lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO.[Cl-]
InChIKey: BNVWJGWRPPTHLH-UHFFFAOYSA-M
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.65, ALogP 4.44, HBA 7, HBD 2, PSA 66.04, QED 0.44
Compound (SMILES): CCCN1/C(=C2/SC(=S)N(CC)C2=O)C=Cc2ccccc21
InChIKey: JFCBOYPTHCVHSN-CCEZHUSRSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 330.48, ALogP 4.02, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): Nc1nn2c(O)cc(-c3ccccc3)nc2c1N=Nc1ccccc1
InChIKey: ZTNMGLZFDBALHQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.35, ALogP 4.1, HBA 7, HBD 2, PSA 101.16, QED 0.55
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccn1)c1ccc(F)cc1
InChIKey: WFWDTJVRZWLOLA-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 2419 nM (pChEMBL 5.619999885559082)
Descriptors: MW 389.39, ALogP 3.39, HBA 5, HBD 1, PSA 83.39, QED 0.68
Compound (SMILES): c1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: SCCBABNBFARERN-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.35, ALogP 4.5, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): CCCCCCc1cc2cc(C(=O)NCc3ccccc3)c(=N)oc2cc1O
InChIKey: RLVFMXKTONSNPK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.47, ALogP 4.67, HBA 4, HBD 3, PSA 86.32, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2conc2N)cc1
InChIKey: HJVCIRVWHZHBFA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 3.22, HBA 3, HBD 1, PSA 52.05, QED 0.8
Compound (SMILES): CCNC(S)=NNC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccccc12
InChIKey: OUMOCZYTTNFGNH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.5, ALogP 3.84, HBA 4, HBD 3, PSA 75.61, QED 0.26
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: QNOJOPUYGJYESD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.29, ALogP 3.27, HBA 5, HBD 2, PSA 78.05, QED 0.83
Compound (SMILES): COc1cc(CNc2cccc(F)c2)cc(Br)c1O
InChIKey: GCQGWYITLNNDEE-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 326.17, ALogP 3.91, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: AQGQGXJINFPOMP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.9, ALogP 2.54, HBA 5, HBD 0, PSA 68.61, QED 0.57
Compound (SMILES): O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: MPNPNWNKSXTRFL-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 429.44, ALogP 0.81, HBA 10, HBD 2, PSA 134.99, QED 0.5
Compound (SMILES): Cc1nc2cc(N3CCN(C)CC3)c(NC(=O)Cc3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: AELCCCWWNDHJKN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 481.6, ALogP 3.69, HBA 6, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): C=CCn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O
InChIKey: ZWGWOKUCQZEWFI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.72, ALogP 3.23, HBA 3, HBD 0, PSA 45.79, QED 0.8
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cn(C3CCCC3)c(=O)c21
InChIKey: FTUPOGHQOUNCGX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.56, ALogP 4.71, HBA 5, HBD 0, PSA 50.48, QED 0.43
Compound (SMILES): S=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCCC1
InChIKey: ZOQUZJUDOXNLBG-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 303.26, ALogP 4.61, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): c1ccc(Cn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
InChIKey: URIHKRCZXXJGGB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.36, ALogP 4.29, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: WZBQKJDPNFFEPQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.62, ALogP 3.68, HBA 7, HBD 1, PSA 92.26, QED 0.4
Compound (SMILES): C=CCNC1=NN=C(c2cc(C)n(CCOC)c2C)CS1.Cl
InChIKey: YXESRLWMMWSZQX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.44, ALogP 2.33, HBA 6, HBD 1, PSA 50.91, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(NC3CC3)c2c1
InChIKey: PXLBRCPUPPMGEY-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.42, ALogP 3.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): COc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1
InChIKey: CKKBMXQJCGCPOW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 398.05, ALogP 4.61, HBA 4, HBD 1, PSA 61.28, QED 0.64
Compound (SMILES): C=CCn1c(C)cc(C2=NN=C(NCC)SC2)c1C.Cl
InChIKey: NPROGCSZXVCDKG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 5027 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.41, ALogP 2.71, HBA 5, HBD 1, PSA 41.68, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2
InChIKey: REWVMUAUVMMFHG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.47, ALogP 2.1, HBA 8, HBD 1, PSA 125.26, QED 0.74
Compound (SMILES): c1ccc(Cc2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIKey: KBNGFJXOWGLOQH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.4, ALogP 3.29, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3=NCCS3)c3ccccc3n2)cc1C
InChIKey: GBWFUYLBTCRFAT-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 361.47, ALogP 4.35, HBA 4, HBD 1, PSA 54.35, QED 0.74
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12
InChIKey: SNGBUPRRCXXPHP-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.52, ALogP 4.36, HBA 8, HBD 0, PSA 65.08, QED 0.41
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: NJDZHVTZBBYKHM-HXUWFJFHSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.94, ALogP 4.6, HBA 7, HBD 0, PSA 79.13, QED 0.4
Compound (SMILES): CCOC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIKey: GTKARLRAAHIIHX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.46, ALogP 4.18, HBA 6, HBD 0, PSA 65.07, QED 0.58
Compound (SMILES): N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: GXOHVCNJTONGJV-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 428.84, ALogP 4.08, HBA 8, HBD 0, PSA 117.48, QED 0.47
Compound (SMILES): COCCOCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: IROSNQOXEUSVTN-VAWYXSNFSA-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 322.41, ALogP 3.87, HBA 4, HBD 0, PSA 36.28, QED 0.59
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)c1
InChIKey: OTICARRAKZKIBS-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 339.3, ALogP 4.07, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCOC(=O)/C(C#N)=C\C=C1C=CN(C)C=C1
InChIKey: AXXFEWVWZFNYQV-XGICHPGQSA-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 230.27, ALogP 1.9, HBA 4, HBD 0, PSA 53.33, QED 0.42
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccccc1
InChIKey: SQSRYUZEGSGIEL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.36, ALogP 3.87, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccco1
InChIKey: UCBLJHHGZULHKH-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 316.74, ALogP 3.83, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1
InChIKey: QHXMYMPUHFVKET-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 319.19, ALogP 4.83, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: ZHGKLQWTGOPORR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.56, ALogP 5.11, HBA 4, HBD 2, PSA 91.23, QED 0.38
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1
InChIKey: SRDCPICKCAZTTE-QFIPXVFZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.45, ALogP 4.34, HBA 3, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl
InChIKey: RUYHIJHUVHIMIR-NZEKZXPLSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.44, ALogP -0.35, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CCc1ccc2c(c1)CCCN2C(=O)c1ccccc1C(=O)O
InChIKey: BMYJBBYLZXNRQB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 309.37, ALogP 3.54, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): CC(C)(C)c1ccc(OC2=CS(=O)(=O)c3ccccc32)cc1
InChIKey: MZCJUXLIDBJJRG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.41, ALogP 4.15, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: YGGAMXQJEBQTJY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.42, ALogP 3.25, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(O)c(CN3CCN(CC)CC3)ccc12
InChIKey: OWNGXKCAGUZTJJ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  32080 nM (pChEMBL 4.49399995803833)
Descriptors: MW 405.52, ALogP 2.88, HBA 7, HBD 2, PSA 82.11, QED 0.72
Compound (SMILES): COc1ccc(OCc2cc(C(=O)O)c(C)o2)cc1
InChIKey: DEAUUAZEQGZVQZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.26, ALogP 2.87, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): CCOc1cc(/C=C2\CCC/C(=C\c3cc(Cl)c(O)c(OCC)c3)C2=O)cc(Cl)c1O
InChIKey: UBNIWCQGNMPLDO-GONBZBRSSA-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 463.36, ALogP 6.42, HBA 5, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): CCCn1c(CC)nc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1
InChIKey: OOPQTTHZIVMBFO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.37, ALogP 2.6, HBA 6, HBD 0, PSA 95.1, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(C(c2cc3cc(C)ccc3nc2O)c2nnnn2C2CCCC2)CC1
InChIKey: UBBUULGYIRFYFI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 499.62, ALogP 4.27, HBA 9, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccncc1)CCC2
InChIKey: OFPWRVYWZKTXOG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): CCc1cc(O)n2c(nc3ccccc32)c1C#N
InChIKey: DKLJNWKEMGZWLV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.26, ALogP 2.63, HBA 4, HBD 1, PSA 61.32, QED 0.71
Compound (SMILES): CCOC(=O)C1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: YJBLVHHRKUGQSR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.84, ALogP 3.26, HBA 5, HBD 1, PSA 79.2, QED 0.82
Compound (SMILES): COc1ccc(C(=O)CCN(C)C)c2ccccc12
InChIKey: PWCBAQSOVHUXHK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 257.33, ALogP 2.98, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC1(C)Cc2c(sc3nc4n(-c5ccccc5)c(=O)c(CCC(=O)O)nn4c(=O)c23)CO1
InChIKey: WVPSHGDOOUQNAV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.49, ALogP 2.32, HBA 9, HBD 1, PSA 115.79, QED 0.51
Compound (SMILES): Cc1ccc(-n2nnc(-c3nccs3)n2)cc1
InChIKey: QUZKQXLSPCFNOL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.29, ALogP 2.09, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: DCDYYVFLCVBQSU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 413.48, ALogP 2.93, HBA 7, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): O=C(c1ccco1)N1CCN(c2[nH]cnc3c4ccccc4nc2-3)CC1
InChIKey: ODVLXFZKXFUTEI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.38, ALogP 2.62, HBA 5, HBD 1, PSA 78.26, QED 0.6
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSCC(=O)c1ccc(O)c(O)c1
InChIKey: GMGJJCWFPWBEMW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.42, ALogP 3.27, HBA 5, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZZPQUGLIFJZPGU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): Cc1ccsc1CNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: YSAGHWABSVWJSK-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.45, ALogP 4.88, HBA 6, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Cc1nc2cnc(N3CCOCC3)nc2n(Cc2cccs2)c1=O
InChIKey: VNBVYGAQDWKSRA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.41, ALogP 1.44, HBA 8, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1O
InChIKey: ICEFRACOOZHSPS-MDWZMJQESA-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 368.35, ALogP 2.08, HBA 6, HBD 2, PSA 105.17, QED 0.63
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3CC2C)CC1
InChIKey: MHLFSIKFFGNKDH-MDZDMXLPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.57, ALogP 4.12, HBA 6, HBD 0, PSA 96.86, QED 0.54
Compound (SMILES): Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1N1CCCC1
InChIKey: XUMLZVOJZSCVFY-PTNGSMBKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 315.44, ALogP 2.62, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1-c1ccccc1
InChIKey: CLSISILCABZETM-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 351.4, ALogP 3.31, HBA 5, HBD 1, PSA 62.91, QED 0.78
Compound (SMILES): Cc1ccc(C2=NN=C(c3ccncc3)c3ccc4ccccc4c3N2)cc1
InChIKey: PXVSWMUZYURFDX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 362.44, ALogP 5.17, HBA 4, HBD 1, PSA 49.64, QED 0.53
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2ccccn2)cn1
InChIKey: PSTPXKMQLYFSBH-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 284.32, ALogP 2.47, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): Brc1ccc(N=Nc2ccc3ccccc3n2)cc1
InChIKey: JHSZMQCXWKUICJ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 312.17, ALogP 5.41, HBA 3, HBD 0, PSA 37.61, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3cccs3)nc2c1
InChIKey: NGHHXSPOPRWEDX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.32, ALogP 3.25, HBA 3, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1ccc(-c2n[nH]c(Nc3ccccc3)n2)cc1
InChIKey: INDCVHFFYIEZRU-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 dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67536 nM (pChEMBL 4.170000076293945)
Descriptors: MW 250.31, ALogP 3.52, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)c1ccc(F)cc1
InChIKey: IVBDQOVDKGCUHI-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.69, ALogP 4.51, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): CN1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)c(-c3cccs3)c2C1
InChIKey: BHZFGTAPTFJDMP-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 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 504.56, ALogP 5.3, HBA 7, HBD 1, PSA 78.25, QED 0.46
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIKey: GSBUXFFRWLWPAU-IBGZPJMESA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 325.41, ALogP 2.8, HBA 4, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): Oc1c(C2=CC(C(F)(F)F)=NCCN2)ccc2ccccc12
InChIKey: FJHBYTBPJRKNHU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.29, ALogP 3.49, HBA 3, HBD 2, PSA 44.62, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: YLCZOBBTYYBIJG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.46, ALogP 2.45, HBA 8, HBD 1, PSA 105.38, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: WCKFQTUDRVHYPL-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.5, ALogP 4.51, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): CC(C)CC(OC(=O)c1cccs1)C(=O)NCc1ccco1
InChIKey: LSURROKOUILUCP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.4, ALogP 3.23, HBA 5, HBD 1, PSA 68.54, QED 0.8
Compound (SMILES): CCC(=O)OCCNc1cc(SCCC(=O)OC)c2nonc2c1[N+](=O)[O-]
InChIKey: HMOLAXTWDVFOAS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.4, ALogP 2.15, HBA 11, HBD 1, PSA 146.69, QED 0.21
Compound (SMILES): O=C(COc1ccc2oc(-c3ccco3)cc(=O)c2c1)N1CCCCC1
InChIKey: NRZDWFBQXYFBDG-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  22375 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.37, ALogP 3.44, HBA 5, HBD 0, PSA 72.89, QED 0.72
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C1CCCC1
InChIKey: LSEFDKWJICNEKP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.38, ALogP 3.26, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): COC(=O)C1=C(N)c2ccccc2C1(C#N)c1ccccc1
InChIKey: KFLDWHRPRZSDAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 290.32, ALogP 2.35, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DTAZJMGMYSJSSR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.92, ALogP 3.19, HBA 7, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4cccc(Cl)c4)nc3C)cs2)cc1
InChIKey: BDECMRCLKKDNOU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.98, ALogP 6.53, HBA 6, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): Cc1ccccc1-c1cncnc1NCc1cccs1
InChIKey: ULZJYAKLCFRUQN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.38, ALogP 4.13, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccccc1F
InChIKey: RENAWGQIHCWXQF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.23, ALogP 3.61, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1cc(-c2ccc(N3CCOCC3)cc2)nc2ccccc12.Cl
InChIKey: WWIVBRNQHDBBKB-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 = 2369 nM (pChEMBL 5.619999885559082)
Descriptors: MW 304.39, ALogP 4.05, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CN(C)/C=C/C=C/C=C/C1=[N+](C)c2ccccc2C1(C)C.F[B-](F)(F)F
InChIKey: NRLLJSDEQYBGQN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.42, ALogP 3.88, HBA 1, HBD 0, PSA 6.25, QED 0.6
Compound (SMILES): Clc1cccc(Cl)c1/C=C/c1nc2ccccc2[nH]1
InChIKey: DDSJNCADPJQCOX-CMDGGOBGSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 289.17, ALogP 5.04, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n2C)cc1
InChIKey: IMFPSCTVAWAXGG-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.56, ALogP 4.99, HBA 6, HBD 1, PSA 76.88, QED 0.29
Compound (SMILES): CC1(C)Cc2c(C#N)c(O)nc(-c3ccco3)c2CS1
InChIKey: HFQQRNXBYMJTFS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 286.36, ALogP 3.49, HBA 5, HBD 1, PSA 70.05, QED 0.87
Compound (SMILES): O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NCCN3CCOCC3)nn12
InChIKey: ALFOLCNABIRFNY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.56, ALogP 3.87, HBA 8, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): CNc1ncncc1-c1ccccc1C(F)(F)F
InChIKey: ASSPHASQECFTKF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.23, ALogP 3.2, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Cc1cc2c(NC(=O)Nc3ccccc3)cccc2nn1
InChIKey: BCOWKWPZIYVPAF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.31, ALogP 3.58, HBA 3, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccco2)cc1
InChIKey: YOUZYXOPBZHMJQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.39, ALogP 3.24, HBA 8, HBD 1, PSA 95.07, QED 0.55
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1OC
InChIKey: ODVRZDGYVBUNSQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.59, ALogP 4.46, HBA 10, HBD 1, PSA 103.53, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCCCCC2)s1
InChIKey: JCPJQXBRBFULNH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.33, ALogP 3.03, HBA 4, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: HZAKGVDUXOAJNF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.44, ALogP 3.16, HBA 6, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCC3
InChIKey: ZOOLZEWFARNRQV-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 347.44, ALogP 2.38, HBA 7, HBD 1, PSA 77.68, QED 0.86
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)c4ccc(C)c(C)c4)o3)cs2)cc1
InChIKey: FSMLQLODAXCEND-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.62, ALogP 5.85, HBA 9, HBD 1, PSA 90.14, QED 0.22