lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding constant for GAK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells co-transfected with BSEP plasmid assessed as receptor transactivation after 24 hrs by BSEP-luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity was evaluated in guinea pig ileum (GPI) preparations at Opioid receptor mu 1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Ability to displace 1 nM [3H]pCCK-8 from rat Cholecystokinin type B receptor stably expressing in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1143.29
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(D816V) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells assessed as transcriptional activity by measuring fluorescence intensity by luciferase reporter assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity was evaluated in guinea pig ileum (GPI) preparations at Opioid receptor delta 1
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor in CHO-K1 cells using [125I]-Bolton-Hunter CCK-8 as radioligand
Measurement: IC50 = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1143.29
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D,T670I) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1143.29
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D,V654A) kinase domain
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR in human HepG2 cells incubated for 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1143.29
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D) kinase domain
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1143.29
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding constant for ALK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from FABP1 (unknown origin) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor
Measurement: EC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex membranes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1143.29
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Binding constant for AMPK-alpha1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist potency using GTP-gamma [35S]- binding assay for mu-opioid receptor
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Antagonist activity at CCK1 receptor expressed in HEK 293 cells assessed as accumulation of [3H]inositol phosphates by PI assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1143.29
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Binding constant for AMPK-alpha2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against opioid receptor delta in rats by displacing [3H]DPDPE
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Antagonist activity at CCK1 receptor expressed in HEK 293 cells assessed as accumulation of [3H]inositol phosphates by PI assay
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1143.29
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Binding constant for DDR1 kinase domain
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor assessed as increase in calcium level in CHO cells by aequorin luminescence based calcium assay
Measurement: EC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Antagonist activity at CCK2 receptor expressed in HEK293 cells assessed as accumulation of [3H]inositol phosphates by PI assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1143.29
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding constant for DDR2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membrane
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Antagonist activity at CCK2 receptor expressed in HEK293 cells assessed as accumulation of [3H]inositol phosphates by PI assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1143.29
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Myotonin-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09013
Assay: Binding constant for DMPK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Binding constant for ACVRL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Binding constant for ADCK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding constant for AKT1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-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 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Binding constant for AKT3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR 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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Binding constant for LATS1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Binding constant for LATS2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACVR1
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding constant for LCK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding constant for LOK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Binding constant for LTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRA
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Binding constant for LYN kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6R4
Assay: Binding constant for MAP3K4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Binding constant for MAP3K5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Binding constant for PAK6 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P286
Assay: Binding constant for PAK7/PAK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist 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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Binding constant for PCTK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-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 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DT37
Assay: Binding constant for DMPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding constant for DRAK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56