lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1cc(CC(=O)NC2CCCCCC2)c2cc(-c3ccco3)ccc21
InChIKey: NNXORNWNODXTCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.5, ALogP 5.47, HBA 3, HBD 1, PSA 47.17, QED 0.46
Compound (SMILES): C=CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21
InChIKey: POEWSGYHCRXMIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.55, ALogP 5.71, HBA 3, HBD 1, PSA 47.17, QED 0.52
Compound (SMILES): CCCCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21
InChIKey: XTCGEWLVNDEZQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.62, ALogP 6.72, HBA 3, HBD 1, PSA 47.17, QED 0.39
Compound (SMILES): Cn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: QADBUEMPPQQNII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 398.55, ALogP 5.47, HBA 2, HBD 1, PSA 34.03, QED 0.62
Compound (SMILES): CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: WEMHPTQJUJFIJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 412.58, ALogP 5.96, HBA 2, HBD 1, PSA 34.03, QED 0.55
Compound (SMILES): CCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: BENZMXRSXKXRMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 426.6, ALogP 6.35, HBA 2, HBD 1, PSA 34.03, QED 0.49
Compound (SMILES): C=CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: BCDPRNYYJGZULD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.59, ALogP 6.12, HBA 2, HBD 1, PSA 34.03, QED 0.48
Compound (SMILES): CCCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: MXSOLSAQGHGDDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 440.63, ALogP 6.74, HBA 2, HBD 1, PSA 34.03, QED 0.43
Compound (SMILES): C=CCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: RXTDKOOCPFHDOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 438.62, ALogP 6.51, HBA 2, HBD 1, PSA 34.03, QED 0.42
Compound (SMILES): CCCCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: WMQNLNPOKQFHIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.66, ALogP 7.13, HBA 2, HBD 1, PSA 34.03, QED 0.36
Compound (SMILES): O=C(Cc1cn(Cc2ccccc2)c2ccc(-c3ccccc3)cc12)NC12CC3CC(CC(C3)C1)C2
InChIKey: JTFQHOWRERLRTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 474.65, ALogP 6.98, HBA 2, HBD 1, PSA 34.03, QED 0.32
Compound (SMILES): CCCCCn1cc(C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21
InChIKey: ZUUXMXNNRQEFCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 458.6, ALogP 6.36, HBA 4, HBD 1, PSA 64.24, QED 0.24
Compound (SMILES): CCCCCn1cc(C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: LIKLGSDZNXFXRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 468.64, ALogP 6.77, HBA 3, HBD 1, PSA 51.1, QED 0.23
Compound (SMILES): C=CCn1cc(C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21
InChIKey: KQWJSPDWCKTIAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 428.53, ALogP 5.36, HBA 4, HBD 1, PSA 64.24, QED 0.33
Compound (SMILES): C=CCn1cc(C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: PTFOYLKQQLMFHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 438.57, ALogP 5.76, HBA 3, HBD 1, PSA 51.1, QED 0.3
Compound (SMILES): CCCCCn1cc(C(=O)C(=O)NC2CCCCC2)c2cc(-c3ccccc3)ccc21
InChIKey: QKTCZFBLPVWQNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 416.57, ALogP 6.13, HBA 3, HBD 1, PSA 51.1, QED 0.27
Compound (SMILES): C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: JLMGWXWOAGNXOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.56, ALogP 6.19, HBA 2, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccc(O)cc3)ccc21
InChIKey: SLQDUXPNRLHRBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 426.56, ALogP 5.9, HBA 3, HBD 2, PSA 54.26, QED 0.5
Compound (SMILES): C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21
InChIKey: FEUNOVMYZWJRQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 5.73 nM (pChEMBL 8.239999771118164)
Descriptors: MW 400.52, ALogP 5.79, HBA 3, HBD 1, PSA 47.17, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
InChIKey: OQOCZVKCYOLNJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 440.63, ALogP 7.2, HBA 2, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21
InChIKey: YXQYTSDYWOYZGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 430.59, ALogP 6.79, HBA 3, HBD 1, PSA 47.17, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3cccs3)ccc21
InChIKey: DHPYRYHIVANNAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 6.37 nM (pChEMBL 8.199999809265137)
Descriptors: MW 446.66, ALogP 7.26, HBA 3, HBD 1, PSA 34.03, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccc(-c3ccccc3)cc21
InChIKey: XVEXONDXMBEISU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 440.63, ALogP 7.2, HBA 2, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): C=CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(Br)ccc21
InChIKey: SWYOPXPTFMOLET-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 427.39, ALogP 5.22, HBA 2, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): CCCCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(Br)ccc21
InChIKey: CCDDFRFFGRIXTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.46, ALogP 6.22, HBA 2, HBD 1, PSA 34.03, QED 0.49
Compound (SMILES): O=C(Cc1c[nH]c2ccc(-c3ccccc3)cc12)NC12CC3CC(CC(C3)C1)C2
InChIKey: BVSBLNRNBLBOSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor transfected in HEK cells
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 384.52, ALogP 5.46, HBA 1, HBD 2, PSA 44.89, QED 0.62
Compound (SMILES): O=C(OCCOC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: PFTHQRBULKATPZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Surface Plasmon Resonance (SPR) Assay: To establish binding constants for the compounds/drugs to PAI-1, an indirect approach using surface plasmon resonance (SPR) was employed. Varying concentrations of each compound were preincubated with PAI-1 in solution and then passed over immobilized anhydrotrypsin (Molecular Innovations) using a Biacore 2000 optical biosensor, and the loss of PAI-1 binding to anhydrotrypsin was quantified. Bovine anhydrotrypsin was immobilized to CM5 SPR chips at the levels of ~2000 response unit (RU) in 10 mM sodium acetate, pH 5.0. The reference flow cell surface was left blank to serve as a control. Remaining binding sites were blocked by 1 M ethanolamine, pH 8.5. All binding reactions were carried out in assay buffer. PAI-1 at 2 nM was first incubated with the indicated concentrations of inhibitor in running buffer for at least 15 min at 23 C.The slope of the association phase of PAI-1 binding to an immobilized ligand (e.g., vitronectin or anhydrotrypsin) has been shown to have a linear relationship.
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 366.28, ALogP 0.93, HBA 10, HBD 6, PSA 173.98, QED 0.25
Compound (SMILES): O=C(O[C@H]1CCCC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: UZNHWVNGUSWBOZ-IYBDPMFKSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Surface Plasmon Resonance (SPR) Assay: To establish binding constants for the compounds/drugs to PAI-1, an indirect approach using surface plasmon resonance (SPR) was employed. Varying concentrations of each compound were preincubated with PAI-1 in solution and then passed over immobilized anhydrotrypsin (Molecular Innovations) using a Biacore 2000 optical biosensor, and the loss of PAI-1 binding to anhydrotrypsin was quantified. Bovine anhydrotrypsin was immobilized to CM5 SPR chips at the levels of ~2000 response unit (RU) in 10 mM sodium acetate, pH 5.0. The reference flow cell surface was left blank to serve as a control. Remaining binding sites were blocked by 1 M ethanolamine, pH 8.5. All binding reactions were carried out in assay buffer. PAI-1 at 2 nM was first incubated with the indicated concentrations of inhibitor in running buffer for at least 15 min at 23 C.The slope of the association phase of PAI-1 binding to an immobilized ligand (e.g., vitronectin or anhydrotrypsin) has been shown to have a linear relationship.
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.37, ALogP 2.25, HBA 10, HBD 6, PSA 173.98, QED 0.32
Compound (SMILES): O=C(O[C@@H]1CCCC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: UZNHWVNGUSWBOZ-HZPDHXFCSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Surface Plasmon Resonance (SPR) Assay: To establish binding constants for the compounds/drugs to PAI-1, an indirect approach using surface plasmon resonance (SPR) was employed. Varying concentrations of each compound were preincubated with PAI-1 in solution and then passed over immobilized anhydrotrypsin (Molecular Innovations) using a Biacore 2000 optical biosensor, and the loss of PAI-1 binding to anhydrotrypsin was quantified. Bovine anhydrotrypsin was immobilized to CM5 SPR chips at the levels of ~2000 response unit (RU) in 10 mM sodium acetate, pH 5.0. The reference flow cell surface was left blank to serve as a control. Remaining binding sites were blocked by 1 M ethanolamine, pH 8.5. All binding reactions were carried out in assay buffer. PAI-1 at 2 nM was first incubated with the indicated concentrations of inhibitor in running buffer for at least 15 min at 23 C.The slope of the association phase of PAI-1 binding to an immobilized ligand (e.g., vitronectin or anhydrotrypsin) has been shown to have a linear relationship.
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.37, ALogP 2.25, HBA 10, HBD 6, PSA 173.98, QED 0.32
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIKey: LRJUYAVTHIEHAI-LHBNDURVSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.64, ALogP 0.82, HBA 8, HBD 7, PSA 158.68, QED 0.29
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2nc(C)c[nH]2)C(=O)N3)CC1
InChIKey: DMQYDVBIPXAAJA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.54, ALogP 4.66, HBA 4, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cc(F)cc(F)c2)c2nc(C)c[nH]2)C(=O)N3)CC1
InChIKey: JEUQHZZAJFLFGO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.53, ALogP 4.8, HBA 4, HBD 3, PSA 73.05, QED 0.48
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2nc(C)c[nH]2)c2ccccc2F)C(=O)N3)CC1
InChIKey: IQCIFDSCWKQXJA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.54, ALogP 4.66, HBA 4, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1nc2ccccc2[nH]1
InChIKey: AHRIOYHVOCUSHL-LUAWRHEFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 > 4880 nM (pChEMBL 5.311999797821045)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: LHQBVGUGVONUIH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in GRAF cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 48 hrs by reporter gene assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 617.28, ALogP 8.12, HBA 3, HBD 1, PSA 49.77, QED 0.21
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(=O)O)c2)cc1)Cc1cc(F)cc(F)c1
InChIKey: SUMDKKPJNURZEW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in GRAF cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 48 hrs by reporter gene assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 600.62, ALogP 6.25, HBA 6, HBD 2, PSA 105.17, QED 0.2
Compound (SMILES): COc1cc(C(=O)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIKey: TZASJPUDKFUECT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in GRAF cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 48 hrs by reporter gene assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 576.28, ALogP 7.3, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: WXJHEWKNBMAKMT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in GRAF cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 48 hrs by reporter gene assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 635.27, ALogP 8.26, HBA 3, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(F)cc3F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: NFDVKFWBLCAWOT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in GRAF cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 48 hrs by reporter gene assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 653.26, ALogP 8.39, HBA 3, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3Cl)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: CSRDNSVIWWKGCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in GRAF cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 48 hrs by reporter gene assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 651.73, ALogP 8.77, HBA 3, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: JVGQJSSWOAJQSX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in GRAF cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 48 hrs by reporter gene assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 686.17, ALogP 9.42, HBA 3, HBD 1, PSA 49.77, QED 0.19
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3Br)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: AITQEDQOJHUDMT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in GRAF cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 48 hrs by reporter gene assay
Measurement: IC50 = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 696.18, ALogP 8.88, HBA 3, HBD 1, PSA 49.77, QED 0.19
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(Br)cc3Br)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: CXRVSFFCWFXFCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in GRAF cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 48 hrs by reporter gene assay
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 775.08, ALogP 9.64, HBA 3, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3C(F)(F)F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: INBJWXVAOUPPNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in GRAF cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 48 hrs by reporter gene assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 685.28, ALogP 9.13, HBA 3, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: YBJAQXUJBIZTGQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in GRAF cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 48 hrs by reporter gene assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 753.28, ALogP 10.15, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: BJNUCAZGXXFVAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.45, ALogP 4.38, HBA 6, HBD 1, PSA 78.85, QED 0.59
Compound (SMILES): CC(C)(C)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIKey: MVIHEGXCXLFEMC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 267.34, ALogP 2.83, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: KDDHBEBXEUYFNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 90.88, QED 0.51
Compound (SMILES): CC(C)COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: PHSBLNQTZKZQLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 430.56, ALogP 4.26, HBA 7, HBD 2, PSA 90.88, QED 0.47
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(OCc4ccccc4)ccc3c2)c2c(N)ncnc21
InChIKey: LPHRWFLVTLSQRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 409.49, ALogP 5.39, HBA 6, HBD 1, PSA 78.85, QED 0.42
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: KONPIFGGWNMOKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.53, ALogP 3.97, HBA 7, HBD 1, PSA 82.09, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C(C)=O)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: BUNKNNOQAMJXHS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 3.89, HBA 7, HBD 1, PSA 99.16, QED 0.5
Compound (SMILES): CN(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: OANBYDFPBWKVGI-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: OANBYDFPBWKVGI-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): N=C(N)SCc1cccc2c1oc1c(CSC(=N)N)cccc12
InChIKey: DYFMZELGKHUTCS-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in HEK293T cells assessed as inhibition of radiolabeled 55Fe2+ uptake preincubated with compound for 5 mins followed by incubation with Fe2+ and radiolabeled 55Fe2+ for 15 mins at extracellular pH of 5.5 by scintillation counting analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 344.47, ALogP 3.84, HBA 5, HBD 4, PSA 112.88, QED 0.42
Compound (SMILES): CC(C)n1nc(-c2cc3ccccc3[nH]2)c2c(N)ncnc21
InChIKey: SQZDJBNTERGDSI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity was detected using CisBio HTRF kinEASE kit based on time-resolved fluorescence transfer (FRET). The assay was performed in 384-well white plates (Corning #3574) in a reaction volume of 10 μL containing 1× CisBio enzymatic buffer supplemented with a final concentration of 5 mM MgCl2, 1 mM DTT, 10 nM SEB and 0.01% Triton X100 for RET. The same buffer was used for the KDR biochemical assay with the addition of 2 mM MnCl2.Inhibitors were pre-incubated in the plate for 15 mins with 5 μL kinase and assay buffer at the following concentrations; 13 pM RET (Carna Biosciences; 08-159) and 150 pM KDR (Millipore; 14-630). The reaction was initiated by the addition of 5 μL ATP and substrate at 2× final reaction concentrations. For RET, this was 18 pM and 2 μM; for KDR, this was 16 μM and 1 μM, respectively. Reactions were performed at ATP Km for each target. The assay was allowed to proceed at room temperature for 20 mins before terminating with the addition of 10 μL HTRF detection buffer containing EDTA supplemented with TK-antibody labelled with Eu3+-Cryptate (1:100 dilution) and streptavidin-XL665 (128 nM). Following incubation at room temperature for 1 hour, FRET signal was measured using the Pherastar FS Microplate Reader.
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: LTZAOEYIDIFFHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 361.45, ALogP 4.6, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): CCCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: XHRZOMIMLIVCLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.56, ALogP 4.41, HBA 7, HBD 2, PSA 90.88, QED 0.42
Compound (SMILES): C=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: NREVBIQYDIDHPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 359.43, ALogP 4.37, HBA 6, HBD 1, PSA 78.85, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4)ccc3c1)nn2CC1CCNCC1
InChIKey: RUMXSJCIUQZQHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 4.81, HBA 7, HBD 2, PSA 90.88, QED 0.37
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4Cl)ccc3c1)nn2CC1CCNCC1
InChIKey: ALIRNZFSPVRFPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.02, ALogP 5.46, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4ccc(Cl)cc4)ccc3c1)nn2CC1CCNCC1
InChIKey: PTVXXUDFVRRVAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.02, ALogP 5.46, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): CCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: NVFPMSWRLJYMJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.45, ALogP 4.6, HBA 6, HBD 1, PSA 78.85, QED 0.56
Compound (SMILES): CC(C)COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: FOJGRLUYLZGTIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 375.48, ALogP 4.84, HBA 6, HBD 1, PSA 78.85, QED 0.54
Compound (SMILES): C=CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: LQRGSXMDDSWGQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 3.79, HBA 7, HBD 2, PSA 90.88, QED 0.47
Compound (SMILES): CCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: MKWIGRVAGAAHEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 90.88, QED 0.49
Compound (SMILES): CCCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: KKXDIDTZXUDGDY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). (U.S. Provisional Patent Application No. 61/299,286, and reference 9) Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor. (20)Encouraged by the similar potency of inhibitor 3 against TgCDPK1 (IC50=150±20 nM) and CpCDPK1 (IC50=130±40 nM), pyrazolopyrimidine analogues that contain a naphthylmethylene group at the 3-position and various alkyl substituents at the 1-position were tested for their ability to inhibit both kinases.
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 375.48, ALogP 4.99, HBA 6, HBD 1, PSA 78.85, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: WDBLAZNCHMHPRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.65, ALogP 4.44, HBA 5, HBD 0, PSA 56.33, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4cccc(Cl)c4)ccc3c1)nn2CC1CCNCC1
InChIKey: NRRBFJRUKPITFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.02, ALogP 5.46, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): C[C@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-HXPMCKFVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity for Beta-3 adrenergic receptor as relaxing ability of isolated ferret detrusor basal tone
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-TVYDAONASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1192.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2cccc(-c3ccccc3)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DGLMJIBFGDUGAB-AMAQRKRHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 1203.51
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: PUDHBTGHUJUUFI-MRVGVATPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards cloned human somatostatin 4 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1096.35
Compound (SMILES): CCC(=O)N1c2ccccc2OC[C@H]2CN(CCc3ccccc3)CCC21
InChIKey: XJZCYMONKQXDLC-FIWHBWSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested in vitro for binding affinity towards delta opioid receptor by measuring displacement of [3H]DPDPE from guinea pig brain membranes
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.49, ALogP 3.76, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PPLPBEAPQUBYJP-FJFJXFQQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 317.76, ALogP -0.61, HBA 9, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2[C@@H](O)c2ccc(C)cc2)N3C)cc1
InChIKey: PPVYIILPSPTLOM-CCSDVLNMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for Norepinephrine transporter is assessed from the ability to displace [3H]nisoxetine from rat frontal cortex
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.49, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc2ccccc2c1
InChIKey: HGWWVVYOQKETON-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@H]1c1ccc2ccccc2c1
InChIKey: HGWWVVYOQKETON-IRXDYDNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C
InChIKey: QUSLQENMLDRCTO-TUVASFSCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to dopamine transporter of cynomolgus monkey striatum
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: LKAJKIOFIWVMDJ-IYRCEVNGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 328.5, ALogP 4.12, HBA 2, HBD 2, PSA 48.91, QED 0.75
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C[C@@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-BLVKFPJESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity for Beta-3 adrenergic receptor as relaxing ability of isolated ferret detrusor basal tone
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1ccnc2ccccc12
InChIKey: WFJNHVWTKZUUTR-NAHPKXJFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of 1'-hydroxybufuralol formation by human liver microsomes
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.41, ALogP 3.39, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): C=CC1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-AREIWFIDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of partially purified cytochrome P450 2D6 1'-hydroxybufuralol formation
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: PUDHBTGHUJUUFI-HUZRFOFRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1096.35
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1
InChIKey: HMXSDCGHXDOQAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.57, ALogP 4.48, HBA 4, HBD 2, PSA 63.84, QED 0.6
Compound (SMILES): CCC(=O)N1c2ccccc2OC[C@@H]2CN(CCc3ccccc3)CCC21
InChIKey: XJZCYMONKQXDLC-XJDOXCRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested in vitro for binding affinity towards delta opioid receptor by measuring displacement of [3H]DPDPE from guinea pig brain membranes
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 364.49, ALogP 3.76, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PPLPBEAPQUBYJP-UUOKFMHZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.76, ALogP -0.61, HBA 9, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): COc1cc2nc(N3CCN[C@@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: FACJCZHMOYUSSW-CYBMUJFWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Compound was evaluated for its ability to displace [125I]HEAT binding from rat Alpha-1D adrenergic receptor
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 388.47, ALogP 0.92, HBA 8, HBD 3, PSA 114.63, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc2ccccc2c1
InChIKey: HGWWVVYOQKETON-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc2ccccc2c1
InChIKey: HGWWVVYOQKETON-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/Nc4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NC23CC4(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C4)C2)C3)c2ccccc21.[Na+]
InChIKey: AGBWUIJTYUEDNH-YSJBWHNZSA-M
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in presence of 100% calf serum
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1935.97
Compound (SMILES): CC#CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: DGLLKUNEXNPPKP-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 407.49, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: YWRDIVXHYHFOLT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 280.35, ALogP 1.6, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIKey: IHBGOWJVCCERSM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 429.5, ALogP 2.45, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1
InChIKey: WAZOFYYWAQHTQZ-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 391.49, ALogP 1.83, HBA 4, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): C=C(F)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: RYJDJXDAMLLKPL-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.47, ALogP 2.35, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): C=C(C)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: OVXSVHQNHMVICI-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.51, ALogP 2.44, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C/C=C\C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: SHCJWHFUIJXQQX-WAYWQWQTSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.51, ALogP 2.44, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: SHCJWHFUIJXQQX-AATRIKPKSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 409.51, ALogP 2.44, HBA 5, HBD 1, PSA 96.02, QED 0.77