lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccco2)n1)N1c2ccccc2Sc2ccccc21
InChIKey: QOZALNOHRPCVTH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.49, ALogP 4.99, HBA 6, HBD 1, PSA 75.02, QED 0.48
Compound (SMILES): CCCCCC(=O)N1CCCC(c2nc(-c3ccc(OC)cc3)no2)C1
InChIKey: GHXVOJCMKPUIPO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.45, ALogP 4.03, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): O=C(Nc1nnc(S)s1)c1ccco1
InChIKey: HGXFKPINWJTKBM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 227.27, ALogP 1.67, HBA 6, HBD 2, PSA 68.02, QED 0.6
Compound (SMILES): C=CCNc1nc(-c2ccc(OC)cc2OC)cs1.Cl
InChIKey: FGQAKTRLJLGYHD-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 276.36, ALogP 3.43, HBA 5, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): CC(=O)N1CCc2cc(NN=C3C(=O)CC(C)(C)CC3=O)ccc21
InChIKey: WTJDAIUHHYUASO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 2.32, HBA 5, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): N#Cc1sc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2c1N
InChIKey: NXPLOWTYCPHLMP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.89, ALogP 5.8, HBA 5, HBD 1, PSA 62.7, QED 0.49
Compound (SMILES): Cc1nc(C)c2c(O)cc(-c3ccccc3)nc2n1
InChIKey: WSWKTGGWKWOTTN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.29, ALogP 3.01, HBA 4, HBD 1, PSA 58.9, QED 0.72
Compound (SMILES): CCC1(C)CC(C(=N)S)CCO1
InChIKey: NHIYLBXZECILLA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 187.31, ALogP 2.49, HBA 2, HBD 2, PSA 33.08, QED 0.39
Compound (SMILES): O=C1OCc2cccc3cccc1c23
InChIKey: UKOVZLWSUZKTRL-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 184.19, ALogP 2.51, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccccc2N)C1
InChIKey: OTXAFOILXFABSQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.43, ALogP 3.43, HBA 5, HBD 1, PSA 78.62, QED 0.66
Compound (SMILES): CC1CCCCN1c1ncnc2ccccc12.Cl
InChIKey: LTQCFRPKEDAOIK-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 227.31, ALogP 3.01, HBA 3, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): Oc1cc(-c2ccccc2)c2ccccc2c1
InChIKey: UHEFACWYBYZURZ-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 220.27, ALogP 4.21, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): c1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1
InChIKey: FAJCGZHBOLNVBI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.45, ALogP 4.48, HBA 7, HBD 0, PSA 48.65, QED 0.5
Compound (SMILES): COc1ccc(CCN2C(=O)C(Oc3ccccc3C)C2c2ccc3c(c2)OCO3)cc1OC
InChIKey: FWPZGTYLQBSQJB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.51, ALogP 4.31, HBA 6, HBD 0, PSA 66.46, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)nc1-c1ccccc1
InChIKey: RWAFFTBFBQFHHS-CSKARUKUSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.43, ALogP 4.5, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCN1CCCC1
InChIKey: HMZARAZFAWELQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.58, ALogP 3, HBA 8, HBD 0, PSA 68.54, QED 0.46
Compound (SMILES): CCCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: SCWSDOZTDXPEKI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.33, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2Cl)cc1
InChIKey: HKIYOGUMCXKKRW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67561 nM (pChEMBL 4.170000076293945)
Descriptors: MW 258.71, ALogP 3.66, HBA 3, HBD 0, PSA 26.53, QED 0.7
Compound (SMILES): CC1CCCC(NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1C
InChIKey: NSSUXYQMXSEYIM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.59, ALogP 2.88, HBA 5, HBD 1, PSA 88.48, QED 0.78
Compound (SMILES): COc1ccccc1NCCC(=O)OCC(=O)NCc1ccco1
InChIKey: SCSFJMDUILKHSZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.36, ALogP 1.95, HBA 6, HBD 2, PSA 89.8, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)c1sc(Nc2ccccc2)nc1N
InChIKey: ZBWOXOUOMPHDLR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.38, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCC2
InChIKey: FNHDCMLVRBZQCW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.79, ALogP 2.47, HBA 5, HBD 1, PSA 62.91, QED 0.85
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)cc2C(F)(F)F)n1
InChIKey: JOIBUOSJONQSSB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor by reporter gene assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 339.3, ALogP 3.71, HBA 5, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CNC(=O)[C@@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-SFDCBXKLSA-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 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): CCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl
InChIKey: WCEQHYBVVNNHCD-CLFYSBASSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.89, ALogP 2, HBA 8, HBD 1, PSA 98.98, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1
InChIKey: UUZROGUPWOOGJA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.43, ALogP 3.02, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCc2ccccc2)CC(=O)C(C)(C)C)cc1
InChIKey: KRRAOBCOGQCLCS-IBGZPJMESA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.55, ALogP 4.28, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)nc1
InChIKey: GUMUTRKQFWRANF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 302.79, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=Nc1ccc(O)c2ncccc12
InChIKey: RZWRYPGAUIOOMK-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 174.16, ALogP 2.34, HBA 4, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): CC1CCc2sc3nc(N4CCN(CCO)CC4)n4ncnc4c3c2C1
InChIKey: LRXRJCKEVIFXLW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.5, ALogP 1.58, HBA 8, HBD 1, PSA 69.79, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)CC(c2ccccc2)c2cc(Cl)ccc2O)cc1
InChIKey: GKTLATIRVIDXLX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.94, ALogP 5.67, HBA 3, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): Nc1c(NCCC2=CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: OCXITSQBTTTWKI-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 340.43, ALogP 2.47, HBA 5, HBD 3, PSA 92.91, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: SMGGCGRBKDJWAW-RDJZCZTQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.53, ALogP 3.39, HBA 5, HBD 3, PSA 113.18, QED 0.56
Compound (SMILES): O=c1cnc2cnc(Oc3ccccc3)nc2n1Cc1ccc(F)cc1
InChIKey: DRKPLJKADNWRIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.34, ALogP 3.17, HBA 6, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): O=C(CC(Nc1ccc(F)cc1)C(=O)O)c1ccccc1
InChIKey: XDUQPIIEEWRWQW-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 287.29, ALogP 2.96, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: DRWYFPNVEZDDOR-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 476.34, ALogP 4.08, HBA 6, HBD 3, PSA 133.68, QED 0.39
Compound (SMILES): Cc1c(NN=C(C#N)C#N)c(=O)n(-c2ccccc2)n1C
InChIKey: OESLHLFNVTUXKS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.29, ALogP 1.3, HBA 7, HBD 1, PSA 98.9, QED 0.68
Compound (SMILES): Sc1nc2ccccc2n2c(S)nnc12
InChIKey: FYTBEPMFYXFJKF-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  56530 nM (pChEMBL 4.248000144958496)
Descriptors: MW 234.31, ALogP 1.85, HBA 6, HBD 2, PSA 43.08, QED 0.58
Compound (SMILES): CC(C)Sc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: XRTAWJHHBGVNEE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.65, ALogP 5.04, HBA 8, HBD 1, PSA 77.25, QED 0.3
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)cc2N)C1
InChIKey: XGWYJHQRZQXMAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.87, ALogP 3.51, HBA 4, HBD 1, PSA 72.63, QED 0.66
Compound (SMILES): Oc1nc2cc(NCc3ccccc3OCc3ccc(Cl)cc3)ccc2[nH]1
InChIKey: KUUBTULWGFUPBI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 379.85, ALogP 5.11, HBA 4, HBD 3, PSA 70.17, QED 0.43
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccc(Cl)cc1)CC1CCCO1
InChIKey: PKDQPZHGBXEAQY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  8190 nM (pChEMBL 5.086999893188477)
Descriptors: MW 446.02, ALogP 4.91, HBA 7, HBD 0, PSA 56.07, QED 0.52
Compound (SMILES): Nc1nc(-c2ccc3c(c2)CCCC3)cs1
InChIKey: XCDNQJNJCJJQEC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 230.34, ALogP 3.27, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: SGOAUMAQWXSKPX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.48, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1cc2c(cc1NCc1ccc3c(c1)OCO3)oc1ccccc12
InChIKey: ITSBZBAAEDRNAC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.37, ALogP 4.94, HBA 5, HBD 1, PSA 52.86, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)c(C)c1
InChIKey: BUAHBIAKRIDOHI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 409.1 nM (pChEMBL 6.389999866485596)
Descriptors: MW 327.41, ALogP 3.96, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): Clc1ccc(OCc2nnc(-c3ccccc3Br)o2)c(Cl)c1
InChIKey: ZGFBTOFQEKGCTM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.06, ALogP 5.38, HBA 4, HBD 0, PSA 48.15, QED 0.59
Compound (SMILES): COc1ccc(C2=CC(c3ccc(F)cc3)n3nnnc3N2)cc1
InChIKey: MPSOFWMETBHWSQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.33, ALogP 2.88, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: HDIJRVYDEWPSBE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.47, ALogP 4.44, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3CN(C)C)nc3ccccc23)c(OC)c1
InChIKey: ZJQQLWSTQJUERH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.43
Compound (SMILES): Nc1ccc2oc(-c3cccc4ccccc34)nc2c1
InChIKey: NCQQMVULPNMPEH-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 260.3, ALogP 4.23, HBA 3, HBD 1, PSA 52.05, QED 0.52
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)n2nnc3ccccc32)cc1
InChIKey: YKAFBQRMJLHRNK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 3.98, HBA 7, HBD 0, PSA 74.83, QED 0.46
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(Cl)s3)c2C(N)=O)C1
InChIKey: SSUOGOIICPVMOV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.91, ALogP 3.33, HBA 6, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): O=C(COc1ccccc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: WPPQCGYTXQLEKO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2507 nM (pChEMBL 5.60099983215332)
Descriptors: MW 349.39, ALogP 3.63, HBA 5, HBD 1, PSA 77.25, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)Nc3cc(C)on3)nn2)cc1OC
InChIKey: NZMIFPMJFMWVLN-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.43, ALogP 3.19, HBA 8, HBD 1, PSA 99.37, QED 0.62
Compound (SMILES): CN(C(=O)c1ccno1)c1nnc(-c2ccccn2)s1
InChIKey: MRVOLROFARYWNX-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 287.3, ALogP 1.86, HBA 7, HBD 0, PSA 85.01, QED 0.73
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(C)cc(=O)oc2c1
InChIKey: XZMIXWYSAYXQPU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): Cc1sc2nc3ccc(N4CCCCC4)nn3c(=O)c2c1C
InChIKey: OQEFVYJWPPDBGS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.41, ALogP 2.91, HBA 6, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): CC1CCN(C(C)C(=O)Nc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: QQIQLTFYGFCSGF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 4.41, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(F)cc1
InChIKey: LBJFXIBNNRPDFW-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.43, ALogP 3.94, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): CN(C)c1ccc(C2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)cc1
InChIKey: XYLYMKRFLDNOMG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.85, ALogP 4.65, HBA 6, HBD 1, PSA 55.21, QED 0.65
Compound (SMILES): COc1cccc2oc3cc(-c4ccc5[nH]ccc5c4)ccc3c(=O)c12
InChIKey: SMFRTESAWGAGAJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 341.37, ALogP 5.1, HBA 3, HBD 1, PSA 55.23, QED 0.45
Compound (SMILES): COc1ccc2oc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1
InChIKey: HAPYCPBOHKGGGQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.91, ALogP 5.89, HBA 5, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): CC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccco4)c(=O)c23)CO1
InChIKey: LZPBQQIJFBFTPN-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 348.45, ALogP 3.61, HBA 6, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): Cl.Fc1ccccc1N1CCN(C(c2cccs2)c2nnnn2CCc2ccccc2)CC1
InChIKey: HXZXWGIXXOUMLC-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 448.57, ALogP 4.03, HBA 7, HBD 0, PSA 50.08, QED 0.43
Compound (SMILES): Cc1cc(N2CCCC2)nc(-c2ccccc2O)n1
InChIKey: UJNLERLFOSUZRN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 255.32, ALogP 2.76, HBA 4, HBD 1, PSA 49.25, QED 0.9
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)c2ccco2)[C@]2(C)C[C@H]2C2CCCCC2)cc1
InChIKey: SJUIZIMXCATEHK-LDEFDFMYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.5, ALogP 5.14, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: LLTDQJRCIJWYTM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.64, ALogP 4.05, HBA 10, HBD 1, PSA 92.43, QED 0.41
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: WSESYUXZVKVZCM-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 494.57, ALogP 4.77, HBA 7, HBD 1, PSA 88.33, QED 0.31
Compound (SMILES): COc1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
InChIKey: PSIXJUPVCCEAQP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCCN3CCCCC3C)c2n1
InChIKey: MZEJIRYFUZJFCV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.64, ALogP 5.81, HBA 6, HBD 1, PSA 58.87, QED 0.5
Compound (SMILES): CCCC[n+]1ccc(-c2nc3c([N+](=O)[O-])cccc3[n-]2)cc1
InChIKey: QXYLNEOZDMNTIJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.33, ALogP 2.85, HBA 3, HBD 0, PSA 74.01, QED 0.41
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCSCC1)CC3
InChIKey: IINKKXJCIUDGKP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 329.47, ALogP 2.41, HBA 3, HBD 1, PSA 39.34, QED 0.92
Compound (SMILES): Cn1c(N=Nc2ccc(N3CCOCC3)cc2)[n+](C)c2ccccc21.O=S(=O)([O-])c1ccccc1
InChIKey: KTQLMISJFLNLOE-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.42, ALogP 3.25, HBA 5, HBD 0, PSA 46, QED 0.54
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)cc1
InChIKey: DWZRQJHEUIJPPG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.47, ALogP 4.06, HBA 9, HBD 0, PSA 107.85, QED 0.38
Compound (SMILES): CCCC/C=C/C(NC(=O)c1ccc(C(=O)OC)cc1)c1ccccc1
InChIKey: ICYNHFBKDCOUDJ-FMIVXFBMSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 4.69, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): Cn1c(=O)[nH]c2nnc(-c3ccc(Cl)c(Cl)c3)nc2c1=O
InChIKey: YSWMTYDLIXKWAP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.13, ALogP 1.39, HBA 6, HBD 1, PSA 93.53, QED 0.73
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1
InChIKey: GXQLGINPZALWGA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.67, ALogP 4.05, HBA 5, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1
InChIKey: CUPIFGLBRUQBSG-CSKARUKUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.28, ALogP 1.64, HBA 6, HBD 1, PSA 118.4, QED 0.26
Compound (SMILES): COc1ccccc1-c1cc(N(C)Cc2ccco2)ncn1
InChIKey: MYOCHEYTNYRZMV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIKey: FARMGZOKGMKZCG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 432.46, ALogP 2.6, HBA 8, HBD 1, PSA 110.43, QED 0.44
Compound (SMILES): CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)N1CCOCC1
InChIKey: USPWFJXZYJSGPH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: PUBCHEM_BIOASSAY: Counterscreen for vasopressin 1 receptor (V1R) agonists: Fluorescence-based cell-based high throughput dose response assay for agonists of the Oxytocin Receptor (OXTR). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434964 (Confirmation screen (V1R agonists in triplicate)), 434969 (Counterscreen (OXTR agonists in triplicate)), 2797 (Counterscreen (V1R agonists in singlicate))]
Measurement: EC50 > 29904 nM (pChEMBL 4.52400016784668)
Descriptors: MW 384.44, ALogP 3.18, HBA 5, HBD 2, PSA 96.74, QED 0.59
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(F)c3)nc3cncnc32)c1
InChIKey: BHQYLDYTFJKICA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.36, ALogP 3.05, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1
InChIKey: VZACJKLXQJTVFJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.53, ALogP 5.98, HBA 4, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): O=C(NNc1ccc(C2CCCCC2)cc1)C(O)(c1ccccc1)c1cccs1
InChIKey: GHIYVFSXQCCCID-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.55, ALogP 5.18, HBA 4, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): Cc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCC3)cc1
InChIKey: DRPYRKMZIFCUIO-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 323.42, ALogP 3.44, HBA 4, HBD 2, PSA 82, QED 0.76
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)C1
InChIKey: SFKOSZOYPSOFIF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.58, ALogP 2.9, HBA 7, HBD 1, PSA 101.07, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(n2)sc2c(O)cc(O)nc23)c(OC)c1
InChIKey: HPEICIGLBWLNLO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.38, ALogP 4.96, HBA 7, HBD 2, PSA 84.7, QED 0.49
Compound (SMILES): O=C(O)CCn1cc(/C=C\C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1
InChIKey: PYTRNXVWUCEWPD-TWGQIWQCSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 459.73, ALogP 5.34, HBA 4, HBD 1, PSA 72.19, QED 0.38
Compound (SMILES): CCc1c(C)sc(NC(=O)OC)c1C(=O)N1CCCCC1
InChIKey: DTQAWNDSGCAZEY-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 310.42, ALogP 3.42, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: DSXFDWWNKXCVIV-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 440.41, ALogP 3.58, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): COC(=O)c1ccc2ccn(CC(=O)NC(C)C)c2c1
InChIKey: VGWUXHLTKZAJRI-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 274.32, ALogP 1.95, HBA 4, HBD 1, PSA 60.33, QED 0.87