lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
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 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 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: 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 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: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat renal 11beta-HSD2 in rat liver assessed as inhibition of cortisone production
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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: 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 346.35, 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: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Binding affinity towards human HCAR2 in an in vitro assay with cellular components measured by scintillation proximity assay
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): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of tetrodotoxin-sensitive Na+ channel by patch-clamp electrophysiology
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRMS
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(Nc2cccc(F)c2)n1
InChIKey: DTMZXHDQZQLTHA-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 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
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 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 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/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
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): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 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: 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 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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D,V654A) 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of tetrodotoxin-sensitive Na+ channel at -50 mV membrane holding potential by patch-clamp electrophysiology
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIKey: DTMZXHDQZQLTHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
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: 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 = 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: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRMS
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 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 > 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: 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 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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET 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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R 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): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
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 insect cells using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 7.67 nM (pChEMBL 8.119999885559082)
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: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
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: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
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: 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 = 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: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
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): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 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: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET(M1250T) 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: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A 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): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
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), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
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: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
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: 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): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
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): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 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: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG 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 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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET(Y1235D) 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 180 nM (pChEMBL 6.75)
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 soluble MAO-B assessed as thermal shift after 20 mins by SYPRO orange staining-based fluorescence assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
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 TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 1000 nM (pChEMBL 6)
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: 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 = 199.53 nM (pChEMBL 6.699999809265137)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
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): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-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 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: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Binding constant for PHKG2 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: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Binding affinity to human recombinant microsomal MAO-B by ITC
Measurement: Kd = 187.2 nM (pChEMBL 6.730000019073486)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
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: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACK1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
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: 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 = 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: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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 STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Binding constant for LKB1 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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
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 recombinant soluble MAO-B expressed in Pichia pastoris incubated for 30 mins prior to substrate addition measured after 60 mins by MAO-Glo assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
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: 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 > 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: 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 = 50.12 nM (pChEMBL 7.300000190734863)
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: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
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): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
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: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Binding affinity to recombinant human PKCeta in after 2 hrs by microequilibrium dialysis assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Binding constant for TIE2 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: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards human GIPR 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 microsomal MAO-B expressed in Pichia pastoris incubated for 30 mins prior to substrate addition measured after 60 mins by MAO-Glo assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
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 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 = 79.43 nM (pChEMBL 7.099999904632568)
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: 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 = 15.85 nM (pChEMBL 7.800000190734863)
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: 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 = 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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay 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: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Binding constant for IGF1R 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: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
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 MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: 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 = 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: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
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: 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 = 1.585 nM (pChEMBL 8.800000190734863)
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: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
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: 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 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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 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): 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 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
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: Mitogen-activated protein kinase kinase kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZN16
Assay: Binding constant for MAP3K15 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: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 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 benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
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: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
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: 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 > 3981.07 nM (pChEMBL 5.400000095367432)
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: 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): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
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: 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 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: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 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: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46