lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Binding constant for STK16 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 26089.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): Cc1cccc2c1C(=O)NC1CNCCN21
InChIKey: RGCZEETYNQZRTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 2076 nM (pChEMBL 5.679999828338623)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
InChIKey: PDAYUJSOJIMKIS-SNAWJCMRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 3.63, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PRKCD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Binding constant for PCTK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): Cc1cccc2c1C(=O)NC1CNCCN21
InChIKey: RGCZEETYNQZRTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of PRKG1
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding constant for DDR2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Binding constant for ACVRL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of PTK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding constant for BTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding constant for CDK4-cyclinD1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by LCMS/MS assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding constant for CDK4-cyclinD3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding constant for FGFR3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding constant for FGFR3(G697C) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Binding constant for INSR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding constant for JAK3(JH1domain-catalytic) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity towards human DRD5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards human TACR2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(A829P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(D816H) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(D816V) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards human TACR2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(L576P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 14895.8 nM (pChEMBL 4.829999923706055)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64