lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured for 1 hr by HTRF assay
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI:PS as substrate after 2 hrs in presence of [33P]ATP by liquid scintillation counting method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI:PS as substrate after 2 hrs in presence of [33P]ATP by liquid scintillation counting method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PI:PS as substrate after 2 hrs in presence of [33P]ATP by liquid scintillation counting method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PI:PS as substrate after 2 hrs in presence of [33P]ATP by liquid scintillation counting method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin)
Measurement: IC50 < 0.7 nM (pChEMBL 9.154999732971191)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 < 0.7 nM (pChEMBL 9.154999732971191)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length His-tagged p110beta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full-length His-tagged p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length His-tagged p110beta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length His-tagged p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): CC(C)[C@@H](N)C(=O)Nc1ccc2nc(SCC(=O)c3ccc4ccccc4c3)sc2c1.Cl
InChIKey: XEFPGCDKLUALRL-VZYDHVRKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 14520 nM (pChEMBL 4.840000152587891)
Descriptors: MW 449.6, ALogP 5.35, HBA 6, HBD 2, PSA 85.08, QED 0.29
Compound (SMILES): Cl.N[C@@H](C(=O)Nc1ccc2nc(SCC(=O)c3ccc4ccccc4c3)sc2c1)c1ccccc1
InChIKey: PLYJGSWYJGMWRF-VQIWEWKSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 483.62, ALogP 6.06, HBA 6, HBD 2, PSA 85.08, QED 0.22
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)n2)no1
InChIKey: MFILMPVTFCSPMR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 421.39, ALogP 2.67, HBA 8, HBD 2, PSA 127.83, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccccc4)sc3c2)cc1
InChIKey: PNGZHWIJXJLVRQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.54, ALogP 5.53, HBA 6, HBD 1, PSA 68.29, QED 0.31
Compound (SMILES): OCC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IHCROVKYMVBOKC-NWZZVCMHSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested for the inhibitory constant for mouse kidney cytidine deaminase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 284.27, ALogP -2.21, HBA 9, HBD 5, PSA 132.36, QED 0.42
Compound (SMILES): Clc1ccc2c(n1)CC1CNCC2C1
InChIKey: FEOISNNNAYEFKH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 208.69, ALogP 1.98, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): Clc1cc2c(cn1)C1CNCC(C2)C1
InChIKey: JKJZPYHBDCLWAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 208.69, ALogP 1.98, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1ccncc1
InChIKey: XAAZZZPPMNDFEH-AKGHTDQDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Reversible inhibition of human cytochrome P450 17alpha
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 351.53, ALogP 5.49, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): COc1ccc(Oc2nn(-c3ccccc3)c(=O)o2)cc1
InChIKey: JHXGRECHVPNGQK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 284.27, ALogP 2.63, HBA 6, HBD 0, PSA 66.49, QED 0.74
Compound (SMILES): O=c1oc(Oc2ccc(Cl)cc2)nn1-c1ccccc1
InChIKey: WZLTYXXEPDWJSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.69, ALogP 3.27, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): O=c1oc(Oc2ccc(F)cc2F)nn1-c1ccccc1
InChIKey: PNVIBHQNNYOMEZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 290.23, ALogP 2.9, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1cc(Br)ccc1Oc1nn(-c2ccccc2)c(=O)o1
InChIKey: HBMRBPXSDVLIGH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.17, ALogP 3.39, HBA 6, HBD 0, PSA 66.49, QED 0.71
Compound (SMILES): O=c1oc(Oc2ccccc2)nn1-c1ccc(O)cc1
InChIKey: HMRZPWCPYHQIGX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 270.24, ALogP 2.32, HBA 6, HBD 1, PSA 77.49, QED 0.79
Compound (SMILES): O=c1oc(Oc2ccccc2)nn1-c1cccc(O)c1
InChIKey: RQZKOWGCZWWFBM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 270.24, ALogP 2.32, HBA 6, HBD 1, PSA 77.49, QED 0.79
Compound (SMILES): O=c1oc(Oc2ccccc2)nn1-c1ccccc1F
InChIKey: AEBBUXFOTPGGCH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 272.24, ALogP 2.76, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): O=c1oc(Oc2ccccc2)nn1-c1ccc(F)cc1F
InChIKey: AMMPSAXZMLBOAN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 290.23, ALogP 2.9, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): O=c1oc(Oc2ccc([N+](=O)[O-])cc2)nn1-c1ccc(O)cc1
InChIKey: WTDYOQODUWRCLM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 315.24, ALogP 2.23, HBA 8, HBD 1, PSA 120.63, QED 0.58
Compound (SMILES): O=c1oc(Oc2ccc(Cl)cc2)nn1-c1ccc(O)cc1
InChIKey: LLNHLIUYJGQPAS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 304.69, ALogP 2.98, HBA 6, HBD 1, PSA 77.49, QED 0.8
Compound (SMILES): O=c1oc(Oc2ccc(Cl)cc2Cl)nn1-c1ccc(O)cc1
InChIKey: KCGPXEFTOUDVCR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 339.13, ALogP 3.63, HBA 6, HBD 1, PSA 77.49, QED 0.79
Compound (SMILES): O=c1oc(Oc2ccccc2F)nn1-c1ccc(O)cc1
InChIKey: NPTQHFYMAZOTCB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 288.23, ALogP 2.46, HBA 6, HBD 1, PSA 77.49, QED 0.8
Compound (SMILES): O=c1oc(Oc2ccc(F)cc2)nn1-c1ccc(O)cc1
InChIKey: RFLQWTIKKZAIAR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 288.23, ALogP 2.46, HBA 6, HBD 1, PSA 77.49, QED 0.8
Compound (SMILES): O=c1oc(Oc2ccc(F)cc2F)nn1-c1ccc(O)cc1
InChIKey: YFCCNGFWSYXYKD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 306.22, ALogP 2.6, HBA 6, HBD 1, PSA 77.49, QED 0.8
Compound (SMILES): O=c1oc(Oc2ccc(Cl)cc2)nn1-c1ccc(O)cc1F
InChIKey: NEIJHABNKRJMLU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 322.68, ALogP 3.12, HBA 6, HBD 1, PSA 77.49, QED 0.8
Compound (SMILES): O=c1oc(Oc2ccc(Cl)cc2)nn1-c1cccc(O)c1
InChIKey: TWCKZIVJSXDUQK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 304.69, ALogP 2.98, HBA 6, HBD 1, PSA 77.49, QED 0.8
Compound (SMILES): O=c1oc(Oc2ccc(F)cc2)nn1-c1cccc(O)c1
InChIKey: QHNFDYNBXFOJDM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 288.23, ALogP 2.46, HBA 6, HBD 1, PSA 77.49, QED 0.8
Compound (SMILES): O=c1oc(Oc2ccc(F)cc2F)nn1-c1cccc(O)c1
InChIKey: YBXQTKLSPWNQBT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 306.22, ALogP 2.6, HBA 6, HBD 1, PSA 77.49, QED 0.8
Compound (SMILES): O=c1oc(Oc2ccc(F)cc2F)nn1-c1ccc(O)c(O)c1
InChIKey: PTJXEVOEBPGYRR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 322.22, ALogP 2.31, HBA 7, HBD 2, PSA 97.72, QED 0.72
Compound (SMILES): O=c1oc(Oc2ccc(Cl)cc2)nn1-c1ccc(O)c(O)c1
InChIKey: NLWUQNVDUOHGIP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]-anandamide as substrate assessed as formation of [3H]-ethanolamine
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 320.69, ALogP 2.68, HBA 7, HBD 2, PSA 97.72, QED 0.72
Compound (SMILES): Cc1ccnc2sc(C(N)=O)c(N)c12
InChIKey: ODSPYWPOAKLFEA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 207.26, ALogP 1.29, HBA 4, HBD 2, PSA 82, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: TYKANWVCVGBBPK-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 446.39, ALogP 2.44, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): CC(C)c1nnc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)o1
InChIKey: JAGTXSICFYWLJE-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 420.48, ALogP 2.54, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CNC(=O)CC(C)(C)C)NC(=O)CCc2ccccc2)cc1
InChIKey: HWALYUOTOPZAKX-CONSDPRKSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.79, ALogP 4.4, HBA 4, HBD 4, PSA 116.4, QED 0.21
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CNC(=O)CC(C)(C)C)NC(=O)c2cc(C)on2)cc1
InChIKey: VZSRBQQJEDAXLA-BDYUSTAISA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.71, ALogP 3.38, HBA 6, HBD 4, PSA 142.43, QED 0.25
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CNC(=O)CC(C)(C)C)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: XPIZIYYVGLXORM-CONSDPRKSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.78, ALogP 4.13, HBA 5, HBD 5, PSA 149.26, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: JVOLOUHVFQIODG-ZEQRLZLVSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.64, ALogP 2.48, HBA 4, HBD 4, PSA 116.4, QED 0.36
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: IKZJHMUCWHDWIW-DQEYMECFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.72, ALogP 3.5, HBA 4, HBD 4, PSA 116.4, QED 0.33
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CN1CCCCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: WNBZBKQSQOLXGL-NSOVKSMOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.77, ALogP 2.94, HBA 5, HBD 4, PSA 119.64, QED 0.28
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: OKOXLQZVSFZDMK-VMPREFPWSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.72, ALogP 3.84, HBA 4, HBD 4, PSA 116.4, QED 0.23
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: QDGVPNUWJSFNQJ-KYJUHHDHSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.76, ALogP 4.09, HBA 4, HBD 4, PSA 116.4, QED 0.22
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: YGZKGBLXMRRKPI-CONSDPRKSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.82, ALogP 5.07, HBA 4, HBD 4, PSA 116.4, QED 0.22
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: LQXNHRNIPLEXSB-PXLJZGITSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 662.83, ALogP 5.35, HBA 5, HBD 4, PSA 125.63, QED 0.13
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: TYVHOIHTIWHIBN-KYJUHHDHSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.75, ALogP 3.82, HBA 5, HBD 5, PSA 149.26, QED 0.11
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2)no1
InChIKey: PEKNSUNAKRRBMR-DQEYMECFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.68, ALogP 3.07, HBA 6, HBD 4, PSA 142.43, QED 0.25
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCC1CC1
InChIKey: YXZOJDHXBJKMSX-SVBPBHIXSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.73, ALogP 3.3, HBA 4, HBD 4, PSA 116.4, QED 0.27
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: DDKULVADLPTYQQ-VMPREFPWSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.17, ALogP 4.49, HBA 4, HBD 4, PSA 116.4, QED 0.21
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: CSNWOMFOHRLZGI-KYJUHHDHSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.21, ALogP 4.74, HBA 4, HBD 4, PSA 116.4, QED 0.2
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: LRHRVMBOLBGEJZ-PXLJZGITSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 697.28, ALogP 6, HBA 5, HBD 4, PSA 125.63, QED 0.11
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: XLRDMTPQCLCZCW-KYJUHHDHSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 658.2, ALogP 4.48, HBA 5, HBD 5, PSA 149.26, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: CWDABQCUCNGFNM-DQEYMECFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.13, ALogP 3.72, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: HALFUHGLELUWHY-CVDCTZTESA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.08, ALogP 3.13, HBA 4, HBD 4, PSA 116.4, QED 0.34
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)NCc1ccccc1Cl
InChIKey: KPRRNVVHNZTZFT-NSOVKSMOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.17, ALogP 3.75, HBA 5, HBD 4, PSA 129.29, QED 0.22
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCc1ccccc1Cl
InChIKey: LJQBIIJYQRCLSH-NSOVKSMOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.16, ALogP 3.48, HBA 6, HBD 5, PSA 162.15, QED 0.11
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccncc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: KNMXOBLXBVMAIQ-GOTSBHOMSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.09, ALogP 2.73, HBA 7, HBD 4, PSA 155.32, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: XRASFZQHAQLDPI-GOTSBHOMSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.09, ALogP 2.73, HBA 7, HBD 4, PSA 155.32, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: GWJBHUPUYXBCEZ-ZEQRLZLVSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.55, ALogP 3.98, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2ccccc2Cl)no1
InChIKey: WRWOBEULXQVZEU-YJBOKZPZSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506, ALogP 2.11, HBA 6, HBD 4, PSA 142.43, QED 0.39
Compound (SMILES): CCCNC(=O)C[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(C)cc1
InChIKey: BUXVJGJOAHUMIP-DQEYMECFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.66, ALogP 2.74, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(=O)NCC(C)C)NC(=O)c2cc(C)on2)cc1
InChIKey: ZDGROTDFQDCDRT-UIOOFZCWSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.68, ALogP 2.99, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: DPGQQXHQAVXKQK-KYJUHHDHSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.76, ALogP 4.5, HBA 7, HBD 4, PSA 159.08, QED 0.11
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)c2cc(C)on2)cc1
InChIKey: OHMJOYZRJHYMAE-DQEYMECFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.69, ALogP 3.75, HBA 8, HBD 3, PSA 152.25, QED 0.23
Compound (SMILES): COc1ccc(-c2nc3c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c(Cl)cnc3[nH]2)cc1
InChIKey: UGFYGSOOQYVZEY-GUYJKWIASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.88, ALogP 3.37, HBA 5, HBD 3, PSA 105.92, QED 0.56
Compound (SMILES): COc1cccc(-c2nc3c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c(Cl)cnc3[nH]2)c1
InChIKey: NUSSTDVXUJHTPF-LZJQFABFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409.88, ALogP 3.37, HBA 5, HBD 3, PSA 105.92, QED 0.56
Compound (SMILES): COc1ccccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ZLEPBLGJEZUDSL-LZJQFABFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.88, ALogP 3.37, HBA 5, HBD 3, PSA 105.92, QED 0.56
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2c(Cl)cnc3[nH]c(-c4cccc(N5CCOCC5)c4)nc23)[C@H]2C=C[C@@H]1C2
InChIKey: VCLHKFSMXAYHRB-SPLQCWDRSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 464.96, ALogP 3.2, HBA 6, HBD 3, PSA 109.16, QED 0.5
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2c(Cl)cnc3[nH]c(-c4ccc(N5CCOCC5)cc4)nc23)[C@H]2C=C[C@@H]1C2
InChIKey: ACURKJUHYADJGJ-LVFSCSRESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.96, ALogP 3.2, HBA 6, HBD 3, PSA 109.16, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N[C@H]5[C@@H](C(N)=O)[C@@H]6C=C[C@H]5C6)c(Cl)cnc4[nH]3)cc2)CC1
InChIKey: CBACGPDHOCCUML-GIYDNNGJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478, ALogP 3.12, HBA 6, HBD 3, PSA 103.17, QED 0.49
Compound (SMILES): Cn1cc(-c2nc3c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c(Cl)cnc3[nH]2)cn1
InChIKey: DFQHSZGCUSWOHR-FIDNZITISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.84, ALogP 2.1, HBA 6, HBD 3, PSA 114.51, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2c(Cl)cnc3[nH]c(-c4cnn(C5CCNCC5)c4)nc23)[C@H]2C=C[C@@H]1C2
InChIKey: SVQKJNKAPILWNS-FCLUMBPUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 452.95, ALogP 2.49, HBA 7, HBD 4, PSA 126.54, QED 0.44
Compound (SMILES): COc1cc(N2CCOCC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ILSYFQQNAQIMBK-BBNYVJOESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.98, ALogP 3.21, HBA 7, HBD 3, PSA 118.39, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: MZGDIKYASHMRSG-UGCQDJOBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 508.03, ALogP 3.13, HBA 7, HBD 3, PSA 112.4, QED 0.44
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ADYZVNMLQOHYDE-BAYWULLTSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 578.12, ALogP 3.68, HBA 8, HBD 3, PSA 121.63, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ORFGUEWOGJKLFU-XOSANVASSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 591.16, ALogP 3.59, HBA 8, HBD 3, PSA 115.64, QED 0.36
Compound (SMILES): COc1cc(CN2CCOCC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: QXOZRBMOILEYGU-QMKUDKLTSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 509.01, ALogP 3.21, HBA 7, HBD 3, PSA 118.39, QED 0.42