lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCNC(=O)C(C1CC1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: MCZHSIJVGPJFGG-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  6581 nM (pChEMBL 5.182000160217285)
Descriptors: MW 379.46, ALogP 3.91, HBA 5, HBD 1, PSA 77.13, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c(Br)c1
InChIKey: OZROKLFCUCPIDG-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35864 nM (pChEMBL 4.445000171661377)
Descriptors: MW 396.29, ALogP 3.05, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1.Cl
InChIKey: WRQNOIHUVTYFHR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 463.54, ALogP 4.93, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: OCPWFIMKMJGPPL-BVAGGSTKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6980 nM (pChEMBL 5.156000137329102)
Descriptors: MW 403.52, ALogP 4.88, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: UJRZNOKABKPMIK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 343.39, ALogP 4.95, HBA 4, HBD 0, PSA 58.74, QED 0.5
Compound (SMILES): Cc1cccc(N2N=C(c3ccccc3)CC2c2ccccc2)c1
InChIKey: FZAOGPRRUCGUHW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.42, ALogP 5.35, HBA 2, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): O=C1C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: YSZRDGCESQUOBE-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  12200 nM (pChEMBL 4.914000034332275)
Descriptors: MW 595.7, ALogP 5.35, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: OUZXXYMSNMFAGF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  5820 nM (pChEMBL 5.235000133514404)
Descriptors: MW 477.54, ALogP 5.16, HBA 5, HBD 0, PSA 53.74, QED 0.36
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1
InChIKey: XXSFXQLMBCXBAH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.43, ALogP 4.52, HBA 5, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): O=C(c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCOCC1
InChIKey: HMOQVQBDXOXKPH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.52, ALogP 4.56, HBA 6, HBD 0, PSA 55.32, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: KQEBHALXNYQPPM-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  2044 nM (pChEMBL 5.690000057220459)
Descriptors: MW 451.53, ALogP 5.31, HBA 5, HBD 1, PSA 77.13, QED 0.4
Compound (SMILES): CC(C)(C)c1cc2nc(-c3ccco3)cc(N3CCN(C(=O)c4ccoc4)CC3)n2n1
InChIKey: BQRDWEOPYAAENG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 456.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 419.49, ALogP 3.84, HBA 7, HBD 0, PSA 80.02, QED 0.5
Compound (SMILES): Cc1cccc(C2CC(c3cccs3)=NN2c2nc(C)cs2)c1
InChIKey: GNVPFZITLQAOFV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.49, ALogP 5.18, HBA 5, HBD 0, PSA 28.49, QED 0.66
Compound (SMILES): CC1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1ccc(C2CCCCC2)cc1
InChIKey: CEYWGCPSNPEBDV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5240 nM (pChEMBL 5.281000137329102)
Descriptors: MW 465.58, ALogP 3.72, HBA 5, HBD 1, PSA 107.34, QED 0.72
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Affinity Biochemical interaction (Radiometric assay) EUB0000135b BRAF
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): COc1ccc(-c2c(Sc3ccccc3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2C)cc1
InChIKey: QTLYVTXPXXUENM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  2873 nM (pChEMBL 5.541999816894531)
Descriptors: MW 465.57, ALogP 7.4, HBA 5, HBD 0, PSA 32.62, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1
InChIKey: KHZOJCQBHJUJFY-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine in HEK293T cells transfected with Wnt3A-expressing vector assessed as suppression of Wnt/beta-catenin signaling after 22 hrs by Super-top flash reporter gene assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 379.46, ALogP 5.3, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)c1
InChIKey: BUVAZQXCXBXZFW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 353.43, ALogP 4.52, HBA 5, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: NRAWEDFFNPLFLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.48, ALogP 2.81, HBA 4, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: OMXGMDCWDJHQIA-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 Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.4, ALogP 4.77, HBA 4, HBD 0, PSA 34.06, QED 0.69
Compound (SMILES): O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: FMAQLVCKRZNGOZ-JVCXMKTPSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1
InChIKey: SKLXOVZCZWTTRY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 395.51, ALogP 5.51, HBA 5, HBD 1, PSA 63.59, QED 0.48
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: DWBBIMOOPOSMMP-PCFSMJPMSA-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 = 38230 nM (pChEMBL 4.420000076293945)
Descriptors: MW 617.55, ALogP 6.06, HBA 5, HBD 3, PSA 94.14, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCCCCC1
InChIKey: ZHCSIBLDPZYQBH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.53, ALogP 1.83, HBA 5, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): Fc1ccccc1C1CC(c2ccccc2)=NN1c1ccccc1
InChIKey: GWLVGNAEQKIXIC-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 Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.38, ALogP 5.18, HBA 2, HBD 0, PSA 15.6, QED 0.65
Compound (SMILES): CNc1nc(NC)c2c[nH]nc2n1
InChIKey: XUFVGWGOCUEKDA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 178.2, ALogP 0.44, HBA 5, HBD 3, PSA 78.52, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O
InChIKey: CUETXFMONOSVJA-KLQYNRQASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: PDSP Secondary Binding target: DRD4 - 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 = 908.97 nM (pChEMBL 6.039999961853027)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): CC1(C)C2CCC(CN=C(N)CSS(=O)(=O)O)C1C2
InChIKey: VOOABHIKMGRJFC-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  4290 nM (pChEMBL 5.368000030517578)
Descriptors: MW 306.45, ALogP 1.95, HBA 4, HBD 2, PSA 92.75, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)Cc3ccc(Br)cc3)c2)cc1
InChIKey: YIIDCRGVDLYACC-PQRBOASESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 493.36, ALogP 4.77, HBA 5, HBD 1, PSA 76.99, QED 0.16
Compound (SMILES): COc1ccc(Cc2c(-c3ccc(OC)c(OC)c3)nc3c(C)cc(Br)cn23)c(C)c1
InChIKey: PYAMCZGQUSWCBA-UHFFFAOYSA-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 = 15480 nM (pChEMBL 4.809999942779541)
Descriptors: MW 481.39, ALogP 6, HBA 5, HBD 0, PSA 44.99, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c(Br)c1
InChIKey: OZROKLFCUCPIDG-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  8092 nM (pChEMBL 5.0920000076293945)
Descriptors: MW 396.29, ALogP 3.05, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: OCPWFIMKMJGPPL-BVAGGSTKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.52, ALogP 4.88, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: UJRZNOKABKPMIK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.39, ALogP 4.95, HBA 4, HBD 0, PSA 58.74, QED 0.5
Compound (SMILES): Cc1cccc(N2N=C(c3ccccc3)CC2c2ccccc2)c1
InChIKey: FZAOGPRRUCGUHW-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 Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.42, ALogP 5.35, HBA 2, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1
InChIKey: XXSFXQLMBCXBAH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 353.43, ALogP 4.52, HBA 5, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): O=C(c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCOCC1
InChIKey: HMOQVQBDXOXKPH-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 Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.52, ALogP 4.56, HBA 6, HBD 0, PSA 55.32, QED 0.5
Compound (SMILES): Cc1cccc(C2CC(c3cccs3)=NN2c2nc(C)cs2)c1
InChIKey: GNVPFZITLQAOFV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.49, ALogP 5.18, HBA 5, HBD 0, PSA 28.49, QED 0.66
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Affinity Phenotypic Cellular interaction: (ELISA (phosphorylation of ERK in Malme-3M cells)) EUB0000135b BRAF
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): COc1ccc(-c2c(Sc3ccccc3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2C)cc1
InChIKey: QTLYVTXPXXUENM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  2051 nM (pChEMBL 5.688000202178955)
Descriptors: MW 465.57, ALogP 7.4, HBA 5, HBD 0, PSA 32.62, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1
InChIKey: KHZOJCQBHJUJFY-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Wnt-Luc Reporter Assay: Human embryonic kidney 293 cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are cultured in DMEM medium (Gibco/Invitrogen, Carlsbad, Calif.) supplemented with 10% FBS (Gibco/Invitrogen, Carlsbad, Calif.), 50 unit/mL penicillin and 50 μg/mL of streptomycin (Gibco/Invitrogen, Carlsbad, Calif.) at 37° C. with 5% CO2 in air atmosphere. 293 cells in a 10 cm dish are co-transfected with 8 μg of STF-reporter plasmid containing a luciferase gene driven by Wnt-responsive elements and 2 μg of pcDNA3.1-Neo (Gibco/Invitrogen, Carlsbad, Calif.) with 30 μL of FuGENE6 (Roche Diagnostics, Indianapolis, Ind.) following the manufacturer's protocol. Stable cell lines (293 Wnt-Luc) were selected with 400 μg/mL of G418 (Gibco/Invitrogen, Carlsbad, Calif.). The 293 Wnt-Luc cells and L-cell Wnt3a cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are trypsinized and co-cultured into a 384-well plate with DMEM medium supplemented with 2% FBS, and treated with different concentrations of a compound of the invention. After 24 hours, the firefly luciferase activities are assayed with the Bright-Glo Luciferase Assay System (Promega, Madison, Wis.). The IC50 is measured when the effect of the compound reduces the luminescence signal by 50%.
Measurement: IC50 < 0.11 nM (pChEMBL 9.958999633789062)
Descriptors: MW 379.46, ALogP 5.3, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)c1
InChIKey: BUVAZQXCXBXZFW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.43, ALogP 4.52, HBA 5, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: FMAQLVCKRZNGOZ-JVCXMKTPSA-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 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCCCCC1
InChIKey: ZHCSIBLDPZYQBH-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to His6/FLAG-tagged TEV fused ATAD2 bromodomain (950 to 1148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.53, ALogP 1.83, HBA 5, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O
InChIKey: CUETXFMONOSVJA-KLQYNRQASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PDSP Secondary Binding target: HTR1A - 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 = 1471.97 nM (pChEMBL 5.829999923706055)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: UJRZNOKABKPMIK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. Confirmatory FRET assay using full length substrates for Botulinum neurotoxin light chain A protease, with Powder Set01. (Class of assay: confirmatory) 
Measurement: EC50  1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 343.39, ALogP 4.95, HBA 4, HBD 0, PSA 58.74, QED 0.5
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Affinity Phenotypic Cellular interaction: (ELISA (phosphorylation of MEK1 in A375 cancer cell line, BRAF V600E)) EUB0000135b BRAF
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: FMAQLVCKRZNGOZ-JVCXMKTPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O
InChIKey: CUETXFMONOSVJA-KLQYNRQASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: PDSP Secondary Binding target: HTR1B - 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 = 22.87 nM (pChEMBL 7.639999866485596)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Affinity Phenotypic Cellular interaction: (ELISA (phosphorylation of MEK1 in Colo205 cancer cell line, BRAF V600E)) EUB0000135b BRAF
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: FMAQLVCKRZNGOZ-JVCXMKTPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O
InChIKey: CUETXFMONOSVJA-KLQYNRQASA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PDSP Secondary Binding target: HTR1E - 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 = 310.74 nM (pChEMBL 6.510000228881836)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Affinity Biochemical interaction: (Radiometric assay) EUB0000135b BRAF
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: FMAQLVCKRZNGOZ-JVCXMKTPSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O
InChIKey: CUETXFMONOSVJA-KLQYNRQASA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: PDSP Secondary Binding target: HTR7 - 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 = 36.05 nM (pChEMBL 7.440000057220459)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Selectivity interaction (Kinome Scan (DiscoverX, competition-binding assay)) EUB0000135b RIOK2
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: FMAQLVCKRZNGOZ-JVCXMKTPSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O
InChIKey: CUETXFMONOSVJA-KLQYNRQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PDSP Secondary Binding target: OPRM1 - 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 = 186.98 nM (pChEMBL 6.730000019073486)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Selectivity interaction (KinomeScan (competition-binding assay, DiscoverX)) EUB0000135b CSNK1D
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: FMAQLVCKRZNGOZ-JVCXMKTPSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  5950 nM (pChEMBL 5.224999904632568)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O
InChIKey: CUETXFMONOSVJA-KLQYNRQASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - 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 = 3255.37 nM (pChEMBL 5.489999771118164)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Selectivity interaction (KinomeScan (competition-binding assay, DiscoverX)) EUB0000135b CSNK1E
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: FMAQLVCKRZNGOZ-JVCXMKTPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O
InChIKey: CUETXFMONOSVJA-KLQYNRQASA-N
Target: Adhesion G-protein coupled receptor F1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T601
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Selectivity interaction (KinomeScan (competition-binding assay, DiscoverX)) EUB0000135b MAPK10
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: FMAQLVCKRZNGOZ-JVCXMKTPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q56UN5
Assay: Selectivity interaction (KinomeScan (competition-binding assay, DiscoverX)) EUB0000135b MAP3K19
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=C1/C(=N\c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: FMAQLVCKRZNGOZ-JVCXMKTPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Selectivity interaction (KinomeScan (competition-binding assay, DiscoverX)) EUB0000135b SLK
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Selectivity interaction (KinomeScan (competition-binding assay, DiscoverX)) EUB0000135b STK10
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Selectivity interaction (KinomeScan (competition-binding assay, DiscoverX)) EUB0000135b MAP4K4
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIKey: ZAJXXUDARPGGOC-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 4.67, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Selectivity interaction (KinomeScan (competition-binding assay, DiscoverX)) EUB0000135b TNIK
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57