lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Binding constant for PIM3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-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 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Binding constant for CHEK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-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 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding constant for ERBB2 kinase domain
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Binding constant for RSK3(Kin.Dom.2-C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected insect cell membranes using kynuramine as substrate after 15 to 20 mins by discontinuous fluorimetric method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 20970 nM (pChEMBL 4.679999828338623)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Binding constant for RPS6KA4(Kin.Dom.1-N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected insect cell membranes using kynuramine as substrate preincubated for 30 mins followed by substrate addition measured after 15 to 20 mins by discontinuous fluorimetric method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-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 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 69260 nM (pChEMBL 4.159999847412109)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Binding constant for TNK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as decrease in H2O2 production using p-tyramine as substrate incubated for 20 mins by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 25900 nM (pChEMBL 4.586999893188477)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FES
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CPU0
Assay: Inhibition of recombinant mouse Glyoxalase-1 expressed in Escherichia coli BL21 (DE3) pLysS cells using GSH and MGO as substrate by Dixon plot
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding constant for TRKA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 223500 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-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 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Binding constant for MYLK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human recombinant N-terminal His-tagged 15-LOX2 expressed in Escherichia coli using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Binding constant for GCN2(Kin.Dom.2,S808G) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate measured for 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding constant for PAK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells preincubated for 15 min followed by addition of p-tyramine and measured after 60 min by Luminex assay
Measurement: IC50 = 28065 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-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 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q52WX2
Assay: Binding constant for SBK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by Luminex assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-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 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Binding constant for MINK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83