lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: HCVIUTOAKUKQLC-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 400.48, ALogP 4.3, HBA 6, HBD 1, PSA 63.42, QED 0.52
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)ccc21
InChIKey: FWBOEFCUNSPGBD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.5, ALogP 6.43, HBA 3, HBD 2, PSA 71.33, QED 0.33
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): CCOC(=O)c1c(N)ssc1=S
InChIKey: AJKJMMOOZCTJMG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 221.33, ALogP 2.3, HBA 6, HBD 1, PSA 52.32, QED 0.47
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: HCVIUTOAKUKQLC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.48, ALogP 4.3, HBA 6, HBD 1, PSA 63.42, QED 0.52
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): CCOC(=O)c1c(N)ssc1=S
InChIKey: AJKJMMOOZCTJMG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 221.33, ALogP 2.3, HBA 6, HBD 1, PSA 52.32, QED 0.47
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): CCOC(=O)c1c(N)ssc1=S
InChIKey: AJKJMMOOZCTJMG-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  95500 nM (pChEMBL 4.019999980926514)
Descriptors: MW 221.33, ALogP 2.3, HBA 6, HBD 1, PSA 52.32, QED 0.47
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): CCOC(=O)c1c(N)ssc1=S
InChIKey: AJKJMMOOZCTJMG-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  3814.56 nM (pChEMBL 5.419000148773193)
Descriptors: MW 221.33, ALogP 2.3, HBA 6, HBD 1, PSA 52.32, QED 0.47
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8917 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) V804 mutant
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in pig LLCPK cells after 1 hr
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using poly[Glu:Tyr] (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-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 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at human NET expressed in pig LLCPK cells after 1 hr
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6/RET (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 180.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in pig LLCPK cells after 1 hr
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human wild type BCR-ABL expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D,T670I) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human BCR-ABL T315I mutant expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D,V654A) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat hippocampus after 2 hrs by liquid scintillation counting
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
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 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET kinase domain
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET(M1250T) kinase domain
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Displacement of [3H]-citalopram from SERT in mouse cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EPHA2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET(Y1235D) kinase domain
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Displacement of [3H]nisoxetine from NET in mouse brain
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-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 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Binding constant for PHKG2 kinase domain
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Displacement of [3H]WIN-35428 from DAT in mouse brain
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
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 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Binding constant for LKB1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-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 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Binding constant for TIE2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCG
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-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 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Binding constant for IGF1R kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-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 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Mitogen-activated protein kinase kinase kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZN16
Assay: Binding constant for MAP3K15 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46