lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: MHKDKQZFIQXMFZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.99, ALogP 5.87, HBA 5, HBD 0, PSA 38.36, QED 0.37
Compound (SMILES): CCCCN(CCCC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: QVRMPSNMXGPZHS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.05, ALogP 6.65, HBA 5, HBD 0, PSA 38.36, QED 0.29
Compound (SMILES): C=CCN(CC=C)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: CBPAXJXDJGNZQZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 419.96, ALogP 5.43, HBA 5, HBD 0, PSA 38.36, QED 0.37
Compound (SMILES): C=CCN(CC=C)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12
InChIKey: NUWGXTJSQNIEHU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.54, ALogP 5.08, HBA 5, HBD 0, PSA 38.36, QED 0.41
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN(CC4CC4)CC4CC4)c(C)nc23)c(C)c1
InChIKey: PBRDZEJFSDJXDB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.6, ALogP 5.53, HBA 5, HBD 0, PSA 38.36, QED 0.39
Compound (SMILES): CCCN(CCC1CC1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: GNQYBWZMHUTKBA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.03, ALogP 6.26, HBA 5, HBD 0, PSA 38.36, QED 0.32
Compound (SMILES): CCCN(CCC1CC1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12
InChIKey: AXPHBYMSNVRSMB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 429.61, ALogP 5.92, HBA 5, HBD 0, PSA 38.36, QED 0.35
Compound (SMILES): CCCN(CCc1ccccc1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: KHQLDBMDSYKBOP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 486.06, ALogP 6.71, HBA 5, HBD 0, PSA 38.36, QED 0.25
Compound (SMILES): CCN(Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12)CC1CC1
InChIKey: PJQONEJPUMEPON-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.98, ALogP 5.48, HBA 5, HBD 0, PSA 38.36, QED 0.41
Compound (SMILES): CCN(Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12)CC1CC1
InChIKey: PDRNBODQGNNXET-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 401.56, ALogP 5.14, HBA 5, HBD 0, PSA 38.36, QED 0.45
Compound (SMILES): CCN(Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12)CC1CCC1
InChIKey: YAUNEGRGWKDMDO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436, ALogP 5.87, HBA 5, HBD 0, PSA 38.36, QED 0.38
Compound (SMILES): CCN(CCC1CC1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: CNNNXILIEROLAZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436, ALogP 5.87, HBA 5, HBD 0, PSA 38.36, QED 0.36
Compound (SMILES): CCN(CCc1ccccc1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: ORVCRMXDRRMSFI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 472.04, ALogP 6.32, HBA 5, HBD 0, PSA 38.36, QED 0.28
Compound (SMILES): CCCCN(CC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: KCJSBLWRBWTKGJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 423.99, ALogP 5.87, HBA 5, HBD 0, PSA 38.36, QED 0.37
Compound (SMILES): CCN(CC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: YZIUGCXVOBYLBK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 395.94, ALogP 5.09, HBA 5, HBD 0, PSA 38.36, QED 0.47
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN4CCC(c5ccccc5)C4)c(C)nc23)c(Cl)c1
InChIKey: PBOMPIPAGGZQEV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 470.02, ALogP 6.24, HBA 5, HBD 0, PSA 38.36, QED 0.31
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN4CCCC4Cc4ccccc4)c(C)nc23)c(Cl)c1
InChIKey: RXVZIOKWBWYSOH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 484.05, ALogP 6.46, HBA 5, HBD 0, PSA 38.36, QED 0.29
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CSCCC(=O)O)cc1)C1=C(Cl)CCC1
InChIKey: RXTLJHATTIUSHW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 450.94, ALogP 5.66, HBA 6, HBD 2, PSA 101.66, QED 0.47
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN4CCCC4c4ccccc4)c(C)nc23)c(Cl)c1
InChIKey: AYPRBDIXIJJDIB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 470.02, ALogP 6.59, HBA 5, HBD 0, PSA 38.36, QED 0.3
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN4CCC(Cc5ccccc5)C4)c(C)nc23)c(Cl)c1
InChIKey: UHFPWYDXZYELGS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 484.05, ALogP 6.32, HBA 5, HBD 0, PSA 38.36, QED 0.29
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN4CCC(CCc5ccccc5)C4)c(C)nc23)c(Cl)c1
InChIKey: PBEQQVOUDMAYFD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.07, ALogP 6.71, HBA 5, HBD 0, PSA 38.36, QED 0.26
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN4CCCC4CCc4ccccc4)c(C)nc23)c(Cl)c1
InChIKey: WMVFBRXLCXUZAO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.07, ALogP 6.85, HBA 5, HBD 0, PSA 38.36, QED 0.26
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN4CCOCC4)c(C)nc23)c(Cl)c1
InChIKey: WJIMFWKSPBKAGE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 409.92, ALogP 4.08, HBA 6, HBD 0, PSA 47.59, QED 0.51
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN(C)Cc4ccncc4)c(C)nc23)c(Cl)c1
InChIKey: OLTBZOFEOKPOBN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.97, ALogP 5.28, HBA 6, HBD 0, PSA 51.25, QED 0.37
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN(C)Cc4cccnc4)c(C)nc23)c(Cl)c1
InChIKey: LRUIXNZPLHBZPB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 444.97, ALogP 5.28, HBA 6, HBD 0, PSA 51.25, QED 0.37
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN(C)Cc4ccccn4)c(C)nc23)c(Cl)c1
InChIKey: RVGNCNBYBUDESY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.97, ALogP 5.28, HBA 6, HBD 0, PSA 51.25, QED 0.37
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN(C)CCc4cccnc4)c(C)nc23)c(Cl)c1
InChIKey: UWAPMULOEFTYNM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 459, ALogP 5.32, HBA 6, HBD 0, PSA 51.25, QED 0.35
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN(C)CCc4ccccn4)c(C)nc23)c(Cl)c1
InChIKey: IRWPFZHJKZQNRC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459, ALogP 5.32, HBA 6, HBD 0, PSA 51.25, QED 0.35
Compound (SMILES): Cc1cc(C)c(-n2c3ncccc3n3c(CN(C)CCc4ccncc4)c(C)nc23)c(Cl)c1
InChIKey: HXEQWDCVCLUZML-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 459, ALogP 5.32, HBA 6, HBD 0, PSA 51.25, QED 0.35
Compound (SMILES): COCCN(CCOC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: GMVOZZWIAYOSFA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 455.99, ALogP 4.35, HBA 7, HBD 0, PSA 56.82, QED 0.38
Compound (SMILES): CCCC(C)NCc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: ONDUHIVLSKFFMU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.97, ALogP 5.53, HBA 5, HBD 1, PSA 47.15, QED 0.46
Compound (SMILES): COCC(COC)NCc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
InChIKey: AKBFVFJQOIVWMW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF stimulated cAMP production
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 441.96, ALogP 4, HBA 7, HBD 1, PSA 65.61, QED 0.45
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3C(=O)O
InChIKey: GHEBCEHFQAHKRP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.27, ALogP 1.45, HBA 3, HBD 3, PSA 74.35, QED 0.75
Compound (SMILES): COc1cccc2[nH]c3c(c12)CCNC3C(=O)O
InChIKey: DRQGUKDLNGJXQY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 246.27, ALogP 1.45, HBA 3, HBD 3, PSA 74.35, QED 0.75
Compound (SMILES): COc1cc2c3c([nH]c2cc1O)C(C(=O)O)NCC3
InChIKey: IYQLUTFBWWAEID-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 262.26, ALogP 1.15, HBA 4, HBD 4, PSA 94.58, QED 0.65
Compound (SMILES): O=C(O)C1NCCc2c1[nH]c1ccc(O)cc21
InChIKey: KDTKEEBTTHBVSR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 232.24, ALogP 1.14, HBA 3, HBD 4, PSA 85.35, QED 0.59
Compound (SMILES): COC(=O)c1ccc2[nH]c3c(c2c1)CCNC3C(=O)O
InChIKey: VRMZLVYUAXEGCT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 274.28, ALogP 1.23, HBA 4, HBD 3, PSA 91.42, QED 0.72
Compound (SMILES): O=C(O)C1NCCc2c1[nH]c1ccccc21
InChIKey: XGCIVVYTCDKDLC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 216.24, ALogP 1.44, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): O=C(O)C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: VCTDIQKAMVWQFS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 234.23, ALogP 1.58, HBA 2, HBD 3, PSA 65.12, QED 0.7
Compound (SMILES): O=C(O)C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: CMQSGMXGIWWFHN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 250.69, ALogP 2.09, HBA 2, HBD 3, PSA 65.12, QED 0.73
Compound (SMILES): NC(=O)c1ccc2[nH]c3c(c2c1)CCNC3C(=O)O
InChIKey: CZZFXDNDIRRHMO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.26, ALogP 0.54, HBA 3, HBD 4, PSA 108.21, QED 0.63
Compound (SMILES): O=C(O)C1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIKey: MYJRDKWIBPANCM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.36, ALogP 3.02, HBA 3, HBD 3, PSA 74.35, QED 0.69
Compound (SMILES): O=C(COc1ccc2[nH]c3c(c2c1)CCNC3C(=O)O)c1ccccc1
InChIKey: KXZSOVFOFVXVTM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.37, ALogP 2.7, HBA 4, HBD 3, PSA 91.42, QED 0.62
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCCC3C(=O)O
InChIKey: LFQOVKSZZBTUJG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 (unknown origin) assessed as deacetylation activity using acetylated p53 as substrate measured after 2 hrs by Fluor de Lys assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.28, ALogP 2.68, HBA 2, HBD 2, PSA 62.32, QED 0.85
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(C)C3C(=O)O
InChIKey: LWNPZWRKYQSJQW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.29, ALogP 1.79, HBA 3, HBD 2, PSA 65.56, QED 0.86
Compound (SMILES): CC(C)c1cc(Oc2ccc3oc(C(=O)O)cc3c2)ccc1O
InChIKey: UVMZHKLHOZBKQX-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR in HepG2 cells by whole cell assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.32, ALogP 4.75, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): CCN1CCc2c([nH]c3ccc(OC)cc23)C1C(=O)O
InChIKey: RZWSTRMPTUDUIU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 274.32, ALogP 2.18, HBA 3, HBD 2, PSA 65.56, QED 0.9
Compound (SMILES): COc1ccc(Oc2c(Br)cc3oc(C(=O)O)cc3c2Br)cc1C(C)C
InChIKey: SDAAEVHXLRPRFF-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR in HepG2 cells by whole cell assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.14, ALogP 6.58, HBA 4, HBD 1, PSA 68.9, QED 0.44
Compound (SMILES): COC(=O)C1NCCc2c1[nH]c1ccc(OC)cc21
InChIKey: SJRIQOGRDDWTOZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 260.29, ALogP 1.54, HBA 4, HBD 2, PSA 63.35, QED 0.8
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3C(=O)NO
InChIKey: SCXVVNHSRQFVBH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 261.28, ALogP 0.87, HBA 4, HBD 4, PSA 86.38, QED 0.48
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3oc(C(=O)O)cc3c2Br)ccc1O
InChIKey: VYQVOAZEEZYHRP-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR in HepG2 cells by whole cell assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.11, ALogP 6.28, HBA 4, HBD 2, PSA 79.9, QED 0.47
Compound (SMILES): Cc1cc2oc(C(=O)O)cc2c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: SXPMPNNJIPNJEH-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR in HepG2 cells by whole cell assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.38, ALogP 5.37, HBA 4, HBD 2, PSA 79.9, QED 0.67
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C(C)CNC3C(=O)O
InChIKey: IGCZCYUOHYYYTG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 260.29, ALogP 2.01, HBA 3, HBD 3, PSA 74.35, QED 0.77
Compound (SMILES): Cc1cc2c(c(C)c1Oc1ccc(O)c(C(C)C)c1)CC(CC(=O)O)O2
InChIKey: DYCBQLSLNKIBEX-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR in HepG2 cells by whole cell assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 356.42, ALogP 4.7, HBA 4, HBD 2, PSA 75.99, QED 0.81
Compound (SMILES): CCC1CNC(C(=O)O)c2[nH]c3ccc(OC)cc3c21
InChIKey: DCTRZVSCCZUQGX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 274.32, ALogP 2.4, HBA 3, HBD 3, PSA 74.35, QED 0.8
Compound (SMILES): Cc1cc2c(CC(=O)O)coc2c(C)c1Oc1ccc(O)cc1
InChIKey: PVNPRPWRYQGESM-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR in HepG2 cells by whole cell assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.32, ALogP 4.17, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C(Cc1ccccc1)CNC3C(=O)O
InChIKey: VIDXROHEPRSMEA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.39, ALogP 3.23, HBA 3, HBD 3, PSA 74.35, QED 0.68
Compound (SMILES): Cc1cc2c(CC(=O)O)coc2c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: XGIXEBKNKXHCMD-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR in HepG2 cells by whole cell assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 354.4, ALogP 5.3, HBA 4, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CC(C)NC3C(=O)O
InChIKey: DTUVSOPBLDVLBG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 260.29, ALogP 1.84, HBA 3, HBD 3, PSA 74.35, QED 0.77
Compound (SMILES): CCC1Cc2c([nH]c3ccc(OC)cc23)C(C(=O)O)N1
InChIKey: XYWKVJOWOSIIEX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 274.32, ALogP 2.23, HBA 3, HBD 3, PSA 74.35, QED 0.8
Compound (SMILES): O=C(O)c1cc2c(Br)c(Oc3ccc(O)c(C(=O)c4ccc(F)cc4)c3)c(Br)cc2o1
InChIKey: GIYRXPZCGDUAFM-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR in HepG2 cells by whole cell assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 550.13, ALogP 6.52, HBA 5, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): O=C(O)c1cc2c(Br)c(Oc3ccc(O)c(C(O)c4ccc(F)cc4)c3)c(Br)cc2o1
InChIKey: PTLUYEZLNAZYDO-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR in HepG2 cells by whole cell assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 552.15, ALogP 6.37, HBA 5, HBD 3, PSA 100.13, QED 0.27
Compound (SMILES): Cc1cc(CC2SC(=O)NC2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: KTSOVZUQNVBSCB-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR in HepG2 cells by whole cell assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 385.49, ALogP 4.82, HBA 5, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CC(CO)NC3C(=O)O
InChIKey: KVSKWDSWCLDDMU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 276.29, ALogP 0.81, HBA 4, HBD 4, PSA 94.58, QED 0.67
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CC(CN)NC3C(=O)O
InChIKey: YBHDENBEEJTMON-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 275.31, ALogP 0.78, HBA 4, HBD 4, PSA 100.37, QED 0.66
Compound (SMILES): Cc1ccc(CC2CC(=O)NC(=O)S2)c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: TWNAGPAVIUMOMK-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR in HepG2 cells by whole cell assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 399.51, ALogP 5.21, HBA 5, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): CC(C)c1cc(Oc2c(C(C)C)cc(CC3SC(=O)NC3=O)cc2C(C)C)ccc1O
InChIKey: MAVVKYQSGOSEET-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity at THR in HepG2 cells by whole cell assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 441.59, ALogP 6.45, HBA 5, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1CCN(C1)C3C(=O)O
InChIKey: YRWZXBDQPAUWNA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 272.3, ALogP 2.11, HBA 3, HBD 2, PSA 65.56, QED 0.88
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1CCCN(C1)C3C(=O)O
InChIKey: BDRAYCVSLZSFNY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 286.33, ALogP 2.5, HBA 3, HBD 2, PSA 65.56, QED 0.89
Compound (SMILES): CCOC(=O)C1c2[nH]c3ccc(OC)cc3c2C2CCN1C2
InChIKey: RFZWVABYIIVIJU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 300.36, ALogP 2.58, HBA 4, HBD 1, PSA 54.56, QED 0.89
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1CCN(C1)C3C(=O)OCc1ccccc1
InChIKey: GJRDOKLPYMRLFW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.43, ALogP 3.76, HBA 4, HBD 1, PSA 54.56, QED 0.72
Compound (SMILES): CCCOC(=O)C1c2[nH]c3ccc(OC)cc3c2C2CCN1C2
InChIKey: PLLMARXCWGFAJQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.97, HBA 4, HBD 1, PSA 54.56, QED 0.88
Compound (SMILES): C=CCOC(=O)C1c2[nH]c3ccc(OC)cc3c2C2CCN1C2
InChIKey: TVXIQDYFBFLLAC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 312.37, ALogP 2.75, HBA 4, HBD 1, PSA 54.56, QED 0.7
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1CCN(C1)C3C(=O)OC(C)c1ccccc1
InChIKey: QOYBOGLFRNMXIM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 376.46, ALogP 4.32, HBA 4, HBD 1, PSA 54.56, QED 0.69
Compound (SMILES): CCOC(=O)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: RQJGPNVEXHNLIT-MNDPQUGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.49, ALogP 5.03, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): CCC(=O)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: MHLNAATWETWUJP-ZPHPHTNESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.49, ALogP 4.81, HBA 3, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CCSC(=O)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: RYIURRIUSKMENC-MNDPQUGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 350.55, ALogP 5.75, HBA 4, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CCOC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: CRPCDMGHYJDRGR-MNDPQUGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.55, ALogP 5.19, HBA 4, HBD 0, PSA 24.83, QED 0.7
Compound (SMILES): CCSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: QLSZVOBZJNYKSA-MNDPQUGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 366.62, ALogP 5.91, HBA 4, HBD 0, PSA 15.6, QED 0.62
Compound (SMILES): CCCSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: RSSYYGWCIQMTMN-JZJYNLBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.65, ALogP 6.3, HBA 4, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): CC(C)SC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: KNJCNDNCRRNEHZ-JZJYNLBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 380.65, ALogP 6.3, HBA 4, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): CCNC(=O)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: HLLKHGKICFNTAY-JZJYNLBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.5, ALogP 4.6, HBA 3, HBD 1, PSA 44.7, QED 0.88
Compound (SMILES): CCNC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: CQEMXYWQDIDCND-JZJYNLBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.57, ALogP 4.77, HBA 3, HBD 1, PSA 27.63, QED 0.8
Compound (SMILES): CC(C)c1ccccc1/N=C1/NCC(C)(C)CS1
InChIKey: PCBCFKNHFIOIQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.42, ALogP 4.16, HBA 2, HBD 1, PSA 24.39, QED 0.87
Compound (SMILES): COC(=O)COc1ccc(Cl)cc1C1CCCCC1
InChIKey: AZDVRVGZFMVXTH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 282.77, ALogP 3.94, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CCN1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: IJFYAQRMEIIZCH-VLGSPTGOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 290.48, ALogP 4.89, HBA 2, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): OCCOc1ccc(Cl)cc1C1CCCCC1
InChIKey: DOLDETHAGSUYKE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.76, ALogP 3.76, HBA 2, HBD 1, PSA 29.46, QED 0.89
Compound (SMILES): CS(=O)(=O)NC(=O)COc1ccc(Cl)cc1C1CCCCC1
InChIKey: UFDNRXIHSHKMNT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.85, ALogP 2.84, HBA 4, HBD 1, PSA 72.47, QED 0.89
Compound (SMILES): CCCN1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: HPZNUYHNVPVRAE-ZPHPHTNESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 304.5, ALogP 5.28, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): Clc1ccc(OCc2nnn[nH]2)c(C2CCCCC2)c1
InChIKey: QSGUVDGORSJIRO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.77, ALogP 3.48, HBA 4, HBD 1, PSA 63.69, QED 0.94
Compound (SMILES): CC(C)c1ccccc1/N=C1\SCC(C)(C)CN1Cc1ccccc1
InChIKey: QQUDKOIPKYJNLT-LNVKXUELSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 352.55, ALogP 6.07, HBA 2, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): O=C(O)CCOc1ccc(Cl)cc1C1CCCCC1
InChIKey: ZHWIAECJQUFYPY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C(O)CCCOc1ccc(Cl)cc1C1CCCCC1
InChIKey: BDEUQTBTFVDWEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.79, ALogP 4.63, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): C[C@H](Oc1ccc(Cl)cc1C1CCCCC1)C(=O)O
InChIKey: ZZLKPPSJSXVBKA-JTQLQIEISA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 282.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): C[C@@H](Oc1ccc(Cl)cc1C1CCCCC1)C(=O)O
InChIKey: ZZLKPPSJSXVBKA-SNVBAGLBSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)COc1ccccc1C1CCCCC1
InChIKey: SIYNBMWECIIUOX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 234.29, ALogP 3.2, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1cccc(C(C)C)c1
InChIKey: GYWDOIWQFJCHJZ-SDXDJHTJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.59, ALogP 5.52, HBA 4, HBD 0, PSA 15.6, QED 0.65
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C1CCCCC1
InChIKey: ZWQTTYNQLIMKNE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 313.19, ALogP 3.96, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)COc1ccc(F)cc1C1CCCCC1
InChIKey: QBBFFBYIFRGECW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.28, ALogP 3.34, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccc(C(C)C)cc1
InChIKey: UXTBBRKLZMFTBC-SDXDJHTJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 352.59, ALogP 5.52, HBA 4, HBD 0, PSA 15.6, QED 0.65
Compound (SMILES): O=C(O)COc1ccc(C(F)(F)F)cc1C1CCCCC1
InChIKey: VMOIZOKNWWJLCU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.29, ALogP 4.22, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): N#Cc1ccc(OCC(=O)O)c(C2CCCCC2)c1
InChIKey: YLYPWLBTNPRZEM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.3, ALogP 3.07, HBA 3, HBD 1, PSA 70.32, QED 0.9
Compound (SMILES): Cc1ccc(OCC(=O)O)c(C2CCCCC2)c1
InChIKey: QMGSFVNEZAIRGD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 248.32, ALogP 3.51, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): COc1ccc(OCC(=O)O)c(C2CCCCC2)c1
InChIKey: PJEFVLZYUWCSGF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.32, ALogP 3.21, HBA 3, HBD 1, PSA 55.76, QED 0.89
Compound (SMILES): O=C(O)COc1ccc(-c2ccc(F)cc2)cc1C1CCCCC1
InChIKey: PHEMHGURIBIMIT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 328.38, ALogP 5, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C1CCCC1
InChIKey: GOFMJZFPLZWDOU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 254.71, ALogP 3.46, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1
InChIKey: DSYIKYJOFCHRPP-QINSGFPZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 310.51, ALogP 4.4, HBA 4, HBD 0, PSA 15.6, QED 0.71
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C1CCCCCC1
InChIKey: JEPDINCGXLHLDF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 282.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C
InChIKey: ZTABTZLYQLPXEC-SSZFMOIBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.54, ALogP 4.71, HBA 4, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CC1(c2cc(Cl)ccc2OCC(=O)O)CCCCC1
InChIKey: KXQIDGUEPXCGEV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 282.77, ALogP 4.03, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): C=CCc1cc(Cl)ccc1OCC(=O)O
InChIKey: SUGLMNNOLUZPQE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: WHKUVVPPKQRRBV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.62, ALogP 2.11, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C1CCCCC1
InChIKey: OGVODSDQXYUSDP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 268.74, ALogP 3.85, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CCc1ccccc1/N=C1\SCC(C)(C)CN1C(=S)SC
InChIKey: BCJCGFRWJXBCBS-VKAVYKQESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 338.57, ALogP 4.96, HBA 4, HBD 0, PSA 15.6, QED 0.71
Compound (SMILES): CCCc1ccccc1/N=C1\SCC(C)(C)CN1C(=S)SC
InChIKey: VPZYZOLTFOUUOB-SDXDJHTJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 352.59, ALogP 5.35, HBA 4, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)(C)C
InChIKey: OROXUUVMAWSPJF-CYVLTUHYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 366.62, ALogP 5.69, HBA 4, HBD 0, PSA 15.6, QED 0.59
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1F
InChIKey: MURSXSGDIUCBCY-VBKFSLOCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.5, ALogP 4.54, HBA 4, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1Cl
InChIKey: HVVHFPNUQFWDIN-VBKFSLOCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.96, ALogP 5.05, HBA 4, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1Br
InChIKey: GAEJFSXYESDZOU-VBKFSLOCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.41, ALogP 5.16, HBA 4, HBD 0, PSA 15.6, QED 0.62
Compound (SMILES): COc1ccccc1/N=C1\SCC(C)(C)CN1C(=S)SC
InChIKey: RUVSFXLCPCXICW-SSZFMOIBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 340.54, ALogP 4.41, HBA 5, HBD 0, PSA 24.83, QED 0.74
Compound (SMILES): CCOc1ccccc1/N=C1\SCC(C)(C)CN1C(=S)SC
InChIKey: KSEITZRKFXMVHV-VKAVYKQESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 354.57, ALogP 4.8, HBA 5, HBD 0, PSA 24.83, QED 0.73
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(F)(F)F
InChIKey: LCMLHKYUVQOXRH-UNOMPAQXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.51, ALogP 5.42, HBA 4, HBD 0, PSA 15.6, QED 0.61
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1-c1ccccc1
InChIKey: ORRFNRVDGHNYJJ-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 989 nM (pChEMBL 6)
Descriptors: MW 386.61, ALogP 6.06, HBA 4, HBD 0, PSA 15.6, QED 0.58
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1Oc1ccccc1
InChIKey: HAYXWWTWOFYOGS-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 402.61, ALogP 6.19, HBA 5, HBD 0, PSA 24.83, QED 0.57
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1c(C)cccc1C
InChIKey: UIHFOICSOKIVKE-VKAVYKQESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 338.57, ALogP 5.01, HBA 4, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CSC(=S)N1CCCS/C1=N\c1ccccc1C(C)C
InChIKey: VIFTYQXYZZJJDW-PEZBUJJGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.54, ALogP 4.88, HBA 4, HBD 0, PSA 15.6, QED 0.72
Compound (SMILES): CSC(=S)N1/C(=N/c2ccccc2C(C)C)SCCC1C
InChIKey: VSIQNSWNTIBQHM-ICFOKQHNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 338.57, ALogP 5.27, HBA 4, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): CSC(=S)N1CC(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: LOAUJIZCCYJZSB-ICFOKQHNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 338.57, ALogP 5.13, HBA 4, HBD 0, PSA 15.6, QED 0.69