lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
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 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-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 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-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 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK6
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92499
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 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: ATP-dependent RNA helicase DDX42 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86XP3
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 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-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 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-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 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-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 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
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 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Probable ATP-dependent RNA helicase DDX6 (SINGLE PROTEIN), Homo sapiens
UniProt: P26196
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 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-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 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-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 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Probable ATP-dependent RNA helicase DDX6 (SINGLE PROTEIN), Homo sapiens
UniProt: P26196
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 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
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 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-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 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ITK
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22D
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
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 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: ATP-dependent RNA helicase DHX30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L2E3
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 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-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 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-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 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MKNK2
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-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 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DHX30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L2E3
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 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: DnaJ homolog subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31689
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 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: DnaJ homolog subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31689
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 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
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 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-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 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-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 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
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 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
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 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-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 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
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 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
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 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-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 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA4
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK4
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
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 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): CC1CCN(Cc2ccc(-c3ccc(CN4CCC(C)CC4)cc3)cc2)CC1
InChIKey: TUYOWRFISVMVGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.59, ALogP 5.82, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5cnccc5C(F)(F)F)ccc4c3=O)cn2)C1
InChIKey: RYGNGVJAAJRDMC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.49, ALogP 5.08, HBA 6, HBD 0, PSA 62.47, QED 0.41
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(Oc5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: LNUNJEQAQIMUJF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 461.95, ALogP 5.44, HBA 6, HBD 0, PSA 58.81, QED 0.39
Compound (SMILES): Cc1cccc(C)c1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)OC2O)CCCCC1
InChIKey: MXZKDHBBWMNOME-PIVQAISJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 417.46, ALogP 0.77, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): COc1cccc(OC)c1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)OC2O)CCCCC1
InChIKey: WUQPWSWGFKLLRA-RSXQAXDFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 449.46, ALogP 0.17, HBA 8, HBD 4, PSA 152.29, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)NCc1ccc(-c2n[nH]c3c2Cc2ccc(CN4CCN(C)CC4)cc2-3)s1
InChIKey: IKKIBNZCYWKUSQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)c(C)c3)oc2C)c1)C(=O)O
InChIKey: MMOLYSUHEKSQBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.48, ALogP 5.13, HBA 5, HBD 1, PSA 77.49, QED 0.41
Compound (SMILES): COC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O
InChIKey: ZYZXCPVWUZRARY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.44, ALogP 4.3, HBA 5, HBD 1, PSA 77.49, QED 0.51
Compound (SMILES): COC(=O)C(CCCc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: VSXXYEHCIYWRSX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP38
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 435.5, ALogP 2.8, HBA 6, HBD 2, PSA 119, QED 0.33
Compound (SMILES): CC1CC(C)CN(Cc2ccc(-c3ccc(CN4CC(C)CC(C)C4)cc3)cc2)C1
InChIKey: LJPGMCFDZQFOND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.64, ALogP 6.31, HBA 2, HBD 0, PSA 6.48, QED 0.58
Compound (SMILES): CN(Cc1ccc(-c2ccc(CN(C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIKey: QDVWETVNLSAZBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 404.64, ALogP 6.88, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): Cc1ccc(Oc2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)cc1
InChIKey: UUDYITTYWHKWMB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.53, ALogP 5.1, HBA 6, HBD 0, PSA 58.81, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)Cc3ccccc3C2)c1
InChIKey: ANJPMLZLVMHSRM-DIMJTDRSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 437.45, ALogP 0.29, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)Cc3ccccc3C2)C(O)O1
InChIKey: RYTHJGWSBNDVTE-AJZOCDQUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.49, ALogP 1.14, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): CCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIKey: HRBWKDYKVIIJTC-MGUUAAOPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 631.94
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(/C=C\CO)c1=O
InChIKey: QOUIYVYOOWHXCY-RMQDRNSNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 645.92
Compound (SMILES): CCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: SNELYVVCHDOVFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.31
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(CC(OC(C)C)C(=O)O)ccc21
InChIKey: PABWXIBCXIQVPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: DDDGNCKKEZVOKH-XDSPWSPCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 603.89
Compound (SMILES): Cc1cc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)ccc1Cl
InChIKey: YIGYYHXUDRNDMA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 459.98, ALogP 5.62, HBA 5, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): c1cc(-c2ccc(CN3CCOCC3)cc2)ccc1CN1CCOCC1
InChIKey: PWCUKEUQZRNKBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 352.48, ALogP 3.02, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc(-c3coc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: WUOVBRPWEZTIPN-NRFANRHFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 445.95, ALogP 5.32, HBA 5, HBD 0, PSA 49.58, QED 0.43
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(Br)cc5)s4)c2C3)CC1
InChIKey: VJRMARZDCXLFER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 591.58, ALogP 5.88, HBA 5, HBD 2, PSA 67.5, QED 0.26
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: TWDSSLGDUOHXCF-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 566.56, ALogP 7.53, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc2c(=O)c(-c3ccc(N4CCC(N(C)C)C4)nc3)coc2c1
InChIKey: LJMOIBPUAGWTOI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.98, ALogP 5.62, HBA 5, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)c(C)c1
InChIKey: IWTJRMXHBXEEPY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 455.56, ALogP 4.98, HBA 6, HBD 0, PSA 58.81, QED 0.42
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCC2)c1
InChIKey: JPVRYWZMWFTQIB-SFVWDYPZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 391.38, ALogP -0.62, HBA 7, HBD 4, PSA 143.06, QED 0.3
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(Oc5ccc6c(c5)CCO6)ccc4c3=O)cn2)C1
InChIKey: QYECWQPAADDKLU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.54, ALogP 4.72, HBA 7, HBD 0, PSA 68.04, QED 0.42
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCCC2)C(O)O1
InChIKey: GFJVEQNTNYTSIH-UCFFOFKASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.44, ALogP 0.91, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)CC(C)C)c1
InChIKey: CODNFAROPXKNHK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 568.79, ALogP 6.46, HBA 5, HBD 2, PSA 67.5, QED 0.23
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN)c1=O
InChIKey: GPEIGMRODCSUDE-MGUUAAOPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 646.96
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(Cl)cc5)s4)c2C3)CC1
InChIKey: QWGVEQIQNCTOIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 547.13, ALogP 5.77, HBA 5, HBD 2, PSA 67.5, QED 0.28
Compound (SMILES): CC(C)/N=C(\N)c1c(O)nsc1Nc1ccc(I)cc1
InChIKey: BKIHVXHHEBYWDJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 8321 nM (pChEMBL 5.079999923706055)
Descriptors: MW 402.26, ALogP 3.31, HBA 5, HBD 3, PSA 83.53, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)c(OC)c1
InChIKey: GKPJZNHYWYKZSB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.56, ALogP 4.68, HBA 7, HBD 0, PSA 68.04, QED 0.4
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc6c(c5)OCO6)ccc4c3=O)cn2)C1
InChIKey: ZEWPNRKJURASKK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 455.51, ALogP 4.39, HBA 7, HBD 0, PSA 68.04, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)OC2O)CCC1
InChIKey: ZSOPKWJQJKUHFH-SFVWDYPZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 375.38, ALogP -0.32, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCCC2)C(O)O1
InChIKey: AIDVSFZLQDBHOF-UCFFOFKASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.44, ALogP 0.91, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCCCC2)c1
InChIKey: WWJJTCYWVNPFIZ-MBIQTGHCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 419.43, ALogP 0.16, HBA 7, HBD 4, PSA 143.06, QED 0.3
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O
InChIKey: SOUNJDHGUGDNBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.49, QED 0.46
Compound (SMILES): CCOC(Cc1cccc2c1ccn2Cc1nc(-c2ccccc2)oc1C)C(=O)O
InChIKey: KOXPFQLGGZYKBZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.49, QED 0.46
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN(CC(=O)O)CC(=O)O)c1=O
InChIKey: WLCBZHKPTZCPQZ-QEHAGZCJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 763.03
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)cc3)oc2C)c1)C(=O)O
InChIKey: VKXXMTBEMZTIPR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 422.46, ALogP 4.82, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): O=C1CCN2c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3C=C(c3c(Cl)cccc3Cl)N12
InChIKey: GZZUDLULILLTCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of human recombinant Hck in presence of 10 mM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 509.4, ALogP 4.83, HBA 7, HBD 1, PSA 73.83, QED 0.54
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(C5=CCC6OCCOC6C5)ccc4c3=O)cn2)C1
InChIKey: MXYLYLDLHACXFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.57, ALogP 3.96, HBA 7, HBD 0, PSA 68.04, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCC2)c1
InChIKey: QNNFJVOWDROYGA-SFVWDYPZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.38, ALogP -0.32, HBA 6, HBD 4, PSA 133.83, QED 0.32