lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2csc(C)n2)cc1Br
InChIKey: OMSSNTRYIIEBGA-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 284.18, ALogP 3.89, HBA 3, HBD 0, PSA 22.12, QED 0.83
Compound (SMILES): COCCCNCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: WEBRNBBTFJTZEG-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 327.47, ALogP 4.02, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: BIJZPESDNDJDME-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.52, ALogP 3.95, HBA 4, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)NCc1ccccc1
InChIKey: ZUAJCBJDZHOYMI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.41, ALogP 2.68, HBA 5, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1
InChIKey: JGVPESMTQHNGMM-VGOFMYFVSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.47, ALogP 4.84, HBA 7, HBD 0, PSA 80.29, QED 0.2
Compound (SMILES): O=C(O)c1ccc2cccc(Cl)c2c1O
InChIKey: LVYFUDPRTYIABY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 222.63, ALogP 2.9, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): Cc1ccccc1CSc1ncc(Cl)c(C(=O)NCc2ccccc2)n1
InChIKey: MCFRGLBJIIDKED-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.9, ALogP 4.66, HBA 4, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): C=CCNc1ncnc2ccccc12
InChIKey: HPZZSOVFEYXXQV-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 185.23, ALogP 2.23, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Cc1cc(-c2cccnc2)c(C#N)c(SCC#N)n1
InChIKey: QJNIUEGABTZNDU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.33, ALogP 2.94, HBA 5, HBD 0, PSA 73.36, QED 0.8
Compound (SMILES): O=C(Cc1ccc2c(c1)CCCC2)Nc1ccc2ccccc2c1
InChIKey: LKLCXKAYUHYWRB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.42, ALogP 4.9, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1cccc(NC2=NN=C(c3ccccc3F)CS2)c1C
InChIKey: GCYLOSBHOCQBTH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.4, ALogP 4.36, HBA 4, HBD 1, PSA 36.75, QED 0.89
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4nccnc4N)c3)cc2C(F)(F)F)CC1
InChIKey: PDZZONMGHLSPDQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 541.58, ALogP 4.03, HBA 7, HBD 3, PSA 116.48, QED 0.41
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)ccc3nc2O)c1
InChIKey: JXSCQQFCXBYERQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.51, ALogP 3.72, HBA 8, HBD 1, PSA 119.17, QED 0.38
Compound (SMILES): Nc1n[nH]c(N)c1N=Nc1ccc2c(c1)OCO2
InChIKey: HQNMHDJCGMVDTP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.23, ALogP 1.72, HBA 7, HBD 3, PSA 123.9, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(C(C)C)nc3sc(C)c(C)c23)no1
InChIKey: UEYJIDFDGLNJJZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.51, ALogP 4.46, HBA 7, HBD 1, PSA 80.91, QED 0.52
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCC(N3CCCCC3)CC2)c1C
InChIKey: ULYFLVCJMYHRIB-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 407.56, ALogP 4.14, HBA 4, HBD 0, PSA 45.55, QED 0.7
Compound (SMILES): COc1nc(NCCN2CCOCC2)nc(Nc2ccccc2)n1
InChIKey: BZCMSIGULULGRE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.39, ALogP 1.37, HBA 8, HBD 2, PSA 84.43, QED 0.79
Compound (SMILES): CCn1nnnc1SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: VOKAQHRFCIVGNQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.36, ALogP 1.63, HBA 7, HBD 1, PSA 89.77, QED 0.64
Compound (SMILES): CCOc1ccccc1OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIKey: KFLHLHNMHGYTGK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.87, ALogP 4.99, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): COc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIKey: DFSICQVPFWZDFN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 543.21, ALogP 2.59, HBA 6, HBD 0, PSA 89.98, QED 0.23
Compound (SMILES): C=CCc1ccc(OCCN2CCc3ccccc3C2)c(OC)c1.O=C(O)C(=O)O
InChIKey: CZBWDIYGPMZWBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.44, ALogP 3.86, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: MLIMTXWCEUAIBR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.52, ALogP 3.79, HBA 6, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccccc2)n(C(=O)c2ccc(N)cc2)n1
InChIKey: JDUOKNQNDMXZTA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.34, ALogP 3.21, HBA 5, HBD 2, PSA 72.94, QED 0.73
Compound (SMILES): COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: MKVJHLZVVCHAFO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5580 nM (pChEMBL 5.252999782562256)
Descriptors: MW 527.45, ALogP 3.27, HBA 9, HBD 1, PSA 129.47, QED 0.21
Compound (SMILES): CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
InChIKey: AABQOSHDRSWHSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.24, ALogP 1.03, HBA 8, HBD 1, PSA 120.62, QED 0.66
Compound (SMILES): O=[As]c1ccc(S(=O)(=O)NCCO)cc1
InChIKey: SAMCUNVIALDNBU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 291.16
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIKey: SGFORSQRCYIWSE-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 446.58, ALogP 3.23, HBA 7, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): Cc1ccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: FIMLBRNZJKDEJN-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 413.55, ALogP 2.36, HBA 7, HBD 1, PSA 75.92, QED 0.63
Compound (SMILES): Cc1cc(-c2nnc(CCC(=O)NCc3cc(F)cc(C(F)(F)F)c3)o2)no1
InChIKey: GSPIRUPDIQZUGY-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 398.32, ALogP 3.44, HBA 6, HBD 1, PSA 94.05, QED 0.64
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: CIIVTFLGZTUPJY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.51, ALogP 3.38, HBA 4, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3ccccc3C)nc2c1
InChIKey: MHDJEGWIKXAGRX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.38, ALogP 3.67, HBA 5, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): Cc1noc(C)c1-c1nccc(NCCN2CCOCC2)n1
InChIKey: KXIVJUPKORJYNH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.37, ALogP 1.49, HBA 7, HBD 1, PSA 76.31, QED 0.9
Compound (SMILES): Fc1ccc(NCc2nnc(SCc3ccccc3)o2)cc1
InChIKey: OKPNHYNEUBRRCA-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 315.37, ALogP 4.11, HBA 5, HBD 1, PSA 50.95, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: DEJMNCHQRICWLY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.57, ALogP 3.04, HBA 6, HBD 0, PSA 104.07, QED 0.49
Compound (SMILES): Cc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIKey: XBOLFQWQTSGIFA-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 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): O=c1oc(-c2ccccc2)nc2c1cnn2-c1ccccc1
InChIKey: BCCJIDPZJCOJRY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.29, ALogP 3.04, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)CCn3c(=O)c4cccn4c4cccnc43)CC2)c1
InChIKey: QVXDIUYYXRDRHV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 486.62, ALogP 2.98, HBA 7, HBD 1, PSA 74.88, QED 0.39
Compound (SMILES): C=CC[n+]1c(C)csc1Nc1ccc(C)cc1.[Br-]
InChIKey: JBSJUORWCGVDCS-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 245.37, ALogP 3.58, HBA 2, HBD 1, PSA 15.91, QED 0.64
Compound (SMILES): COCCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCC(C)C3)cc1
InChIKey: KQUCTIPQQLVYJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.54, ALogP 5.04, HBA 3, HBD 1, PSA 43.26, QED 0.56
Compound (SMILES): Cc1c(Nc2c3ccccc3nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: VNNJMJFCBTYYKX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.45, ALogP 4.93, HBA 5, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2)N1CCN(c2ccccc2)CC1
InChIKey: IAOXECYKPHYZEF-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 447.58, ALogP 4.9, HBA 4, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): COc1cc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1.O=C(O)C(=O)O
InChIKey: XLUFCDAABOZNCQ-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 413.47, ALogP 2.19, HBA 7, HBD 1, PSA 72.5, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)c(OC)c3)CC2)cc1
InChIKey: VAZGMDOAMLPBOF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.52, ALogP 3.85, HBA 7, HBD 0, PSA 77.27, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)C(=O)CC1(CCC(C(C)(C)C)CC1)O2
InChIKey: GKNGFEMSNICJDV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3014 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.42, ALogP 4.94, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): O=C(COC(=O)COc1ccc(Br)cc1)Nc1cccnc1Cl
InChIKey: NFDAVGKULCDJNO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.63, ALogP 3.06, HBA 5, HBD 1, PSA 77.52, QED 0.6
Compound (SMILES): Cc1ccc(C)c(Oc2coc3cc(OCC(=O)Nc4ccccc4C(C)C)ccc3c2=O)c1
InChIKey: IEFFWZBOEUDTCT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.53, ALogP 6.34, HBA 5, HBD 1, PSA 77.77, QED 0.35
Compound (SMILES): O=C(C1CCC(C(=O)N2CCc3ccccc32)CC1)N1CCc2ccccc21
InChIKey: NQGDGMFJQAWNND-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.48, ALogP 3.97, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)cc1
InChIKey: PRLIISXLEITORQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.94, ALogP 3.91, HBA 8, HBD 2, PSA 132.85, QED 0.44
Compound (SMILES): COc1cc([N+](=O)[O-])cc2sc(NC(C)=O)nc12
InChIKey: BRFDMHKNXDOJBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 267.27, ALogP 2.17, HBA 6, HBD 1, PSA 94.36, QED 0.68
Compound (SMILES): CCOP(=S)(OCC)Oc1cc(C)oc(=O)c1
InChIKey: OOVSNTUUUMJGOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.27, ALogP 2.62, HBA 6, HBD 0, PSA 57.9, QED 0.75
Compound (SMILES): COc1ccc(OC)c(CN2CCN(c3ccccc3OC)CC2)c1
InChIKey: XMZLNSMXWQVWPG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.44, ALogP 3.03, HBA 5, HBD 0, PSA 34.17, QED 0.81
Compound (SMILES): O=C(/C=C/c1ncc(C(F)(F)F)cc1Cl)OCc1ccccc1
InChIKey: QQFAEOWNLJZHKN-VOTSOKGWSA-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 341.72, ALogP 4.51, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Cn1c(/C(C#N)=C(\O)c2cc(Cl)sc2Cl)nc2ccccc21
InChIKey: AXYRGFAJDDAHNJ-LCYFTJDESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.23, ALogP 4.89, HBA 5, HBD 1, PSA 61.84, QED 0.53
Compound (SMILES): CCn1cc2nc(SCc3cccc(OC)c3)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIKey: KIICDXGBWYKHFG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.96, ALogP 4.62, HBA 7, HBD 0, PSA 61.94, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1
InChIKey: MIZJXDWCEQWXAA-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 3.83, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CCCCC(CCC(=O)Nc1ccccc1C(=O)OCC)C(=O)O
InChIKey: MRDFRSHWRXDJCG-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 335.4, ALogP 3.47, HBA 4, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): N[C@H](C(=O)O)C1C(C(=O)O)C1C(=O)O
InChIKey: MATPZHBYOVDBLI-FKNRSBSYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 203.15, ALogP -1.57, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): Cc1nn(-c2ccc3nnc(Br)n3n2)c(C)c1Br
InChIKey: HOTPKBDJPKKLEH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.02, ALogP 2.45, HBA 6, HBD 0, PSA 60.9, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C)c3ccc(O)c(CN4CCOCC4)c3oc2=O)cc1OC
InChIKey: OVSYFBCWGPQAPC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.45, ALogP 3.32, HBA 7, HBD 1, PSA 81.37, QED 0.65
Compound (SMILES): CN1CCCCc2c1nc1c(c2N)CCCC1
InChIKey: OCLCPTGVDIVQKO-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 231.34, ALogP 2.32, HBA 3, HBD 1, PSA 42.15, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C4(c5cccnc5)CC3(C4)[C@H]2c2ccccc2)cc1
InChIKey: AWQTVWMPPTYLII-VLGSNPHXSA-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 510.6, ALogP 7.79, HBA 2, HBD 0, PSA 16.13, QED 0.27
Compound (SMILES): COCCCNC(=O)C(=O)C1C(=O)Nc2ccccc21
InChIKey: FASVQPQIVXUOIJ-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 276.29, ALogP 0.44, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CCc1ccccc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: SJJMPNAIKWLEGB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.04, ALogP 7, HBA 5, HBD 0, PSA 51.96, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCCCCC4)cc3c2C)c(C)c1
InChIKey: GDUAINKKSDKCKS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.57, ALogP 5.18, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: UWFOIXUDHSRTNF-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 377.38, ALogP -0.08, HBA 10, HBD 1, PSA 117.22, QED 0.64
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc2c(c1)CCCC2
InChIKey: YPVPTDGLGFOXBD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.38, ALogP 2.98, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): COc1ccc(CCNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)cc1
InChIKey: NDSGPJNBAHPYKG-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 364.4, ALogP 2.24, HBA 5, HBD 2, PSA 80.56, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)OCC1CCCN2CCCCC12
InChIKey: OVSLXLJKOJXULE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.39, ALogP 3.5, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1Nc1ccccc1
InChIKey: FIHKPCNNRDKJOQ-LCYFTJDESA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.41, ALogP 3.31, HBA 5, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)OCC(=O)N2CCCCCC2)c1
InChIKey: ZSRLAKPBOFARNX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.35, ALogP 2.55, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1cc(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)cc(OC)c1
InChIKey: QHTIVGKQEUWFHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.4, ALogP 3.24, HBA 8, HBD 1, PSA 101.28, QED 0.6
Compound (SMILES): CCCCn1nnc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)n1
InChIKey: HRWQBBPCUAEGLR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 439.33, ALogP 4.17, HBA 7, HBD 2, PSA 97.87, QED 0.56
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccccc3)nc2C#N)cc1
InChIKey: VOSCNVPSJVNVQZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 3.79, HBA 6, HBD 1, PSA 80.31, QED 0.67
Compound (SMILES): Cc1c(C(=O)O)c2cc(O)ccc2n1-c1ccccc1
InChIKey: DFIVRYDUQGHCLZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.28, ALogP 3.34, HBA 3, HBD 2, PSA 62.46, QED 0.75
Compound (SMILES): COc1ccc(CN2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c(OC)c1
InChIKey: YSVMFHHFPYTTLR-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.56, ALogP 3.29, HBA 6, HBD 1, PSA 69.26, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl
InChIKey: MCSHPTURECBLIZ-UXBLZVDNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 516.2, ALogP 5.8, HBA 4, HBD 2, PSA 88.41, QED 0.41
Compound (SMILES): CC(C)C1Cc2nc(O)c(C(=O)O)cc2CO1
InChIKey: AFUFXACRYGRXQR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.25, ALogP 1.58, HBA 4, HBD 2, PSA 79.65, QED 0.82
Compound (SMILES): Cc1c(NC(=O)C(C)(C)C)cccc1-c1nc2ccccc2s1
InChIKey: NOHRUJYHRLMFEI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.45, ALogP 5.26, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)s1
InChIKey: ZHXMHIXLYABNRL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.6, ALogP 4.04, HBA 7, HBD 1, PSA 92.26, QED 0.43
Compound (SMILES): CC(=O)c1ccc(OC(=O)C2CSC3(C)CCC(=O)N23)cc1
InChIKey: WWSWSOPJDPKDLA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.38, ALogP 2.25, HBA 5, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: TVGJMBKTWCKVOD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.26, ALogP 1.02, HBA 6, HBD 1, PSA 125.48, QED 0.29
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(NC(=O)c2ccccc2)c2c(C)c(C)oc2n1
InChIKey: ODWWYPPVAKCYBN-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 490.54, ALogP 4.61, HBA 8, HBD 2, PSA 123.42, QED 0.22
Compound (SMILES): Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccccc3)nnc12
InChIKey: PQCHNKFAQUWSPE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.46, ALogP 2.28, HBA 7, HBD 1, PSA 81.29, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(Nc2cc(C)on2)c2ccc(Cl)cc2)cc1
InChIKey: JAXMCXRODWCUIR-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 389.86, ALogP 4.19, HBA 4, HBD 1, PSA 84.56, QED 0.53
Compound (SMILES): CCN1CCN(C(S)=Nc2cccc([N+](=O)[O-])c2)CC1
InChIKey: FMMCOGOCXNMOMZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.38, ALogP 2.15, HBA 4, HBD 1, PSA 61.98, QED 0.3
Compound (SMILES): O=C(c1ccccn1)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
InChIKey: ZOKMSTXFTQPELT-DYTRJAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.49, ALogP 5.52, HBA 3, HBD 0, PSA 45.56, QED 0.59
Compound (SMILES): CCC1=[N+](CC(=O)c2ccc(Br)cc2)CCn2c(C)ccc21.[Br-]
InChIKey: WHXOFMDYLKHWNV-UHFFFAOYSA-M
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 360.28, ALogP 3.67, HBA 2, HBD 0, PSA 25.01, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIKey: GZFFFXFANGCAAU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.49, ALogP 3.13, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(C)=O)CC2)cc1
InChIKey: TVFRPQYLRHHGEL-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 424.5, ALogP 2.44, HBA 5, HBD 2, PSA 90.98, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc(CN3CCN(c4cnccn4)CC3)c(C)o2)o1
InChIKey: OJKYBDWFORBUBU-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 339.4, ALogP 2.66, HBA 7, HBD 0, PSA 71.43, QED 0.72
Compound (SMILES): COc1cccc(C(=O)NC(=O)Nc2cc(C)[nH]n2)c1
InChIKey: OBPLUIAMESJTOF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.28, ALogP 1.69, HBA 4, HBD 3, PSA 96.11, QED 0.79
Compound (SMILES): CCN=C(S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12
InChIKey: YGOQYLWYOIRGPU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.39, ALogP 4.39, HBA 3, HBD 3, PSA 73.1, QED 0.33