lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Myosin light chain kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q32MK0
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of GST-tagged human recombinant MALT1 extracted from Escherichia coli using Ac-LRSR-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Mus musculus
UniProt: Q60614
Assay: Displacement of [3H]PSB-603 from recombinant mouse adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding constant for full-length PDPK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(M351T)-phosphorylated kinase domain
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: RNA cytidine acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0A0
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Displacement of [3H]PSB-603 from recombinant rat adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Binding constant for full-length PFTK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(Q252H)-non phosphorylated kinase domain
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0J0
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q16816
Assay: Binding constant for full-length PHKG1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(Q252H)-phosphorylated kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 678.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 3170.3 nM (pChEMBL 5.5)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99755
Assay: Binding constant for full-length PIP5K1A
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(Y253F)-phosphorylated kinase domain
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Binding constant for RPS6KA6(Kin.Dom.1 - C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1-non phosphorylated kinase domain
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51956
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human adenosine A3 receptor
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Binding constant for RPS6KA6(Kin.Dom.2 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1-phosphorylated kinase domain
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15197
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD19
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Binding constant for SgK085 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: General transcription and DNA repair factor IIH helicase subunit XPD (SINGLE PROTEIN), Homo sapiens
UniProt: P18074
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 15910 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Binding constant for TYRO3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 = 28200.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding constant for VEGFR2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in 5-HT reuptake incubated for 30 mins by fluorescent dye uptake assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q76MJ5
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding constant for WEE1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Antagonist activity at rat cerebral cortex membrane SERT incubated for 10 mins in presence of [3H]5-HT
Measurement: IC50 = 9.45 nM (pChEMBL 8.029999732971191)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase beta subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD9
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase 32C (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UX6
Assay: Binding constant for YANK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Ferrochelatase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P22830
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 = 6905 nM (pChEMBL 5.159999847412109)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Obg-like ATPase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTK5
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Binding constant for YES kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Dynamin-like GTPase OPA1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O60313
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: O00506
Assay: Binding constant for YSK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R) kinase domain
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Binding constant for ZAK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R,T790M) kinase domain
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18