lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Binding constant for CSNK1G2 kinase domain
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIKey: OWBFCJROIKNMGD-BQYQJAHWSA-N
Target: Cytochrome c1, heme protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P08574
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 451.5, ALogP 2.8, HBA 8, HBD 2, PSA 120.39, QED 0.53
Compound (SMILES): COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChIKey: FWYSMLBETOMXAG-QHCPKHFHSA-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 572.56, ALogP 5.71, HBA 7, HBD 1, PSA 77.84, QED 0.38
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Selectivity interaction (Kinase panel (Enzyme activity assay)) EUB0000612a PAK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Binding constant for DAPK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.23, ALogP 0.4, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-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 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: UMP-CMP kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30085
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 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3530.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-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 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: HMEYVGGHISAPJR-IAHYZSEUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
InChIKey: PAJMKGZZBBTTOY-ZFORQUDYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.52, ALogP 3.58, HBA 4, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JH1 catalytic domain JAK1
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Binding constant for DAPK3 kinase domain
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIKey: OWBFCJROIKNMGD-BQYQJAHWSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
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 451.5, ALogP 2.8, HBA 8, HBD 2, PSA 120.39, QED 0.53
Compound (SMILES): COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChIKey: FWYSMLBETOMXAG-QHCPKHFHSA-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 572.56, ALogP 5.71, HBA 7, HBD 1, PSA 77.84, QED 0.38
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Selectivity interaction (Kinase panel (Enzyme activity assay)) EUB0000612a STK26
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Binding constant for ERN1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.23, ALogP 0.4, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-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 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
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 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-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 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
InChIKey: PAJMKGZZBBTTOY-ZFORQUDYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.52, ALogP 3.58, HBA 4, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to KIT V559D,V654A mutant
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Binding constant for ERN1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIKey: OWBFCJROIKNMGD-BQYQJAHWSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
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 451.5, ALogP 2.8, HBA 8, HBD 2, PSA 120.39, QED 0.53
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Selectivity interaction (Kinase panel (Enzyme activity assay)) EUB0000612a ABL1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Binding constant for IKK-beta kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.23, ALogP 0.4, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-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 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
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 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-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 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
InChIKey: PAJMKGZZBBTTOY-ZFORQUDYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.52, ALogP 3.58, HBA 4, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Binding affinity to LYN
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Binding constant for IKK-beta kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIKey: OWBFCJROIKNMGD-BQYQJAHWSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
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 451.5, ALogP 2.8, HBA 8, HBD 2, PSA 120.39, QED 0.53
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Selectivity interaction (Kinase panel (Enzyme activity assay)) EUB0000612a TNK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Binding constant for IRAK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-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 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
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 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Compound was evaluated for inhibition of rat Slc18a2 in an ex vivo assay measured by radioactivity method
Measurement: AC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Mitogen-activated protein kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99759
Assay: Binding affinity to MAP3K3
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MELK
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Binding constant for IRAK1 kinase domain
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIKey: OWBFCJROIKNMGD-BQYQJAHWSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
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 451.5, ALogP 2.8, HBA 8, HBD 2, PSA 120.39, QED 0.53
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Selectivity interaction (Kinase panel (Enzyme activity assay)) EUB0000612a EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Binding constant for ACVR2A kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.23, ALogP 0.4, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-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 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
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 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell free assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Binding affinity to MAP4K2
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Binding constant for ACVR2A kinase domain
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIKey: OWBFCJROIKNMGD-BQYQJAHWSA-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 451.5, ALogP 2.8, HBA 8, HBD 2, PSA 120.39, QED 0.53
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Selectivity interaction (Kinase panel (Enzyme activity assay)) EUB0000612a PTK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Binding constant for AKT2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.23, ALogP 0.4, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-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 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
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 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 23000.1 nM (pChEMBL 4.639999866485596)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-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 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to MET
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PKN2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Binding constant for AKT2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIKey: OWBFCJROIKNMGD-BQYQJAHWSA-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 451.5, ALogP 2.8, HBA 8, HBD 2, PSA 120.39, QED 0.53
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Selectivity interaction (Kinase panel (Enzyme activity assay)) EUB0000612a FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding constant for AXL kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.23, ALogP 0.4, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-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 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
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 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-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 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to MET Y1235D mutant
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding constant for AXL kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIKey: OWBFCJROIKNMGD-BQYQJAHWSA-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 451.5, ALogP 2.8, HBA 8, HBD 2, PSA 120.39, QED 0.53
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Selectivity interaction (Kinase panel (Enzyme activity assay)) EUB0000612a INSR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Binding constant for BLK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.23, ALogP 0.4, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
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 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
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 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 6362.1 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-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 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Binding affinity to MLK2
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22B
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Binding constant for BLK kinase domain
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIKey: OWBFCJROIKNMGD-BQYQJAHWSA-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 451.5, ALogP 2.8, HBA 8, HBD 2, PSA 120.39, QED 0.53
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Selectivity interaction (Kinase panel (Enzyme activity assay)) EUB0000612a JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Binding constant for BMX kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49