lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OC
InChIKey: FPHWMOHUYYVZQR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: STING Biochemical [3H]cGAMP Competition Assay: The individual compounds described in the Examples herein are defined as STING agonists by (i) binding to the STING protein as evidenced by a reduction in binding of tritiated cGAMP ligand to the STING protein by at least 20% at 20 uM (concentration of compound being tested) in a STING Biochemical 13H1-cGAMP Competition Assay and (ii) demonstrating interferon production with a 6% or greater induction of IFN-β secretion at 30 uM in the THP1 cell assay (where induction caused by cGAMP at 30 uM was set at 100%).The ability of compounds to bind STING is quantified by the ability to compete with tritiated cGAMP ligand for human STING receptor membrane using a radioactive filter-binding assay. The binding assay employs STING receptor obtained from Hi-Five cell membranes overexpressing full-length HAQ STING prepared in-house and tritiated cGAMP ligand also purified in-house.
Measurement: EC50 = 8644 nM (pChEMBL 5.059999942779541)
Descriptors: MW 312.32, ALogP 3.11, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human recombinant adrenergic Alpha1D receptor expressed in cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-Rauwolscine from human recombinant adrenergic Alpha2A receptor expressed in stable MDCK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-Rauwolscine from human recombinant adrenergic Alpha2B receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-Rauwolscine from human recombinant adrenergic Alpha2C receptor expressed in stable MDCK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-pindolol from human recombinant adrenergic Beta1 receptor expressed in Flp-In CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human recombinant adrenergic Beta2 receptor expressed in Flp-In HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP12177 from human recombinant adrenergic Beta3 receptor expressed in Flp-In HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from human recombinant dopamine D1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human recombinant dopamine D2 receptor expressed in stable fibroblast cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human recombinant dopamine D3 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-methylspiperone from human recombinant dopamine D4 receptor expressed in Stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from human recombinant dopamine D5 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Win35428 from human recombinant DAT receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human recombinant histamine H1 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]-Iodoaminopotentidine from human recombinant histamine H2 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in Flp-In HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human recombinant histamine H4 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-QNB/[3H]-NMS from human recombinant Muscarinic acetylcholine M1 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-QNB/[3H]-NMS from human recombinant Muscarinic acetylcholine M2 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-QNB/[3H]-NMS from human recombinant Muscarinic acetylcholine M3 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-QNB/[3H]-NMS from human recombinant Muscarinic acetylcholine M4 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-QNB/[3H]-NMS from human recombinant Muscarinic acetylcholine M5 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from human recombinant NET receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from human recombinant DOR receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human recombinant KOR receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human recombinant MOR receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma2 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3ccccc3)c2)cc1
InChIKey: CKNUMYCNJNXQFL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 495.6, ALogP 4.3, HBA 5, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): Cc1ccc2nc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3F)sc2c1
InChIKey: KGKZQGKYJDNBDP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using histone H1 and ATP as substrate incubated for 40 mins by kinase-glo luminescence assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 430.49, ALogP 3.67, HBA 8, HBD 3, PSA 122.89, QED 0.44
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-KUSCCAPHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 4084 nM (pChEMBL 5.389999866485596)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): COc1ncc(-c2cc(OCC3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VOAMFTLRNNKOOY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 542.56, ALogP 4.5, HBA 8, HBD 1, PSA 112.53, QED 0.35
Compound (SMILES): CCC(=O)N1CC(Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: BGLCMAMMMFHRFS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 368.45, ALogP 1.59, HBA 8, HBD 1, PSA 93.76, QED 0.73
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCCC3)CC2)n1
InChIKey: PFMFAYCQEJURNY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 607.69, ALogP 1.54, HBA 12, HBD 0, PSA 122.05, QED 0.35
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCOCC3)CC2)n1
InChIKey: LJHYFOMCTGLXMK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 623.69, ALogP 0.78, HBA 13, HBD 0, PSA 131.28, QED 0.33
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4CC(F)(F)F)n3)cc2F)cn1
InChIKey: JSMAYSMMXGJWGO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 478.52, ALogP 6.24, HBA 7, HBD 1, PSA 60.56, QED 0.34
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)cc1
InChIKey: YECXHJUAGKPGPG-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.49, ALogP 5.03, HBA 4, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: MVOGBVAVCQDEHO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 535.55, ALogP 4.76, HBA 7, HBD 1, PSA 107.06, QED 0.36
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: RZKTVFLXLRAPSQ-APKTZHDPSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 853.98, ALogP -2.43, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): CCNCc1cc(C)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNCC)cc4C)c3C)c2C)cc1OCc1cncc(C#N)c1
InChIKey: XPUQAWNLDOWJLH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 801, ALogP 9.66, HBA 10, HBD 2, PSA 134.34, QED 0.08
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)sc1Cl
InChIKey: TXOONESNPOIHIY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 333.84, ALogP 3.81, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc3c2C[C@H]2COCCN32)cn1
InChIKey: BZNSXRRFSXPCLY-ZDUSSCGKSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1871 nM (pChEMBL 5.730000019073486)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(Cc2ccccc2)n1
InChIKey: DQUTZCACBCAFJJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.42, ALogP 2.53, HBA 7, HBD 1, PSA 90.52, QED 0.56
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(C(C)C)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: GDASEEYSUSMTQA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 471.51, ALogP 3.83, HBA 6, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCCCN3)[nH]c(=O)c2s1
InChIKey: FDCAQNSIBAZETI-NSHDSACASA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 329.43, ALogP 2.89, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): COc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)c1
InChIKey: QYTIKFWKCOVLGN-JTQLQIEISA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.47, ALogP 4.54, HBA 6, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(F)(F)F
InChIKey: IUYZELZEGPEIBP-PWWNWTBMSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 3771.25
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCc3ccccn3)CC2)n1
InChIKey: CPEFDLBJXMQXQR-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 615.67, ALogP 2.08, HBA 12, HBD 0, PSA 131.7, QED 0.27
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCCF)C6)C5)cn4)ncc3F)c21
InChIKey: JSCXSRGTJHDPTA-GOSISDBHSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 494.59, ALogP 4.39, HBA 8, HBD 1, PSA 75, QED 0.52
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3cc(C)nn3C3CCCCC3)n2)cc1
InChIKey: GOYARANKDHAVHB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.47, ALogP 3.3, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)n(C2CCCCC2)n1
InChIKey: QLNHDUONCHHOHG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 433.44, ALogP 4.01, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1
InChIKey: VJPUYJUFUMDBBD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 452.94, ALogP 4.74, HBA 6, HBD 3, PSA 96.37, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(c2ccccc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: DUNBVMNFQXOUTD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 505.53, ALogP 4.75, HBA 6, HBD 1, PSA 97.83, QED 0.41
Compound (SMILES): C[C@H](CC[C@@H](O)C1CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MEKNEAOCJACXMJ-RFNSQPKESA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(C(=O)O)c1OC
InChIKey: OSWPUNQXRZLWLJ-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.39, ALogP 3.17, HBA 7, HBD 4, PSA 125.47, QED 0.47
Compound (SMILES): CC(=C(C#N)C(N)=O)c1ccc(Cl)cc1Cl
InChIKey: MJNZHUHCIXDTLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABA-A alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 255.1, ALogP 2.78, HBA 2, HBD 1, PSA 66.88, QED 0.65
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3ccccc3)c2)cc1
InChIKey: CKNUMYCNJNXQFL-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 495.6, ALogP 4.3, HBA 5, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): CCC(=O)N1CC(Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: BGLCMAMMMFHRFS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 368.45, ALogP 1.59, HBA 8, HBD 1, PSA 93.76, QED 0.73
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCCC3)CC2)n1
InChIKey: PFMFAYCQEJURNY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 607.69, ALogP 1.54, HBA 12, HBD 0, PSA 122.05, QED 0.35
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCOCC3)CC2)n1
InChIKey: LJHYFOMCTGLXMK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 2019 nM (pChEMBL 5.699999809265137)
Descriptors: MW 623.69, ALogP 0.78, HBA 13, HBD 0, PSA 131.28, QED 0.33
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: MVOGBVAVCQDEHO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 535.55, ALogP 4.76, HBA 7, HBD 1, PSA 107.06, QED 0.36
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc3c2C[C@H]2COCCN32)cn1
InChIKey: BZNSXRRFSXPCLY-ZDUSSCGKSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(Cc2ccccc2)n1
InChIKey: DQUTZCACBCAFJJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.42, ALogP 2.53, HBA 7, HBD 1, PSA 90.52, QED 0.56
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(C(C)C)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: GDASEEYSUSMTQA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.51, ALogP 3.83, HBA 6, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCCCN3)[nH]c(=O)c2s1
InChIKey: FDCAQNSIBAZETI-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.43, ALogP 2.89, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCc3ccccn3)CC2)n1
InChIKey: CPEFDLBJXMQXQR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 615.67, ALogP 2.08, HBA 12, HBD 0, PSA 131.7, QED 0.27
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCCF)C6)C5)cn4)ncc3F)c21
InChIKey: JSCXSRGTJHDPTA-GOSISDBHSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 494.59, ALogP 4.39, HBA 8, HBD 1, PSA 75, QED 0.52
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3cc(C)nn3C3CCCCC3)n2)cc1
InChIKey: GOYARANKDHAVHB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 379.47, ALogP 3.3, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)n(C2CCCCC2)n1
InChIKey: QLNHDUONCHHOHG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 433.44, ALogP 4.01, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIKey: HGZOUPKZPOAOOQ-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.35, ALogP 1.96, HBA 9, HBD 3, PSA 147.69, QED 0.51
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1
InChIKey: VJPUYJUFUMDBBD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.94, ALogP 4.74, HBA 6, HBD 3, PSA 96.37, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(c2ccccc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: DUNBVMNFQXOUTD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.53, ALogP 4.75, HBA 6, HBD 1, PSA 97.83, QED 0.41
Compound (SMILES): Cc1csc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)c1
InChIKey: GFVHWHJSAPNZOO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 299.4, ALogP 3.16, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): C[C@H](CC[C@@H](O)C1CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MEKNEAOCJACXMJ-RFNSQPKESA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C(=O)C2(N)CC2)CC3)nc1NC1CCOCC1
InChIKey: SSISROCLMRBSKK-UHFFFAOYSA-N
Target: TEL/AXL (CHIMERIC PROTEIN), Homo sapiens
UniProt: P41212
Assay: Inhibition of TEL/AXL (unknown origin) expressed in mouse BA/F3 cells assessed as growth inhibition after 72 hrs by SRB assay
Measurement: IC50 = 102.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 493.61, ALogP 1.89, HBA 8, HBD 4, PSA 148.49, QED 0.46
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3ccccc3)c2)cc1
InChIKey: CKNUMYCNJNXQFL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2B expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 495.6, ALogP 4.3, HBA 5, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCCC3)CC2)n1
InChIKey: PFMFAYCQEJURNY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 607.69, ALogP 1.54, HBA 12, HBD 0, PSA 122.05, QED 0.35
Compound (SMILES): NC[C@H](Oc1noc2ccc(-c3ccccc3Cl)nc12)c1ccccc1
InChIKey: XWGVTWYENODUFY-SFHVURJKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.82, ALogP 4.62, HBA 5, HBD 1, PSA 74.17, QED 0.56
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCOCC3)CC2)n1
InChIKey: LJHYFOMCTGLXMK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 623.69, ALogP 0.78, HBA 13, HBD 0, PSA 131.28, QED 0.33
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C(F)=C/CCS)OC1=O
InChIKey: RSMQIIFSOGKAHA-UATSGGGNSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 514.67, ALogP 2.64, HBA 9, HBD 3, PSA 109.75, QED 0.42
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(F)(F)F
InChIKey: IUYZELZEGPEIBP-PWWNWTBMSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.164 nM (pChEMBL 9.789999961853027)
Descriptors: MW 3771.25
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCc3ccccn3)CC2)n1
InChIKey: CPEFDLBJXMQXQR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 615.67, ALogP 2.08, HBA 12, HBD 0, PSA 131.7, QED 0.27
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCCF)C6)C5)cn4)ncc3F)c21
InChIKey: JSCXSRGTJHDPTA-GOSISDBHSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed in sf9 insect cells assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.59, ALogP 4.39, HBA 8, HBD 1, PSA 75, QED 0.52