lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: QIHNZKHMYIYHED-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
InChIKey: SIQGKPGBLYKQBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-Dose response assay for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493113]
Measurement: EC50  230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 257.38, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CC1
InChIKey: NAGHLZPRCQGGKY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tagged beta-arr2 in human CHOK1 cells assessed as inhibition of LPI induced beta-arrestin activity preincubated for 30 mins by PathHunter chemiluminescent complementation assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.46, ALogP 3.4, HBA 5, HBD 0, PSA 68.34, QED 0.69
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-VULZFCBJSA-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 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): O=C1OC(c2ccc3ccccc3c2O)(c2ccc3ccccc3c2O)c2ccccc21
InChIKey: QELHXIAPFXFETO-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 5.87, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 4116 nM (pChEMBL 5.389999866485596)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccccc1
InChIKey: DSSXORGEYXPNQS-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  36430 nM (pChEMBL 4.439000129699707)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(N3CCN(c4ccccn4)CC3)cc(O)c21
InChIKey: ABYPBQOQDABUFZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.36, ALogP 1.75, HBA 7, HBD 2, PSA 93.97, QED 0.8
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: XEFWFPZSPGGVAZ-JFLMPSFJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.55, ALogP 4.9, HBA 5, HBD 1, PSA 64.21, QED 0.35
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-VULZFCBJSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  24770 nM (pChEMBL 4.605999946594238)
Descriptors: MW 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  14510 nM (pChEMBL 4.8379998207092285)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccccc1
InChIKey: DSSXORGEYXPNQS-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  23408 nM (pChEMBL 4.63100004196167)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(N3CCN(c4ccccn4)CC3)cc(O)c21
InChIKey: ABYPBQOQDABUFZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.36, ALogP 1.75, HBA 7, HBD 2, PSA 93.97, QED 0.8
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: XEFWFPZSPGGVAZ-JFLMPSFJSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 44662 nM (pChEMBL 4.349999904632568)
Descriptors: MW 427.55, ALogP 4.9, HBA 5, HBD 1, PSA 64.21, QED 0.35
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-VULZFCBJSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  1997 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-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 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(N3CCN(c4ccccn4)CC3)cc(O)c21
InChIKey: ABYPBQOQDABUFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.36, ALogP 1.75, HBA 7, HBD 2, PSA 93.97, QED 0.8
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: XEFWFPZSPGGVAZ-JFLMPSFJSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1548, AID1659, AID518, AID813]
Measurement: EC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 427.55, ALogP 4.9, HBA 5, HBD 1, PSA 64.21, QED 0.35
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-VULZFCBJSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  36398 nM (pChEMBL 4.439000129699707)
Descriptors: MW 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(N3CCN(c4ccccn4)CC3)cc(O)c21
InChIKey: ABYPBQOQDABUFZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.36, ALogP 1.75, HBA 7, HBD 2, PSA 93.97, QED 0.8
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 11840 nM (pChEMBL 4.929999828338623)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 18211.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 2006 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate WMJ22)(HIV-1)
UniProt: P05866
Assay: PUBCHEM_BIOASSAY: Dose response biochemical assay to identify inhibitors of the HIV Rev - RRE RNA interaction (disruption of protein-RNA interaction). (Class of assay: confirmatory) [Related pubchem assays: 837, 704 ]
Measurement: IC50 > 79370 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-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. (Class of assay: confirmatory) 
Measurement: IC50  10800 nM (pChEMBL 4.9670000076293945)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-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  27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 2965.6 nM (pChEMBL 5.53000020980835)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): COc1ccccc1CNC(=O)CNC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: LMIWGFSQWCKOME-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.45, ALogP 3.55, HBA 5, HBD 2, PSA 93.46, QED 0.48
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: OPPBGIUAOVOUCX-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.4, ALogP 4.43, HBA 4, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
InChIKey: SIQGKPGBLYKQBB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 257.38, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): C[C@@H](C(=O)N1CCNCC1)n1cc(CCCN=C(N)N)nn1.Cl
InChIKey: JUMGJDZBZJMZTA-PPHPATTJSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71471 nM (pChEMBL 4.145999908447266)
Descriptors: MW 308.39, ALogP -1.52, HBA 6, HBD 3, PSA 127.45, QED 0.33
Compound (SMILES): O=C(CSC1=NS(=O)(=O)c2ccccc2N1)N1CCCCC1
InChIKey: NGEYETKFCCTXTJ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71507 nM (pChEMBL 4.145999908447266)
Descriptors: MW 339.44, ALogP 1.9, HBA 5, HBD 1, PSA 78.84, QED 0.89
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
InChIKey: SIQGKPGBLYKQBB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNQ3/KCNQ5 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.3/7.5 by patch clamp method
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 257.38, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=NO
InChIKey: UCHJWUYKBDWOMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 41220 nM (pChEMBL 4.380000114440918)
Descriptors: MW 255.23, ALogP 2.38, HBA 5, HBD 2, PSA 101.75, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): COc1ccccc1CNC(=O)CNC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: LMIWGFSQWCKOME-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.45, ALogP 3.55, HBA 5, HBD 2, PSA 93.46, QED 0.48
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: OPPBGIUAOVOUCX-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.4, ALogP 4.43, HBA 4, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): C[C@@H](C(=O)N1CCNCC1)n1cc(CCCN=C(N)N)nn1.Cl
InChIKey: JUMGJDZBZJMZTA-PPHPATTJSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71471 nM (pChEMBL 4.145999908447266)
Descriptors: MW 308.39, ALogP -1.52, HBA 6, HBD 3, PSA 127.45, QED 0.33
Compound (SMILES): O=C(CSC1=NS(=O)(=O)c2ccccc2N1)N1CCCCC1
InChIKey: NGEYETKFCCTXTJ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71507 nM (pChEMBL 4.145999908447266)
Descriptors: MW 339.44, ALogP 1.9, HBA 5, HBD 1, PSA 78.84, QED 0.89
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O
InChIKey: SPACGDWQNCVTAS-YVCRAYHESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH-3T3 cells assessed as daunomycin efflux after 30 mins by flow cytometry
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 704.73, ALogP 4.46, HBA 13, HBD 1, PSA 174.1, QED 0.24
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: ZOEKVOBAKUWQID-IAXXPUDGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH-3T3 cells assessed as daunomycin efflux after 30 mins by flow cytometry
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 642.65, ALogP 3.17, HBA 13, HBD 1, PSA 174.1, QED 0.33
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1Cl
InChIKey: MNCJEKSLCCGGDQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 495.05, ALogP 5.1, HBA 6, HBD 1, PSA 81.22, QED 0.35
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(Cl)cc1
InChIKey: IWHXNXYZSCHGIP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.05, ALogP 5.1, HBA 6, HBD 1, PSA 81.22, QED 0.35
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(Cl)cc1Cl
InChIKey: VCZNSIOBRPJWNC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.49, ALogP 5.76, HBA 6, HBD 1, PSA 81.22, QED 0.3
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(Br)cc1
InChIKey: XFTUXQZTAPVODE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 539.5, ALogP 5.21, HBA 6, HBD 1, PSA 81.22, QED 0.32
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: JTUCFEJWRAFYDC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 528.6, ALogP 5.47, HBA 6, HBD 1, PSA 81.22, QED 0.31
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(C(F)(F)F)c1
InChIKey: SENDUEUOHLBKIY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 528.6, ALogP 5.47, HBA 6, HBD 1, PSA 81.22, QED 0.31
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: QKUTWAZQTVUFOW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 544.6, ALogP 5.35, HBA 7, HBD 1, PSA 90.45, QED 0.29
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cccc(C)c1
InChIKey: NVVLHMVXBZDVIY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.63, ALogP 4.76, HBA 6, HBD 1, PSA 81.22, QED 0.38
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1C
InChIKey: VQPPNNIZLUAHRJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 474.63, ALogP 4.76, HBA 6, HBD 1, PSA 81.22, QED 0.38
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)c(F)c1
InChIKey: AWTZZGULCLAXKO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.62, ALogP 4.9, HBA 6, HBD 1, PSA 81.22, QED 0.36
Compound (SMILES): CCc1ccc(C(=O)N(CCCN)C(CC)c2nc3ccsc3c(=O)n2Cc2ccccc2)cc1
InChIKey: JYBSUQNLHZSDOL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.66, ALogP 5.01, HBA 6, HBD 1, PSA 81.22, QED 0.34
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C(C)C)cc1
InChIKey: OSFWTSQMFSKNRE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 502.68, ALogP 5.57, HBA 6, HBD 1, PSA 81.22, QED 0.31
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(OC)cc1
InChIKey: BGZZDTDZGABGIV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.63, ALogP 4.46, HBA 7, HBD 1, PSA 90.45, QED 0.35
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1
InChIKey: MNPONNYJYUEWRH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.59, ALogP 4.59, HBA 6, HBD 1, PSA 81.22, QED 0.38
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C#N)cc1
InChIKey: XNKSSPKHWHKJKQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 485.61, ALogP 4.32, HBA 7, HBD 1, PSA 105.01, QED 0.38
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C(=O)OC)cc1
InChIKey: AFUHDBSNWZJPLJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 518.64, ALogP 4.24, HBA 8, HBD 1, PSA 107.52, QED 0.31
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccco1
InChIKey: QWORNXBUCBIEJA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.56, ALogP 4.04, HBA 7, HBD 1, PSA 94.36, QED 0.42
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccno1
InChIKey: JRBPBSBZQVUFNQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 451.55, ALogP 3.44, HBA 8, HBD 1, PSA 107.25, QED 0.42
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1sccc1C
InChIKey: QVLDJIURFYQAEX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 480.66, ALogP 4.82, HBA 7, HBD 1, PSA 81.22, QED 0.37
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)nc1
InChIKey: OOWQQEPOSBRZSW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 475.62, ALogP 4.15, HBA 7, HBD 1, PSA 94.11, QED 0.39
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)C1COc2ccccc2O1
InChIKey: FXIRPBZAEDIOMO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 518.64, ALogP 3.97, HBA 8, HBD 1, PSA 99.68, QED 0.36
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1cc2ccccc2s1
InChIKey: OKMHEUYUSKEUTD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 516.69, ALogP 5.66, HBA 7, HBD 1, PSA 81.22, QED 0.27
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc2nccnc2c1
InChIKey: SHLGZOAUBKIVCD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 512.64, ALogP 4.39, HBA 8, HBD 1, PSA 107, QED 0.31
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc2ccccc2c1
InChIKey: GQFFESFGERZVLE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 510.66, ALogP 5.6, HBA 6, HBD 1, PSA 81.22, QED 0.28
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc2c(c1)OCO2
InChIKey: PVOOZLNTUSMLCB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.61, ALogP 4.18, HBA 8, HBD 1, PSA 99.68, QED 0.37
Compound (SMILES): CCC(c1nc2ccoc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: FKLCYYODCNYXKB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.56, ALogP 4.29, HBA 6, HBD 1, PSA 94.36, QED 0.4
Compound (SMILES): CCC(c1nc2ccn(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: NDKLWLWCAWTABU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.61, ALogP 4.03, HBA 6, HBD 1, PSA 86.15, QED 0.4