lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(S)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1
InChIKey: KNESQAPVMXLWPV-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 349.5, ALogP 5.25, HBA 1, HBD 3, PSA 40.18, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(c3oc(COc4ccc(Cl)cc4)nc3C#N)CC2)cc1
InChIKey: UHCIAOYLIWAFOF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.89, ALogP 4.11, HBA 7, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2ccc3occc3c12
InChIKey: RFTCASQIXQHXFX-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 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12
InChIKey: OTDVKOVLSPJORY-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.26, ALogP 0.89, HBA 4, HBD 3, PSA 117.69, QED 0.75
Compound (SMILES): CCOc1ccc2nc(SC3CC(=O)N(c4ccc(OC)cc4)C3=O)sc2c1
InChIKey: QGYDZQRKAUABCG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.51, ALogP 4.13, HBA 7, HBD 0, PSA 68.73, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc(C(N)=O)c1C
InChIKey: VPJIIYAOGPFSMF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 500, ALogP 5.51, HBA 7, HBD 2, PSA 111.38, QED 0.34
Compound (SMILES): Cc1c(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: OFESRCWXBJKBMW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.49, ALogP 2.13, HBA 6, HBD 1, PSA 93.41, QED 0.69
Compound (SMILES): c1ccc2[nH]c(SCc3cscn3)nc2c1
InChIKey: GQTBJJZJMACYFC-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 247.35, ALogP 3.31, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): NNC(=O)C1=NOC2COC3(CCN(c4ncccn4)CC3)OCC12
InChIKey: LLDVBSYIFZCNBW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.36, ALogP -0.82, HBA 9, HBD 2, PSA 124.19, QED 0.4
Compound (SMILES): CCC(=O)NC(c1ccc(Br)o1)c1cc(Cl)c2cccnc2c1O
InChIKey: RRKCLBNDKRYVRP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 409.67, ALogP 4.56, HBA 4, HBD 2, PSA 75.36, QED 0.66
Compound (SMILES): Cc1cc(C)c2nc(C(F)(F)F)nc(NCCCN3CCOCC3)c2c1
InChIKey: HZOUVFXIEDZQBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.4, ALogP 3.4, HBA 5, HBD 1, PSA 50.28, QED 0.82
Compound (SMILES): COCCNC(=O)CCSCc1ccccc1F
InChIKey: UYYQPPHHZVGRGY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.36, ALogP 2.21, HBA 3, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccccn2)nc2c(C)cccn12
InChIKey: BOONWYNTINWAOT-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 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): CCOc1cccc(-c2nc3cc(C)ccc3o2)c1
InChIKey: DQAQXCOVZZTSKJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.3, ALogP 4.2, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: LDKXUCOQMBFBAS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.37, ALogP 3.19, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2ccc(O)c(O)c2)nc1-c1ccccc1
InChIKey: XVQQUFMIWRVXHL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.4, ALogP 5.04, HBA 5, HBD 3, PSA 112.28, QED 0.26
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIKey: HMFFQQOQKKSVIV-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.88, ALogP 5.09, HBA 7, HBD 2, PSA 89.28, QED 0.44
Compound (SMILES): COCCn1c(SCc2nc(O)c3ccccc3n2)nc2ccccc2c1=O
InChIKey: OXFRILFJWHQUOR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.46, ALogP 2.98, HBA 8, HBD 1, PSA 90.13, QED 0.4
Compound (SMILES): CN1C(=O)C(Cc2cccs2)C(=O)N(C)C1=O
InChIKey: IMABAOWLDUXXBU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.29, ALogP 0.96, HBA 4, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(C)c3)ccc2Cl)cc1
InChIKey: RDEHRQRFPZWBGU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.94, ALogP 5.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): COc1cc(CNCCN2CCOCC2)ccc1OCc1ccccc1Cl.Cl
InChIKey: RYSVYCXGDZBUDL-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.91, ALogP 3.35, HBA 5, HBD 1, PSA 42.96, QED 0.66
Compound (SMILES): COCCNCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: DCHYFQFYGJWBCG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.29, ALogP 1.52, HBA 5, HBD 1, PSA 73.63, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(C)n3n2)c1
InChIKey: KGISTBTWGCVWQU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.39, ALogP 3.05, HBA 6, HBD 1, PSA 85.95, QED 0.73
Compound (SMILES): O=C(O)c1cc(O)ccc1-c1ccc(O)cc1
InChIKey: BBGRLYLKUDNCGG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.22, ALogP 2.46, HBA 3, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCCOC(C)C
InChIKey: FPFSEKIJCFLKJW-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 501.6, ALogP 3.98, HBA 9, HBD 0, PSA 99.21, QED 0.26
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OC)cc2)nc1C
InChIKey: ODJCEABWKSKZPN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.46, ALogP 2.76, HBA 7, HBD 2, PSA 89.55, QED 0.61
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)o2)s1
InChIKey: CKGFIDBRDARKBH-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 361.45, ALogP 2.81, HBA 8, HBD 1, PSA 93.8, QED 0.65
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: LAAMPAUEFRHAQM-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 415.84, ALogP 4.98, HBA 6, HBD 1, PSA 85.84, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1F)c1ccoc1
InChIKey: ASLWPEBMDDFAKS-AATRIKPKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 216.21, ALogP 3.31, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): COc1ccc2occ(C(=O)c3cccs3)c2c1
InChIKey: TXDONRRSHXDVTK-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 258.3, ALogP 3.73, HBA 4, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C
InChIKey: VTKLJXCBXOTXLU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.5, ALogP 2.58, HBA 6, HBD 1, PSA 102.01, QED 0.68
Compound (SMILES): CC1CCc2c(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)csc2C1
InChIKey: XAQGFYNIWOTICI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.59, ALogP 3.08, HBA 5, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccccc3)C=C2C1=O
InChIKey: JAVLNPJIFYROSI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 514.58, ALogP 5.31, HBA 6, HBD 0, PSA 87.47, QED 0.31
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
InChIKey: BLOLSVGNMGAXHA-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 444.47, ALogP 2.02, HBA 8, HBD 1, PSA 123.86, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cc(F)c(F)c(F)c2F)no1
InChIKey: RBAOTOWPSXRKBC-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 316.25, ALogP 3.78, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(NC(S)=NCCc2ccc(Cl)cc2)cc1
InChIKey: VHWMYOVHNKVDMK-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 = 1819.64 nM (pChEMBL 5.739999771118164)
Descriptors: MW 335.82, ALogP 4.19, HBA 3, HBD 2, PSA 67.53, QED 0.28
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C(N)=O)C(C)(C)N1
InChIKey: HHOGFEXAXSZKGS-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 4548 nM (pChEMBL 5.340000152587891)
Descriptors: MW 456.4, ALogP 4.33, HBA 5, HBD 3, PSA 93.45, QED 0.62
Compound (SMILES): Fc1ccc(C2=CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1
InChIKey: QAYFMBTUVCIBAD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 445.57, ALogP 5, HBA 6, HBD 0, PSA 46.84, QED 0.4
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: XCAWTOMXRNLGDE-FZWQGKLBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.57, ALogP 2.09, HBA 7, HBD 0, PSA 110.29, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2(C)CC2(Cl)Cl)c1C
InChIKey: VRVWURFDFHGKHL-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 376.24, ALogP 3.12, HBA 5, HBD 1, PSA 85.46, QED 0.47
Compound (SMILES): Cc1ccc2nc3c(c(Nc4ccc5c(c4)OCCO5)c2c1)CCC3.Cl
InChIKey: IVAAFGPINNIOPG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.4, ALogP 4.55, HBA 4, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): O=C1N=C(N2CCOCC2)SC1=C1CCCCC1
InChIKey: YKSZHMULRQQFAV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.37, ALogP 2.17, HBA 4, HBD 0, PSA 41.9, QED 0.63
Compound (SMILES): COc1ccc(C(=O)C(OC(=O)CNC(=O)c2ccco2)c2ccccc2)cc1
InChIKey: HBZDXVPAGNVPTE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.4, ALogP 3.19, HBA 6, HBD 1, PSA 94.84, QED 0.47
Compound (SMILES): CO.COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(SC3=NCCS3)n2)cc1
InChIKey: USFYCQJPPFAIBJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.55, ALogP 4.57, HBA 10, HBD 2, PSA 93.55, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(OCCOc2ccc(C(C)(C)C)cc2NC=O)c(NC=O)c1
InChIKey: FTPBBJXJZJXDIG-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 = 16573.88 nM (pChEMBL 4.78000020980835)
Descriptors: MW 412.53, ALogP 4.88, HBA 4, HBD 2, PSA 76.66, QED 0.45
Compound (SMILES): Cn1c(/C=C/c2cccc(Br)c2)nc2ccccc2c1=O
InChIKey: VTYRWUYCGWRDIB-MDZDMXLPSA-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 341.21, ALogP 3.87, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): O=S(=O)(N1CCCCC1)n1c(Cc2ccccc2)nc2ccccc21
InChIKey: DWDQHAHMZCFXPO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.46, ALogP 3.21, HBA 4, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): COC(=O)c1cc(NC(=O)C2COc3ccccc3O2)ccc1Cl
InChIKey: BWTXGMDTJIHSGE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.75, ALogP 2.91, HBA 5, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1Cl)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: WAORDGOWMGVLES-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.98, ALogP 5.17, HBA 5, HBD 1, PSA 55.09, QED 0.43
Compound (SMILES): COC(=O)C(C)Sc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1
InChIKey: CAZFNQFZFXMJCI-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 435.53, ALogP 1.61, HBA 9, HBD 1, PSA 115.55, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=Nc2ccccn2)c2ccc(Cl)cc2)cc1
InChIKey: LZYMNAKCQIFAMN-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 385.88, ALogP 4.1, HBA 4, HBD 1, PSA 71.42, QED 0.54
Compound (SMILES): COc1ccc(C2c3cc(OC)c(OC)cc3CCN2S(C)(=O)=O)cc1OC
InChIKey: RIIYMTKJORVDNL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.49, ALogP 2.63, HBA 6, HBD 0, PSA 74.3, QED 0.73
Compound (SMILES): CCCS(=O)(=O)N1CCN(Cc2ccncc2)CC1.O=C(O)C(=O)O
InChIKey: RGNPZYSASDGTNM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.4, ALogP 0.94, HBA 4, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): CCn1cc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)c(C)n1
InChIKey: DSWAZXIQQUTGLD-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.28, ALogP 2.64, HBA 6, HBD 1, PSA 85.31, QED 0.79
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)s1
InChIKey: VUFBRXPQHMAIBG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.32, ALogP 3.1, HBA 6, HBD 1, PSA 89.54, QED 0.71
Compound (SMILES): CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1
InChIKey: WBNRTDDCTYPEJW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 442.6, ALogP 2.29, HBA 5, HBD 0, PSA 91.83, QED 0.65
Compound (SMILES): O=C(NCc1ccco1)c1cc2c(s1)CCCCC2
InChIKey: WAVAALKDBUCDKT-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 275.37, ALogP 3.54, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): Cc1ccc(S/C=C\C(=O)c2ccccc2)cc1
InChIKey: JIGCTQPJIYHTJG-QXMHVHEDSA-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 254.35, ALogP 4.48, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1Cl
InChIKey: VFIWTRLHZHTTNY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.82, ALogP 2.82, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): CC(C)c1ccc(NC2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)cc1
InChIKey: DUYCBWCMTBTOEB-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 354.5, ALogP 4.37, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(OC)c2)N=C1C
InChIKey: YVIABIZQVAEDDH-XYOKQWHBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.34, ALogP 2.89, HBA 6, HBD 1, PSA 77.35, QED 0.84
Compound (SMILES): CC1N(C)c2cc(NC(=O)c3ccco3)c(P(=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C
InChIKey: ILYOTFFSLIOBCU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 553.56, ALogP 4.82, HBA 7, HBD 2, PSA 130.19, QED 0.24
Compound (SMILES): Cc1cccc(CS(=O)(=O)CC2Nc3ccc(C(=O)NCc4ccccc4Cl)cc3NC2=O)c1
InChIKey: BWXDSMIQNDJTGN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498, ALogP 3.93, HBA 5, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12
InChIKey: KOUCYDDCLWAFNL-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 287.7, ALogP 3.4, HBA 4, HBD 2, PSA 76.46, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OCC(N)=O)cc12
InChIKey: MBKUNAXFMSXQNW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.32, ALogP 1.53, HBA 5, HBD 1, PSA 83.55, QED 0.85
Compound (SMILES): CCn1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C
InChIKey: PXLBWEMQFXLUDZ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.46, ALogP 2.25, HBA 5, HBD 1, PSA 84.3, QED 0.88
Compound (SMILES): COc1ccc(CCC(=O)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: OHQOIAWNUQJZGV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.47, ALogP 3.1, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): C=CCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1
InChIKey: LZRLOWGNHYRGTI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.39, ALogP 2.86, HBA 4, HBD 1, PSA 76.68, QED 0.81
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(c1cccc(Cl)c1)C(C#N)=C(N)O2
InChIKey: RQDMRECGWKSRHK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.85, ALogP 4.11, HBA 5, HBD 1, PSA 76.86, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCO4)cc1
InChIKey: JWLXHTWJQLJVKB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.47, ALogP 4.14, HBA 7, HBD 1, PSA 95.86, QED 0.39
Compound (SMILES): Cn1ccnc1C(O)(c1nnc(-c2ccccc2)o1)C(F)(F)F
InChIKey: QWCWQJWGZVTONY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.26, ALogP 2.27, HBA 6, HBD 1, PSA 76.97, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: MVNXSBSNUVMBEK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.39, ALogP 5.27, HBA 2, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): CS(=O)(=O)NCc1ccc(C(=O)NCCOc2ccccc2)cc1
InChIKey: KEGNOBRPZGUSEU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.42, ALogP 1.54, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): O=C(O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: CVWQXSRDDMGZQX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 313.26, ALogP 3.17, HBA 5, HBD 1, PSA 67.49, QED 0.79
Compound (SMILES): CCc1ccc(C(C)NC(=O)c2cc(C)oc2C)cc1
InChIKey: FRCYIIOGCNMFDL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.36, ALogP 3.95, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1
InChIKey: HJUMABIFSOEWOS-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 376.48, ALogP 4.9, HBA 3, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): Cc1nc2ccccc2n1CC(O)COc1ccccc1Cl
InChIKey: QSNHAWLIONBKPZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.79, ALogP 3.44, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): COc1ccccc1OCCCCCNCCO
InChIKey: SCSHQWBLMWRUFZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 253.34, ALogP 1.83, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1nc(-c2cccc(Cl)c2)oc1C
InChIKey: GZVODNLLXMGNNI-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 370.79, ALogP 4.69, HBA 6, HBD 0, PSA 70.4, QED 0.49
Compound (SMILES): COc1ccc(-c2noc(CSc3nc(O)cc(-c4ccccc4)n3)n2)cc1
InChIKey: OKRBGIJXAFJLOR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.44, ALogP 4.2, HBA 8, HBD 1, PSA 94.16, QED 0.39
Compound (SMILES): CC(N=C(S)NC1CCC(C(C)(C)C)CC1)c1ccccc1
InChIKey: IKWHHUWNUJJULQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.53, ALogP 5.23, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): O=C(NCc1ccccn1)C1COc2ccccc2O1
InChIKey: YOVSOFKGKFNGOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.29, ALogP 1.54, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CCOC(=O)C(CSCC(=O)c1ccc(Cl)cc1Cl)NC(=O)OC(C)(C)C
InChIKey: CTTMIMXUVKBPST-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.36, ALogP 4.37, HBA 6, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccc(OC)c(OC)c1
InChIKey: FQGCMJCWZUHEQT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.42, ALogP 3.62, HBA 6, HBD 2, PSA 98.88, QED 0.59
Compound (SMILES): COc1ccccc1COC(=O)Nc1c(C)nn(C)c1Cl
InChIKey: HWCNHIWNASVYTG-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.75, ALogP 3.14, HBA 5, HBD 1, PSA 65.38, QED 0.94
Compound (SMILES): Nc1cc(S(=O)(=O)O)cc2ccc(S(=O)(=O)O)cc12
InChIKey: XGQWHHCZIMXNHG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.32, ALogP 0.92, HBA 5, HBD 3, PSA 134.76, QED 0.55
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCCc2ccc(F)cc2)c1
InChIKey: KMBPDOOMMWHTQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.42, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)N(CCCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)CO2
InChIKey: ADRBWGDKRJBEPW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.38, ALogP 4.16, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc2nn(-c3ccccc3)nc2c1
InChIKey: AFSRQATYLSSREW-PKNBQFBNSA-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 330.35, ALogP 3.67, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1F
InChIKey: JUUSQMGIPPSUOO-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 384.46, ALogP 2.49, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): O=C(O)c1nc2ccccc2nc1C(=O)O
InChIKey: CQZDWYYGOZOTHY-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 218.17, ALogP 1.03, HBA 4, HBD 2, PSA 100.38, QED 0.78
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1nc(-c2cccs2)cs1
InChIKey: VTEZCKFNGQMWNO-GXDHUFHOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.49, ALogP 5.59, HBA 8, HBD 1, PSA 122.06, QED 0.18
Compound (SMILES): O=C(NC1CCCCC1)NC1CC2CCC(C1)N2C(=O)NCc1ccccc1
InChIKey: FDOCICZHYUOUEY-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 384.52, ALogP 3.52, HBA 2, HBD 3, PSA 73.47, QED 0.74