@@H]1COC(=O)CCC[C@@H](C)[C@H](OC)COC(=O)CCC[C@H]1C
InChIKey: ITNZVBUKMJNBTI-KLHDSHLOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.45, ALogP 2.73, HBA 6, HBD 0, PSA 71.06, QED 0.72
Compound (SMILES): COc1ccc(N=C(N)Nc2nc(C)cc(C)n2)c(OC)c1
InChIKey: PCNBTDSMRUMXKS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.35, ALogP 2.17, HBA 5, HBD 2, PSA 94.65, QED 0.66
Compound (SMILES): CN(C)c1ccc(/N=N/S(=O)(=O)[O-])cc1.[Na+]
InChIKey: IWDQPCIQCXRBQP-RRABGKBLSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.26, ALogP 1.64, HBA 4, HBD 1, PSA 82.33, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc3ncsc3c2)nc1C
InChIKey: AOVCPROOULFRAI-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 > 54.65 nM (pChEMBL 7.26200008392334)
Descriptors: MW 347.42, ALogP 3.49, HBA 7, HBD 1, PSA 81.18, QED 0.73
Compound (SMILES): COC(=O)NNC(=O)COc1cc(C)c(Br)cc1C(C)C
InChIKey: IRWRRYOGHWHEEU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.22, ALogP 2.65, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VBXWPSPCBNNMTC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.67, ALogP 3.6, HBA 5, HBD 2, PSA 85.89, QED 0.76
Compound (SMILES): Cc1c(NS(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIKey: CYJFMHGTMANLDR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.44, ALogP 2.35, HBA 6, HBD 1, PSA 73.1, QED 0.79
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: RYVXDXZWIKVHEK-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 453.34, ALogP 3.48, HBA 5, HBD 1, PSA 93.2, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N3CCN(CC)CC3)c(F)cc2[N+](=O)[O-])CC1C
InChIKey: VILROXNCRXPOMD-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 423.49, ALogP 2.54, HBA 7, HBD 0, PSA 82.4, QED 0.53
Compound (SMILES): Cc1nc(C)c(CCNS(=O)(=O)c2ccc(C)c(C)c2)s1
InChIKey: YQYWFUWGSTZHCB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.47, ALogP 2.9, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): COc1ccc2cc3cc(C(=O)Nc4cc(C)c(Cl)cc4OC)oc3nc2c1
InChIKey: IYUUJWJPKWZQDC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.83, ALogP 5.21, HBA 5, HBD 1, PSA 73.59, QED 0.51
Compound (SMILES): CCOc1ccc(OCCCCNCCN)cc1.O=C(O)C(=O)O
InChIKey: IBIDHLSEIQKOID-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.36, ALogP 1.79, HBA 4, HBD 2, PSA 56.51, QED 0.62
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1cccc(Br)c1
InChIKey: UMQQPRTVBOBWAB-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.42, ALogP 4.26, HBA 6, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): Cc1cc(C)c(OCCNCc2ccccc2)c(C)c1.O=C(O)C(=O)O
InChIKey: KVAWKDCNKUXNQG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.39, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)ccc2C)c1
InChIKey: NQGFQCSLAPTKLO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.46, ALogP 3.34, HBA 7, HBD 2, PSA 115.58, QED 0.57
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC(C)C)n1
InChIKey: VGXHWOGTLVRELN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 445.46, ALogP 3.25, HBA 6, HBD 1, PSA 98.25, QED 0.63
Compound (SMILES): N#CC(C#N)=C/C(C#N)=C(/N)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: GCLAASLSAIINIF-SAPNQHFASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.8, ALogP 2.13, HBA 6, HBD 1, PSA 103.87, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)S(=O)(=O)c1cccs1
InChIKey: AOVSXLTUBUHRMP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.94, ALogP 2.94, HBA 6, HBD 2, PSA 105.48, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(Cc3cc(C)ccc3C)n2)cc1
InChIKey: KWJZVASJBYPEHU-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 304.39, ALogP 3.88, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): CCc1ccc(NC2=NC(=N)c3ccccc32)cc1
InChIKey: SLJCMMGFIBWMMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.32, ALogP 3.45, HBA 2, HBD 2, PSA 48.24, QED 0.84
Compound (SMILES): COC(=O)c1ccc(NC(S)=NC2CC2)cc1
InChIKey: VUMYQCGWELISII-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.32, ALogP 2.33, HBA 3, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1
InChIKey: UVVOTKPJEDRMFS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.31, ALogP 1.68, HBA 4, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCOCC3)C2)C1
InChIKey: HVKYEAWVKUJXKK-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 430.62, ALogP 0.76, HBA 5, HBD 1, PSA 82.19, QED 0.6
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccccn2)CC1
InChIKey: JDKIRAQGBODJBT-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 399.48, ALogP 1.28, HBA 7, HBD 1, PSA 91.3, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)c(OC)c1
InChIKey: ZYCVHKSSSYQFOG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.42, ALogP 1.77, HBA 6, HBD 2, PSA 98.66, QED 0.64
Compound (SMILES): O=C1CC(=O)N(CCc2ccc(F)cc2)C(=O)N1
InChIKey: LOVYUXPYQODUEJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 250.23, ALogP 0.84, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Cc1cc(C)nc(SCC(N)=O)n1
InChIKey: CYWIRZGTWFPTMH-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 197.26, ALogP 0.67, HBA 4, HBD 1, PSA 68.87, QED 0.57
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1
InChIKey: NRIDPHPNVUPLOD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.39, ALogP 4.43, HBA 4, HBD 1, PSA 80.67, QED 0.52
Compound (SMILES): COc1cccc(C(=O)C2CN(c3ccccc3)CC2c2ccc(Cl)cc2)c1
InChIKey: IYXXVLJXXHMUGV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.9, ALogP 5.45, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): Nc1nc(-c2ccccc2)cc(N2CCCCC2)n1
InChIKey: WHRIDYMUSRHKHX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.34, ALogP 2.72, HBA 4, HBD 1, PSA 55.04, QED 0.89
Compound (SMILES): CCCC1c2c(ccc3ccccc23)Oc2ccc3ccccc3c21
InChIKey: OSZWSSXJFIRCQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.42, ALogP 7.03, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccccc1C(F)(F)F
InChIKey: MTFOYHAKUNDJEJ-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 295.26, ALogP 3.42, HBA 2, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): CC(C)=CCCC(C)N(C=O)C(C)CCC=C(C)C
InChIKey: DPLSPVPSCNGGTJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.44, ALogP 4.71, HBA 1, HBD 0, PSA 20.31, QED 0.44
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIKey: MMBRTJHYNBEOKU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.51, ALogP 1.96, HBA 8, HBD 2, PSA 114.89, QED 0.52
Compound (SMILES): COc1ccc(-c2c(C)nn(C)c2C)c(C(=O)O)c1
InChIKey: TUKQPRWMZYZWIM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 260.29, ALogP 2.41, HBA 4, HBD 1, PSA 64.35, QED 0.92
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)c1ccccc1Cl
InChIKey: LMGLLFYWYHDMSE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.9, ALogP 2.39, HBA 7, HBD 1, PSA 84.42, QED 0.61
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCC4)c(=O)c3c2)cc1
InChIKey: VQNILMNPESOFBO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.56, ALogP 4.12, HBA 4, HBD 3, PSA 108.13, QED 0.52
Compound (SMILES): CCC(OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ABSPRDUYQGTBGZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 445.45, ALogP 0.82, HBA 7, HBD 2, PSA 152.94, QED 0.47
Compound (SMILES): O=c1c(N2CCOCC2)nsnc1N1CCOCC1
InChIKey: VUJNLQGKJMRDJK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.34, ALogP -0.43, HBA 8, HBD 0, PSA 67.79, QED 0.73
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccc(C)c(C)c3)c(C)s2)c1C
InChIKey: QSTKZQMKZVLIPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.51, ALogP 5.55, HBA 5, HBD 0, PSA 51.96, QED 0.56
Compound (SMILES): CCCS(=O)(=O)NCCc1cc2c(OC)ccc(OC)c2nc1O
InChIKey: VZIYLTBZDQRLHG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.43, ALogP 1.83, HBA 6, HBD 2, PSA 97.75, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CCC2CCCC2)cc1OC
InChIKey: NSQMRKNQAKEJHP-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 277.36, ALogP 3.61, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCOc1nc(NC(=O)NS(=O)(=O)Oc2cccc(Cl)c2)nc(-c2ccccc2)n1
InChIKey: VCTZEOWJMGIAEG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 449.88, ALogP 3.04, HBA 8, HBD 2, PSA 132.4, QED 0.56
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: UVYKRXSWECWVLR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.45, ALogP 2.35, HBA 5, HBD 1, PSA 81.7, QED 0.8
Compound (SMILES): CN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)s1
InChIKey: RRUMDWIWQIVAMV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.33, ALogP 2.18, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCCc1c(C)nc2ccccc2c1SCCC#N
InChIKey: UXAZZNSVAIKCLL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.4, ALogP 4.5, HBA 3, HBD 0, PSA 36.68, QED 0.59
Compound (SMILES): CC(C)N(Cc1cc2ccccc2nc1O)C(=O)c1ccco1
InChIKey: SMJGUOUVSGYYTM-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 310.35, ALogP 3.58, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): CC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIKey: AHJHXLBVCPEERJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 214.27, ALogP 2.07, HBA 1, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCC3)cc2)CC1
InChIKey: VDTPKWFIQHZNCF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 467.6, ALogP 3.44, HBA 6, HBD 1, PSA 97.19, QED 0.62
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1C
InChIKey: APZGXBIQUOQPDL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.39, ALogP 3.61, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CC3CCC(C2)N3Cc2ccco2)c1
InChIKey: AZXKWXPHQAJYEW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIKey: ACRQUHIUPAZNMP-ZACQAIPSSA-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 309.37, ALogP 2.97, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(N)cc(O)n2)cc1Cl
InChIKey: PNEPCEHOCQRFRW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 324.79, ALogP 2.46, HBA 6, HBD 3, PSA 101.13, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: OIBKMSSDSUAXMN-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 422.87, ALogP 4.35, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)Cc1cccs1)CSC2
InChIKey: SDBVEYNEOOLCOL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.47, ALogP 3.63, HBA 5, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1ccc2nc3c(cc2c1)c(NC(=O)c1ccccn1)nn3CC(C)C
InChIKey: KMAPSZBWNBFTEF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.43, ALogP 4.2, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: SXCSAJMSVIVFFY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.45, ALogP 4.48, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): CCOc1cc(C)nc(N2CCC(C(=O)Nc3ccccc3OCC)CC2)n1
InChIKey: NPGJUWNHXPFWQW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.48, ALogP 3.44, HBA 6, HBD 1, PSA 76.58, QED 0.79
Compound (SMILES): CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3
InChIKey: VYKUCCFYPSKMFU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 584.7, ALogP 3.29, HBA 10, HBD 2, PSA 130.01, QED 0.16
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CCN1CCCCCC1
InChIKey: AYDXIHVOBGTGMF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.83, ALogP 3.85, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCCc1ccc(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1
InChIKey: HOJULXCZAFDWQF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.54, ALogP 3.92, HBA 7, HBD 3, PSA 114.51, QED 0.36
Compound (SMILES): O=C1CC(c2cc([N+](=O)[O-])ccc2Cl)c2c(ccc3ccccc23)N1
InChIKey: KIYGAJORDVLONJ-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 352.78, ALogP 4.88, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CSc1nc2c(cc1C#N)CCC2
InChIKey: DCFRJBBKRAWXFX-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 190.27, ALogP 2.16, HBA 3, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): Cc1cnc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)s1
InChIKey: UCVZELOSGRELQR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.55, ALogP 4.49, HBA 7, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC(=O)c3ccco3)cc2)cc1
InChIKey: ZAIVPCBDPAIPNN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.33, ALogP 4.06, HBA 4, HBD 1, PSA 68.54, QED 0.58
Compound (SMILES): CO/C(O)=C(\C#N)c1ccc2ccccc2n1
InChIKey: WYGDHVOVSHKIIB-JLHYYAGUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 226.24, ALogP 2.63, HBA 4, HBD 1, PSA 66.14, QED 0.63
Compound (SMILES): Cc1cc2oc(C(=O)NC3CCS(=O)(=O)C3)c(C)c2cc1C
InChIKey: IVRALYJEIJCMPF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.4, ALogP 2.27, HBA 4, HBD 1, PSA 76.38, QED 0.92
Compound (SMILES): C=CCNC(=O)Nc1ccc(Br)cc1Cl
InChIKey: JNNFGWJLGTVZII-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.56, ALogP 3.41, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1cccc(CNC(=O)C2CCN(C(=O)N3CCOc4ccc(Cl)cc43)CC2)c1OC
InChIKey: JXIZSXQBAKJIRV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.96, ALogP 3.7, HBA 5, HBD 1, PSA 80.34, QED 0.72
Compound (SMILES): CCCNC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1
InChIKey: JPOBIYHWORJUCV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.34, ALogP 3.03, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CN(C)C(=O)c1cc([N+](=O)[O-])ccc1O
InChIKey: KBIOQQPPUWKAOK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 210.19, ALogP 1, HBA 4, HBD 1, PSA 83.68, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NC(=O)CNC(=O)c2ccco2)c1
InChIKey: KDAUJIJBSWFAJO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.3, ALogP 1.67, HBA 5, HBD 2, PSA 89.8, QED 0.85
Compound (SMILES): FC(F)(F)C1CC(c2cccs2)Nc2ncnn21
InChIKey: QTSQGBZGPXVIEG-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 903.95 nM (pChEMBL 6.039999961853027)
Descriptors: MW 274.27, ALogP 3, HBA 5, HBD 1, PSA 42.74, QED 0.87
Compound (SMILES): COc1cc(C(=S)N2CCN(C)CC2)ccc1OCC(=O)NCc1ccccc1
InChIKey: WTNJAIQUUFKKPE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.54, ALogP 2.31, HBA 5, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): CC(C)Cn1cc(C(=O)NCCCN2CCCC2=O)c2c3ccccc3n(C)c2c1=O
InChIKey: CTZXONXDWCYGSL-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 422.53, ALogP 2.89, HBA 5, HBD 1, PSA 76.34, QED 0.6
Compound (SMILES): Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIKey: YRKOSDNJVNUITM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.64, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): O=C(Cn1cc(SCc2ccccc2)c2ccccc21)N1CCCCCC1
InChIKey: MFENQDXUPCEDKE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.54, ALogP 5.34, HBA 3, HBD 0, PSA 25.24, QED 0.56
Compound (SMILES): CCOC(=O)COc1cc(OCC(=O)OCC)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: ITJJTERMXJOUEE-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 426.42, ALogP 3.34, HBA 8, HBD 0, PSA 101.27, QED 0.48