lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(OCC(=O)NNC(=O)CSc2ncc(C#N)c(N)n2)c1
InChIKey: NDPPXJUZHWYMHC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.41, ALogP 0.56, HBA 8, HBD 3, PSA 143.02, QED 0.38
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nc4ccc(S(C)(=O)=O)cc4s1)(C3)C2
InChIKey: VAUYJTGYPGRBBS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 447.58, ALogP 3.11, HBA 6, HBD 2, PSA 105.23, QED 0.75
Compound (SMILES): COC(=O)CN1C(CN2CCOCC2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: SRIBSBSJNKSMOI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.36, ALogP 3.39, HBA 6, HBD 0, PSA 54.37, QED 0.64
Compound (SMILES): O=C(O)Cc1nn(Cc2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: FYCKJQYQPZDJJC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67533 nM (pChEMBL 4.170000076293945)
Descriptors: MW 328.76, ALogP 2.73, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cl)cc2C(=O)O)cc1
InChIKey: ZIEUDMXQZCRLHX-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PIHCOUNEIQIOLH-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  6280 nM (pChEMBL 5.202000141143799)
Descriptors: MW 394.88, ALogP 3.14, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: DCRFDHQSWQJQBT-BWAHOGKJSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.53, ALogP 3.98, HBA 6, HBD 1, PSA 105.14, QED 0.65
Compound (SMILES): CC(=O)C12CC(C)=C(C)CC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIKey: DWXXDCFQXAHBDL-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 = 4579 nM (pChEMBL 5.340000152587891)
Descriptors: MW 394.6, ALogP 6.45, HBA 2, HBD 0, PSA 34.14, QED 0.48
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1
InChIKey: QSCPGBISISMWAN-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 367.49, ALogP 5.93, HBA 1, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Br)n1
InChIKey: AGOUWTBVEAKQIJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.07, ALogP 4.92, HBA 3, HBD 0, PSA 31.35, QED 0.55
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2
InChIKey: FXSYYMGBMPXVBO-SDXDJHTJSA-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  14600 nM (pChEMBL 4.835999965667725)
Descriptors: MW 444.53, ALogP 5.17, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): Fc1ccc(Nc2nnc(-c3ccncc3)s2)cc1Cl
InChIKey: AMDJEUDVWWVCPN-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 306.75, ALogP 4.14, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: BGGCPIFVRJFAKF-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for 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 290.28, ALogP 2.92, HBA 4, HBD 0, PSA 63.41, QED 0.68
Compound (SMILES): O=C(N[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21
InChIKey: HRLWGJCFIVNEJR-UEPPOXAYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 754.88, ALogP 6.02, HBA 7, HBD 4, PSA 150.06, QED 0.1
Compound (SMILES): O=[N+]([O-])c1ccc(NN=Cc2cccc3ccccc23)nc1
InChIKey: XPRAXUIIKSBGRC-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 292.3, ALogP 3.59, HBA 5, HBD 1, PSA 80.42, QED 0.45
Compound (SMILES): Cc1cccc(C)c1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIKey: HUXDNJPPOSGYRO-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2983 nM (pChEMBL 5.525000095367432)
Descriptors: MW 337.38, ALogP 3.06, HBA 6, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): CCCCN(C(C)=O)c1ccc2c(c1)C1CC2CCN1C(=O)OCc1ccccc1
InChIKey: GLIXECOSZKZGEU-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 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 406.53, ALogP 5.41, HBA 3, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): COc1cc(C(=S)NC2CCCC2)ccc1O
InChIKey: NKGYBBICVIDKFJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 251.35, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN(C)C)cc2)c1
InChIKey: GSFVSUDIBTYRBH-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.57, ALogP 6.19, HBA 5, HBD 0, PSA 30.93, QED 0.33
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: TWHNMSJGYKMTRB-VEIFNGETSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: PDSP Secondary Binding target: CHRM2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 13.12 nM (pChEMBL 7.880000114440918)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1nc2nc(C)n(CCN3CCOCC3)c(=O)c2c(-c2cccc([N+](=O)[O-])c2)c1C(=O)CCCCCCCCCCN1CCC(c2ccccc2)(c2ccccc2)CC1.Cl
InChIKey: WIDGPCWVVLXSRT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92365 nM (pChEMBL 4.033999919891357)
Descriptors: MW 813.06, ALogP 9.09, HBA 10, HBD 0, PSA 123.7, QED 0.03
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: ZFHPJWWTGIZRLR-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 286.29, ALogP 3.04, HBA 3, HBD 3, PSA 87.66, QED 0.81
Compound (SMILES): Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(-c5ccccc5)cs4)nnc12)OCO3
InChIKey: VMCNPERZTWTVQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 475.56, ALogP 4.77, HBA 9, HBD 1, PSA 90.64, QED 0.37
Compound (SMILES): COc1ccccc1NC(=O)c1cc(-c2ccccc2)on1
InChIKey: GSTIPRHVHSIDEH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT3 Activation
Measurement: EC50 = 9618 nM (pChEMBL 5.019999980926514)
Descriptors: MW 294.31, ALogP 3.6, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1cccc(I)c1
InChIKey: KYHOOLCFJSJASQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 410.24, ALogP 3.31, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NNC(=O)c1ccc(Cl)c(Cl)c1)CC3OC1CC(N)C(O)C(C)O1
InChIKey: PLKAAMCNINKMGX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3671 nM (pChEMBL 5.434999942779541)
Descriptors: MW 714.56, ALogP 3.55, HBA 12, HBD 6, PSA 210.23, QED 0.1
Compound (SMILES): CCOc1ccccc1C(=O)NCCNC(=O)c1ccccc1OCC
InChIKey: RBWCUBFRWWPRMW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  2780 nM (pChEMBL 5.556000232696533)
Descriptors: MW 356.42, ALogP 2.64, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): c1ccc(C(=NNc2nc3ccccc3s2)c2ccccn2)cc1
InChIKey: YAMFSZLGGBDHDG-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 22341 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.42, ALogP 4.56, HBA 5, HBD 1, PSA 50.17, QED 0.44
Compound (SMILES): COc1ccc(C2N(c3ccccn3)C(=O)C3CCCN32)c(OC)c1
InChIKey: QBGZKSGQXDDVIG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.4, ALogP 2.61, HBA 5, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccc(Br)cc1
InChIKey: KMYKALHKRYSULP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.22, ALogP 2.6, HBA 6, HBD 0, PSA 72.91, QED 0.43
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccn2-c2cccnc2)CC1
InChIKey: NHURNSAJVRJTDH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  841.3 nM (pChEMBL 6.074999809265137)
Descriptors: MW 403.53, ALogP 4.26, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): O=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cnccn1
InChIKey: PYBZYNVUMLXJTJ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  32274 nM (pChEMBL 4.491000175476074)
Descriptors: MW 357.37, ALogP 3.74, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1
InChIKey: ANWDNHMDXKBFNR-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 2.54, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCc2ccccc2)n1
InChIKey: VEYSSDYQEFIFDX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 5941 nM (pChEMBL 5.230000019073486)
Descriptors: MW 303.39, ALogP 1.94, HBA 5, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1
InChIKey: RTCMKAHTBJUOFR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 348.24, ALogP 3.93, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): Cc1ccc(-n2cc3c(-c4ccc(Cl)cc4)nnc(C)c3n2)cc1
InChIKey: LPFIHJGBLGVTNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 334.81, ALogP 4.75, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: JRAODKDRMWIPRJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.34, ALogP 1.89, HBA 7, HBD 3, PSA 162.89, QED 0.37
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccs2)n1
InChIKey: QPMOBHWQLAGNGY-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 315.36, ALogP 1.89, HBA 6, HBD 2, PSA 92.67, QED 0.77
Compound (SMILES): O=C(CSC1=NS(=O)(=O)c2ccccc2N1)NCCc1ccccc1
InChIKey: OMAIFGVJDUCDOI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3334 nM (pChEMBL 5.480000019073486)
Descriptors: MW 375.48, ALogP 2.25, HBA 5, HBD 2, PSA 87.63, QED 0.84
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1Cl
InChIKey: CGICKIRTBKQXKY-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 390.78, ALogP 3.39, HBA 6, HBD 1, PSA 115.61, QED 0.32
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(OC3CCN(C(=O)OC(C)(C)C)CC3)c2=O)cc1
InChIKey: XERYTZZQHXIKFV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.91, ALogP 3.97, HBA 6, HBD 0, PSA 73.66, QED 0.75
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-PEZBUJJGSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  79770 nM (pChEMBL 4.0980000495910645)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C(O)=C2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: BHWRNORZODNMMI-ZXPTYKNPSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92466 nM (pChEMBL 4.033999919891357)
Descriptors: MW 544.63, ALogP 3.72, HBA 7, HBD 2, PSA 119.38, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1
InChIKey: KRODFALZRSFOSJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.81, ALogP 2.98, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)Cc2ccccc2)cc1
InChIKey: WUBVEQDFVGFESY-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.49, ALogP 2.51, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1
InChIKey: YVIYTBHZOOTNNS-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.46, ALogP 1.84, HBA 8, HBD 3, PSA 133.39, QED 0.48
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2)cc1
InChIKey: PDMCEANFOLKQBG-JXMROGBWSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 505.64, ALogP 4.36, HBA 5, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): COc1ccccc1-n1sc2ccccc2c1=O
InChIKey: UATQPZUWKRIYBR-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)[O-])c2ccccc2)cc1.[Na+]
InChIKey: LVUHCPQXHDDUNX-UHFFFAOYSA-M
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 299.33, ALogP 2.64, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIKey: YIOSFXSVRSOZQF-SRZZPIQSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 556.02, ALogP 5.73, HBA 7, HBD 2, PSA 113.37, QED 0.27
Compound (SMILES): C[N+](C)(C)CCCCCC(=O)C=NO.[I-]
InChIKey: KXNBGGHUOBDGDT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 201.29, ALogP 1.28, HBA 3, HBD 1, PSA 49.66, QED 0.22
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)Cc2cccc3ccccc23)N(C)C)cc1
InChIKey: QVKPANHKYGHYNJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 375.52, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cc(Cl)c(Cl)cc1Cl
InChIKey: MDVAZDJPBSDPBS-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.61, ALogP 5.15, HBA 3, HBD 0, PSA 22, QED 0.56
Compound (SMILES): CC(=O)OC(C)C1C2=C(C(=O)CC1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)C(C(C)OC(C)=O)C(C)(O)CC3=O)c1O)C2=O
InChIKey: JGYMCVKOAWXEOB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 714.68, ALogP 2.7, HBA 14, HBD 4, PSA 235.94, QED 0.26
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1c(O)n2ccccc2nc1=O
InChIKey: ZBXYZYHGGMQKAU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.44, ALogP 1.78, HBA 6, HBD 2, PSA 86.94, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OCC(C)C)c(OC)c1
InChIKey: CFTMQROCQNRZNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 478.57, ALogP 3.01, HBA 7, HBD 1, PSA 103.4, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: BXRHNJQNDAHSRT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 1.8, HBA 7, HBD 2, PSA 121.97, QED 0.66
Compound (SMILES): COc1ccc(Br)cc1CN(C)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12
InChIKey: OQBJURJDEVZTHG-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 440.32, ALogP 1.91, HBA 5, HBD 0, PSA 79.28, QED 0.72
Compound (SMILES): COc1ccc(C(=O)/C=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: QGBUWAJLMMCNQF-ZROIWOOFSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2216 nM (pChEMBL 5.650000095367432)
Descriptors: MW 358.19, ALogP 3.68, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1cc(=O)[nH]c(-n2[nH]c(C)cc2=O)n1
InChIKey: ZWPLPUGPPROJDJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 206.21, ALogP -0.13, HBA 4, HBD 2, PSA 83.54, QED 0.68
Compound (SMILES): COc1cc(C=NO)nc(-c2ccccn2)c1
InChIKey: JCTRJRHLGOKMCF-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2316 nM (pChEMBL 5.630000114440918)
Descriptors: MW 229.24, ALogP 1.96, HBA 5, HBD 1, PSA 67.6, QED 0.5
Compound (SMILES): CCCCCCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: HSZZXEVPBJVFJP-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 283.75, ALogP 3.95, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Nc2ccccc2)cc1
InChIKey: OTWRTYVZRQVRKX-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 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 303.37, ALogP 5.07, HBA 2, HBD 3, PSA 53.16, QED 0.63
Compound (SMILES): O=C(O)c1csc(Cc2ccccc2)n1
InChIKey: OUVVHURAIHESSK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 219.26, ALogP 2.43, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC(=O)N1CCOCC1
InChIKey: FXPOYESOTHXGHF-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 284.7, ALogP 1.9, HBA 3, HBD 2, PSA 78.87, QED 0.87
Compound (SMILES): CCc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1
InChIKey: IRHOLYQPTHMLMO-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 364.45, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIKey: XMQKDOCUWFCMEJ-JAZPPYFYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from from human EP3 receptor expressed in HEK293 cells membranes incubated for 60 mins
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.55, ALogP 5.79, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): Cc1cccc(N=C2c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])c1
InChIKey: TXXZCDVOLGIYSQ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 9015 nM (pChEMBL 5.039999961853027)
Descriptors: MW 404.34, ALogP 4.87, HBA 7, HBD 0, PSA 141.78, QED 0.35
Compound (SMILES): Cc1nn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: IWPCBZOMIPTGSG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 335.21, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.75
Compound (SMILES): Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1.O=C(O)C(F)(F)F
InChIKey: JAOINXWEFKZYIL-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 351.41, ALogP 3.04, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): N#C/C(=C\c1cccn1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: AQUSJXWXQLSIRP-XMHGGMMESA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVQ5
Assay: Inhibition of PME1 binding to FP-rhodamine in mouse brain soluble proteome after 45 mins by fluorescence polarization activity-based protein profiling assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.47, ALogP 3.06, HBA 6, HBD 0, PSA 97, QED 0.62
Compound (SMILES): O=C1c2cc(Cl)ccc2-c2c(O)cc(Cl)cc21
InChIKey: SXMMYGMDDNLAIK-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.1, ALogP 3.91, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COC(=O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIKey: WXGSTWTUMFGESK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 > 18560 nM (pChEMBL 4.730999946594238)
Descriptors: MW 367.47, ALogP 3.94, HBA 6, HBD 0, PSA 55.32, QED 0.65
Compound (SMILES): Cc1nc(SCc2nc3cc(Br)ccc3[nH]2)c2oc3ccccc3c2n1.O=C(O)C(F)(F)F
InChIKey: HFCWKDLNFWOGDQ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.31, ALogP 5.62, HBA 5, HBD 1, PSA 67.6, QED 0.3
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1
InChIKey: KWCSSHMSDJDTKF-WJDWOHSUSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 383.5, ALogP 3.62, HBA 5, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): O=C(CCn1sc2ccccc2c1=O)Nc1ccccc1
InChIKey: CKGCYJLPABEWHJ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 19758.67 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.37, ALogP 3.09, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(C#N)c3)c2=O)cc1
InChIKey: OALLKBJEWKCNMP-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.77, ALogP 3.56, HBA 6, HBD 0, PSA 77.14, QED 0.72
Compound (SMILES): COc1ccc(OCCOc2ccc(C)nc2[N+](=O)[O-])c(Cl)c1
InChIKey: BSPDGUPAOKIMIR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 338.75, ALogP 3.42, HBA 6, HBD 0, PSA 83.72, QED 0.44
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4cccc(c4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.[Cl-]
InChIKey: AOBPAKXXTHEDBT-JSPCEGANSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1O
InChIKey: VGNVLRWGOYTDRG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.32, ALogP 3.22, HBA 4, HBD 2, PSA 79.39, QED 0.57
Compound (SMILES): CC(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: JSMCOFKNTOJQKQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.51, ALogP 5.4, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: CLAHWMCGEBXKHS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 = 569.8 nM (pChEMBL 6.239999771118164)
Descriptors: MW 377.61, ALogP 4.72, HBA 5, HBD 0, PSA 74.49, QED 0.41
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(N)=S
InChIKey: USGKXDSQAAFVNA-UBKPWBPPSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 339.33, ALogP 1.1, HBA 6, HBD 2, PSA 94.53, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: OKFJOGBEXBLEHU-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 390.53, ALogP 1.85, HBA 4, HBD 2, PSA 78.67, QED 0.78
Compound (SMILES): COc1ccc(-n2cnnc2)cc1
InChIKey: VMRVYFWWRRLMTD-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 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 175.19, ALogP 1.28, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccc(O)c(O)c3)c3ccccc3n2)cc1
InChIKey: BEBXGBCOBIYYNO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.46, ALogP 4.29, HBA 5, HBD 3, PSA 91.68, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: SPKOXUOZUKBVLV-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 261.71, ALogP 3.6, HBA 2, HBD 1, PSA 38.33, QED 0.92