lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Cyclin-dependent kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q40
Assay: Binding constant for PFTAIRE2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Rhodopsin kinase GRK7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTQ7
Assay: Binding constant for GRK7 kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Binding constant for HIPK4 kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Binding constant for MEK5 kinase domain
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Binding constant for MKK7 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Casein kinase I isoform alpha-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N752
Assay: Binding constant for CSNK1A1L kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Binding constant for TAK1 kinase domain
Measurement: Kd = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding constant for MAP4K4 kinase domain
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Serine/threonine-protein kinase Nek11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG66
Assay: Binding constant for NEK11 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Binding constant for HIPK1 kinase domain
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Binding constant for FYN kinase domain
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Serine/threonine-protein kinase NIM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IY84
Assay: Binding constant for NIM1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding constant for FAK kinase domain
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding constant for CAMK2A kinase domain
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Binding constant for CAMK2G kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding constant for PYK2 kinase domain
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Binding constant for SIK kinase domain
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Serine/threonine-protein kinase 32C (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UX6
Assay: Binding constant for YANK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Ankyrin repeat and protein kinase domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFD2
Assay: Binding constant for ANKK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Binding constant for RPS6KA5(Kin.Dom.1-N-terminal) kinase domain
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
Assay: Binding constant for EPHA5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Myosin light chain kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q32MK0
Assay: Binding constant for MLCK kinase domain
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding constant for PKMYT1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: G protein-coupled receptor kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32298
Assay: Binding constant for GRK4 kinase domain
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding constant for LRRK2 kinase domain
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding constant for LRRK2(G2019S) kinase domain
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Serine/threonine-protein kinase Nek5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P3R8
Assay: Binding constant for NEK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Binding constant for LTK kinase domain
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding constant for ZAP70 kinase domain
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Binding constant for PKN1 kinase domain
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Wee1-like protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C1S8
Assay: Binding constant for WEE2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Uncharacterized serine/threonine-protein kinase SBK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C264
Assay: Binding constant for SgK110 kinase domain
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Dual serine/threonine and tyrosine protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XUX3
Assay: Binding constant for RIPK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: Binding constant for PFCDPK1(P.falciparum) kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Cyclin-dependent kinase 2 homolog (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: P61075
Assay: Binding constant for PFPK5(P.falciparum) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): c1ccc(COc2cncc(N3C[C@H]4CNC[C@H]4C3)c2)cc1
InChIKey: GYDLRVPDXNYOOH-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 295.39, ALogP 2.32, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): CC(C)Oc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)/C=C/C(=O)O
InChIKey: OYALULUKAWLEFE-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 247.34, ALogP 1.52, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ncc(N2C[C@H]3CNC[C@H]3C2)cc1N1CCOCC1
InChIKey: TUWUBUQGFLRRTH-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 274.37, ALogP 0.57, HBA 5, HBD 1, PSA 40.63, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)cc1
InChIKey: YLXVCKPALXOVRF-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): CN1C[C@@H]2CN(c3cncc(-c4ccccc4)c3)C[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIKey: VVHACNPTYPROIF-OVGDKJIOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 279.39, ALogP 2.75, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): C[N+]1(C)C[C@H]2CN(c3ccc(Cl)nc3)C[C@H]2C1.[I-]
InChIKey: BJIQILLXAFKVGI-NJJJQDLFSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 252.77, ALogP 1.88, HBA 2, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(N2C[C@H]3CNC[C@H]3C2)nc1
InChIKey: KJPXDQQJFAECJA-JMVWIVNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: SQWPGESDJHLLBD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 233.3, ALogP 2, HBA 5, HBD 2, PSA 68.01, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.c1cc(N2C[C@H]3CNC[C@H]3C2)ccn1
InChIKey: YXZVOAUUFJHHQB-JMVWIVNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.[Cl-]
InChIKey: MHXYWXHKLBMJKL-QBYKQQEBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-DNQXCXABSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): [Cl-].c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: LUXPUVKJHVUJAV-UHFFFAOYSA-M
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14 (unknown origin) by FRET assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 320.32, ALogP 2.81, HBA 4, HBD 0, PSA 40.8, QED 0.6
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: PCMOPVSFMUOUFR-OAQYLSRUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyltransferase in PSN-1 cells at 10 pM
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.45, ALogP 2.8, HBA 6, HBD 1, PSA 83.18, QED 0.63
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)CN1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: PCMOPVSFMUOUFR-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase in H-ras-transformed Rat cells by radiotracer assay (CRAFTI)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.45, ALogP 2.8, HBA 6, HBD 1, PSA 83.18, QED 0.63
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccccc2)C1
InChIKey: OKPJEOSIUJHZFG-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 280.37, ALogP 2.47, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1
InChIKey: SAIIUQKGOHHUHH-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 298.36, ALogP 2.61, HBA 3, HBD 0, PSA 25.24, QED 0.85
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2cccnc2)C1
InChIKey: AWNPXOVHOPWQFP-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 281.36, ALogP 1.86, HBA 4, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccncc2)C1
InChIKey: ZURWTQIFMLYQTH-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 281.36, ALogP 1.86, HBA 4, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): CN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O
InChIKey: WLEUBRYSZJGDFY-SANMLTNESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 463.54, ALogP 4.34, HBA 6, HBD 0, PSA 74.39, QED 0.39
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccccc2)C1
InChIKey: DZMYQTJLGDPNDM-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 294.4, ALogP 2.51, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccc(F)cc2)C1
InChIKey: YHUHIHBDSCJIJB-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.39, ALogP 2.65, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): Cc1ccc(CCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChIKey: MPGICGJFRLAHCN-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 308.43, ALogP 2.82, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccccn2)C1
InChIKey: MZNMBSTVKXFARX-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 295.39, ALogP 1.91, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccncc2)C1
InChIKey: BZYJNEHXZPMFKX-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 295.39, ALogP 1.91, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: DFXJFEAHWLUMQK-DHIUTWEWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyltransferase in PSN-1 cells at 10 pM
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 425.49, ALogP 3.29, HBA 6, HBD 1, PSA 83.18, QED 0.6
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCc2ccccc2)C1
InChIKey: DUOFXVIBBHREMX-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 308.42, ALogP 2.9, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCc2ccc(F)cc2)C1
InChIKey: CUPLVGMPOUXCKN-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.42, ALogP 3.04, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): Cc1ccc(CCCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChIKey: FRCAAXGFPONZPT-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 322.45, ALogP 3.21, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCc2cccnc2)C1
InChIKey: ACPMHGTYVSOREV-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 309.41, ALogP 2.3, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCCc2ccccc2)C1
InChIKey: RGGAGOSFRSBJOB-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.45, ALogP 3.29, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-BJKOFHAPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCCc2ccc(F)cc2)C1
InChIKey: UTSFKEFFICOBCY-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.44, ALogP 3.43, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1
InChIKey: ILMNUQFYIARLST-GOEBONIOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 308.38, ALogP 2.15, HBA 4, HBD 0, PSA 42.31, QED 0.82
Compound (SMILES): O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
InChIKey: OYDHYNPQPQRMCX-DZGCQCFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 326.37, ALogP 2.29, HBA 4, HBD 0, PSA 42.31, QED 0.81
Compound (SMILES): O=C(CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1
InChIKey: NEDQYJFRGKHUBM-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 322.41, ALogP 2.54, HBA 4, HBD 0, PSA 42.31, QED 0.81
Compound (SMILES): O=C(CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
InChIKey: AHYIHKOHMXQFAV-GOEBONIOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 340.4, ALogP 2.68, HBA 4, HBD 0, PSA 42.31, QED 0.8
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCO3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: OBKQMZCTGOCMFK-FGZHOGPDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 441.49, ALogP 3.12, HBA 7, HBD 1, PSA 92.41, QED 0.58
Compound (SMILES): O=C(CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1
InChIKey: MPPCNSREORBXQU-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 336.43, ALogP 2.93, HBA 4, HBD 0, PSA 42.31, QED 0.79
Compound (SMILES): O=C(CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
InChIKey: NMIDWQFQCDTCMT-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 354.42, ALogP 3.07, HBA 4, HBD 0, PSA 42.31, QED 0.78
Compound (SMILES): NC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: MRVHCCZFXHOQOT-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 247.3, ALogP -0.25, HBA 4, HBD 1, PSA 68.33, QED 0.78
Compound (SMILES): NC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: UVIFFDSUQKBWQX-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 261.32, ALogP 0.14, HBA 4, HBD 1, PSA 68.33, QED 0.84
Compound (SMILES): NS(=O)(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: PMXGBTXKWGGXHH-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 297.38, ALogP -0.44, HBA 5, HBD 1, PSA 85.4, QED 0.82
Compound (SMILES): CC(=O)CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: AJBYZNVVKADIDA-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 0, PSA 42.31, QED 0.84