lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1OC
InChIKey: LXMIBKREPYESSP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 3.92, HBA 6, HBD 2, PSA 110.47, QED 0.49
Compound (SMILES): O=C(O)CCc1c[nH]c2c(-c3noc(-c4ccc5c(c4)OCCO5)n3)cccc12
InChIKey: IWDZPIVYFOLEFD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.38, ALogP 3.67, HBA 6, HBD 2, PSA 110.47, QED 0.53
Compound (SMILES): CC1(C)Oc2ccc(-c3nc(-c4cccc5c(CCC(=O)O)c[nH]c45)no3)cc2O1
InChIKey: SVDMXJHEGXWBOL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 4.41, HBA 6, HBD 2, PSA 110.47, QED 0.51
Compound (SMILES): O=C(O)CCc1c[nH]c2c(-c3noc(-c4ccc(Cl)cc4)n3)cccc12
InChIKey: KWDOWALFHQSDSH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.79, ALogP 4.56, HBA 4, HBD 2, PSA 92.01, QED 0.54
Compound (SMILES): O=C(O)CCc1c[nH]c2c(-c3noc(C4CCCCC4)n3)cccc12
InChIKey: CJWITPXUSFUVSG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 4.28, HBA 4, HBD 2, PSA 92.01, QED 0.72
Compound (SMILES): O=C(O)CCc1c[nH]c2c(-c3noc(C4CCOCC4)n3)cccc12
InChIKey: CTYRICCMOZYBNG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.13, HBA 5, HBD 2, PSA 101.24, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(C(=O)O)c[nH]c34)no2)cc1Cl
InChIKey: BYDUWXXJGIMVFS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.82, ALogP 5.02, HBA 5, HBD 2, PSA 101.24, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CC(=O)O)c[nH]c34)no2)cc1Cl
InChIKey: HPWRAENLHHTNRS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.85, ALogP 4.95, HBA 5, HBD 2, PSA 101.24, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCC(=O)O)c[nH]c34)no2)cc1Cl
InChIKey: SCECTVMQNLKRKN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.9, ALogP 5.73, HBA 5, HBD 2, PSA 101.24, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCCC(=O)O)c[nH]c34)no2)cc1Cl
InChIKey: GVBSKMDFLOGPRD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.93, ALogP 6.12, HBA 5, HBD 2, PSA 101.24, QED 0.3
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCC(N)=O)c[nH]c34)no2)cc1Cl
InChIKey: SIRLWPYATPADIG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.89, ALogP 4.74, HBA 5, HBD 2, PSA 107.03, QED 0.45
Compound (SMILES): CNC(=O)CCc1c[nH]c2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc12
InChIKey: HADCHHTUSNIVIZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.92, ALogP 5, HBA 5, HBD 2, PSA 93.04, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCc5nnn[nH]5)c[nH]c34)no2)cc1Cl
InChIKey: SCKUJHJNDYGENY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.9, ALogP 4.62, HBA 7, HBD 2, PSA 118.4, QED 0.37
Compound (SMILES): CCn1cc(CCC(=O)O)c2cccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c21
InChIKey: GGLSCUIIPMWGGH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.93, ALogP 5.84, HBA 6, HBD 1, PSA 90.38, QED 0.36
Compound (SMILES): CCCn1cc(CCC(=O)O)c2cccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c21
InChIKey: GKUBSHQSDWWKHU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.95, ALogP 6.23, HBA 6, HBD 1, PSA 90.38, QED 0.31
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)cn(C(C)C)c34)no2)cc1Cl
InChIKey: PMJWWPSXGGBOOS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.95, ALogP 6.4, HBA 6, HBD 1, PSA 90.38, QED 0.32
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(OC(C)C)c(Cl)c3)n2)c2c1c(CCC(=O)O)cn2C
InChIKey: HNHXPPCQOXEAMH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.93, ALogP 5.36, HBA 7, HBD 1, PSA 99.61, QED 0.37
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc(F)c4c(CCC(=O)O)cn(C)c34)no2)cc1Cl
InChIKey: VALKWDICZBYUGG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.89, ALogP 5.49, HBA 6, HBD 1, PSA 90.38, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cc(F)cc4c(CCC(=O)O)cn(C)c34)no2)cc1Cl
InChIKey: OPKLCQPVRWHTOT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.89, ALogP 5.49, HBA 6, HBD 1, PSA 90.38, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3c(F)ccc4c(CCC(=O)O)cn(C)c34)no2)cc1Cl
InChIKey: IYZMBMJHPPXNKF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.89, ALogP 5.49, HBA 6, HBD 1, PSA 90.38, QED 0.39
Compound (SMILES): COc1nc(C(=O)N[C@H]2COc3ccc(Cl)c(F)c32)ccc1-n1cnc(C)c1
InChIKey: UTTKPRISWKRTNJ-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.81, ALogP 3.24, HBA 6, HBD 1, PSA 78.27, QED 0.72
Compound (SMILES): O=C(C[C@H](NCc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: ZJTUGHFBQAMQEE-YTTGMZPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 626.81, ALogP 3.93, HBA 6, HBD 3, PSA 116.91, QED 0.35
Compound (SMILES): CSc1nn2c(=O)cc(N3CCOC(C)C3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: FDRLQAARBPYKTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.49, ALogP 3.21, HBA 8, HBD 0, PSA 64.66, QED 0.57
Compound (SMILES): Cc1c(Cn2c(C)nn3c(=O)nc(N4CCOCC4)cc23)cccc1C(F)(F)F
InChIKey: JOMBLYKPBRRQBY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta-mediated AKT phosphorylation at serine 473 in PTEN deficient human MDA-MB-468 cells after 30 mins
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.4, ALogP 2.41, HBA 7, HBD 0, PSA 64.66, QED 0.67
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: MYRWGVLSDRMVLI-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 479.54, ALogP 3.49, HBA 4, HBD 4, PSA 90.46, QED 0.4
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
InChIKey: REYPFIVSWQHOLV-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 494.56, ALogP 3.07, HBA 5, HBD 5, PSA 116.48, QED 0.31
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIKey: DNHMKZCXTMRBSW-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 594.68, ALogP 4.83, HBA 6, HBD 5, PSA 128.79, QED 0.24
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC
InChIKey: HLLTZMHIGBVYGQ-GOTSBHOMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.61, ALogP 3.24, HBA 5, HBD 6, PSA 131.59, QED 0.24
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NCC
InChIKey: WMOYUNWNZFLZJG-ZEQRLZLVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at CCR2 in mouse monocytes assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 565.64, ALogP 3.63, HBA 5, HBD 6, PSA 131.59, QED 0.22
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIKey: ACFBGSHYQKWEDV-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 579.66, ALogP 4.02, HBA 5, HBD 6, PSA 131.59, QED 0.21
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCC1
InChIKey: JTCVGERMLBNBMZ-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 577.65, ALogP 3.73, HBA 5, HBD 5, PSA 122.8, QED 0.26
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCCC1
InChIKey: NYAVJXWOIUBMDR-UIOOFZCWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 591.67, ALogP 4.12, HBA 5, HBD 5, PSA 122.8, QED 0.25
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCOCC1
InChIKey: DAYLSQDBRZBIHR-UIOOFZCWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 607.67, ALogP 3.35, HBA 6, HBD 5, PSA 132.03, QED 0.25
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCNCC1
InChIKey: BJPIQCPLYKIQGT-UIOOFZCWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 606.69, ALogP 2.92, HBA 6, HBD 6, PSA 134.83, QED 0.22
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(C)C
InChIKey: NBZMSIJGWKARLR-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 536.64, ALogP 4.31, HBA 5, HBD 5, PSA 102.49, QED 0.26
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(C)(C)C
InChIKey: USMGPXSMSPNEMF-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 550.67, ALogP 4.7, HBA 5, HBD 5, PSA 102.49, QED 0.26
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NCc1ccccc1
InChIKey: KKJFYXKHSCMEHR-VMPREFPWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 584.68, ALogP 5.1, HBA 5, HBD 5, PSA 102.49, QED 0.18
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNc1n[nH]c2ccc(C(F)(F)F)cc12
InChIKey: UEHKODKHLIDMNG-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 491.56, ALogP 4.05, HBA 5, HBD 5, PSA 102.07, QED 0.28
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(N)cc(C(F)(F)F)c1
InChIKey: NAXALRVAGKOJOY-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.56, ALogP 3.07, HBA 5, HBD 5, PSA 116.48, QED 0.31
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: CEIILCAEYUCRNV-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 479.54, ALogP 4.09, HBA 4, HBD 4, PSA 90.46, QED 0.37
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(N)cc(C(F)(F)F)c1
InChIKey: WUKMKDNVSITAED-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.56, ALogP 3.67, HBA 5, HBD 5, PSA 116.48, QED 0.24
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(NC)cc(C(F)(F)F)c1
InChIKey: YGOCSXYXTZRMLB-GOTSBHOMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 508.59, ALogP 4.13, HBA 5, HBD 5, PSA 102.49, QED 0.28
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(NCC)cc(C(F)(F)F)c1
InChIKey: TUIOBZDXJNENJB-ZEQRLZLVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.61, ALogP 4.52, HBA 5, HBD 5, PSA 102.49, QED 0.25
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccc(C)cc3O)o2)c1
InChIKey: BHRLIDKUADGDQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human wild type PI3Kbeta expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 328.39, ALogP 4.05, HBA 6, HBD 1, PSA 68.38, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)c(O)c1
InChIKey: PEAJWCWLCZSBMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human wild type PI3Kbeta expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.36, ALogP 3.95, HBA 7, HBD 1, PSA 102.29, QED 0.42
Compound (SMILES): O=c1c2ccccc2sc2cc(O)cc(O)c12
InChIKey: TVQVSLHCXYDJAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 244.27, ALogP 2.83, HBA 4, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): CC(C)N1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: ZKTHVCNGEPTNPA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.46, ALogP 3.58, HBA 4, HBD 2, PSA 57.5, QED 0.55
Compound (SMILES): C=CCN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: BUCKBBWDNNWXMP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 361.45, ALogP 3.35, HBA 4, HBD 2, PSA 57.5, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CN(Cc2ccccc2)CC3)cc1
InChIKey: FVDLSLVXMKRWCG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 411.51, ALogP 4.37, HBA 4, HBD 2, PSA 57.5, QED 0.38
Compound (SMILES): COc1cccc(CN2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2)c1
InChIKey: UBEMSRXBHVFOPY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 441.53, ALogP 4.38, HBA 5, HBD 2, PSA 66.73, QED 0.34
Compound (SMILES): COc1ccc(CN2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2)cc1
InChIKey: LWEJQWKYQBTESX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 441.53, ALogP 4.38, HBA 5, HBD 2, PSA 66.73, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CN(Cc2ccncc2)CC3)cc1
InChIKey: KAMKDRYMMRSNMW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 412.49, ALogP 3.76, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): NC(=O)CCN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: XMGCUYASPMBGEV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 392.46, ALogP 2.04, HBA 5, HBD 3, PSA 100.59, QED 0.44
Compound (SMILES): NC(=O)CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: WEEHIWSMGLAONR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.43, ALogP 1.65, HBA 5, HBD 3, PSA 100.59, QED 0.46
Compound (SMILES): NC(=O)CCCN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: YXVLIVOYJOSCJS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 406.49, ALogP 2.43, HBA 5, HBD 3, PSA 100.59, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCNC3)cc1
InChIKey: PFWXMUCRDDIYGQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 321.38, ALogP 2.45, HBA 4, HBD 3, PSA 66.29, QED 0.51
Compound (SMILES): CN1CCc2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1
InChIKey: JVELXRPQMVXDDP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3)cc1
InChIKey: JRTPVXBTIBXZAF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 411.51, ALogP 4.37, HBA 4, HBD 2, PSA 57.5, QED 0.38
Compound (SMILES): CN(CC(=O)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)c1ccccc1
InChIKey: VJBKRSCZUMERCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced tango beta-arrestin recruitment preincubated for 30 mins prior S1P addition measured after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 537.62, ALogP 4.89, HBA 5, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: MWFYBAMREXCQRG-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced tango beta-arrestin recruitment preincubated for 30 mins prior S1P addition measured after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 504.97, ALogP 4.74, HBA 5, HBD 3, PSA 105.34, QED 0.27
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: WHRWTQQPTZHXRY-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced tango beta-arrestin recruitment preincubated for 30 mins prior S1P addition measured after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 488.52, ALogP 4.22, HBA 5, HBD 3, PSA 105.34, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cc1cnc[nH]1
InChIKey: DHHGEOKAXUKQCM-ZBLYBZFDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using tolbutamide as substrate by LC/MS/MS analysis
Measurement: IC50 < 205 nM (pChEMBL 6.688000202178955)
Descriptors: MW 498.56, ALogP 4.98, HBA 4, HBD 2, PSA 87.32, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)Cc1cnc[nH]1
InChIKey: KKOSHWJEFBAPQK-IBVKSMDESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using tolbutamide as substrate by LC/MS/MS analysis
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 484.53, ALogP 4.91, HBA 4, HBD 2, PSA 87.32, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cn1cncn1
InChIKey: PLUJPPMSHJDKIV-RLWLMLJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using tolbutamide as substrate by LC/MS/MS analysis
Measurement: IC50 = 2286 nM (pChEMBL 5.639999866485596)
Descriptors: MW 499.55, ALogP 4.31, HBA 6, HBD 1, PSA 89.35, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1
InChIKey: DJLRGOWWXNREJY-IBVKSMDESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using tolbutamide as substrate by LC/MS/MS analysis
Measurement: IC50 = 2187 nM (pChEMBL 5.659999847412109)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1
InChIKey: DJLRGOWWXNREJY-FNZWTVRRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using tolbutamide as substrate by LC/MS/MS analysis
Measurement: IC50 = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(C[C@H](Nc1cc(Cl)ncn1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: JXWXGOJNYYAPHJ-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 609.18, ALogP 3.82, HBA 7, HBD 2, PSA 114.01, QED 0.46
Compound (SMILES): O=C(C[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: GPCYKDRGWZBQPR-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 652.2, ALogP 4.93, HBA 7, HBD 2, PSA 131.37, QED 0.31
Compound (SMILES): O=C(C[C@H](Nc1nc(Cl)nc2[nH]ncc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: HJEUHGRWMSSEQS-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 649.2, ALogP 3.69, HBA 8, HBD 3, PSA 142.69, QED 0.33
Compound (SMILES): Cc1nc(N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)nc2nn[nH]c12
InChIKey: MBFCRDYWDVDSTF-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 629.77, ALogP 2.74, HBA 9, HBD 3, PSA 155.58, QED 0.36
Compound (SMILES): O=C(C[C@H](Nc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: ANADBRAXSNZKAI-YTTGMZPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 611.79, ALogP 4.85, HBA 5, HBD 3, PSA 104.02, QED 0.35
Compound (SMILES): O=C(C[C@H](Nc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: SEERNRBNLSYARJ-HKBQPEDESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 612.78, ALogP 4.25, HBA 6, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HTIZDEJHFFKNFM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 612.78, ALogP 4.98, HBA 6, HBD 2, PSA 110.87, QED 0.41
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: BIXIUWBEHSVRHZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 625.82, ALogP 4.94, HBA 5, HBD 2, PSA 104.88, QED 0.39
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: JEMFIEOMEUZLBA-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 643.81, ALogP 5.07, HBA 5, HBD 2, PSA 104.88, QED 0.37
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: VNEIOMNDWZJGGI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 611.79, ALogP 4.55, HBA 5, HBD 3, PSA 113.67, QED 0.38
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: ZSBCPISKGMREAX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 637.83, ALogP 4.92, HBA 6, HBD 2, PSA 110.33, QED 0.29
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: LXIFAYJFJACLAX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 622.81, ALogP 5.14, HBA 5, HBD 2, PSA 105.4, QED 0.3
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC3(CC2)OCCO3)cc2cn[nH]c12
InChIKey: SOQUHMYZFBIDNN-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 600.72, ALogP 3.82, HBA 6, HBD 2, PSA 120.1, QED 0.44
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC3(CC2)OCCO3)cc2cn[nH]c12
InChIKey: MAQJAQXVASMLEV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 587.68, ALogP 3.87, HBA 7, HBD 2, PSA 126.09, QED 0.46
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C)CC2)cc2cn[nH]c12
InChIKey: LGPJPEYOSHPRNS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.71, ALogP 4.72, HBA 4, HBD 2, PSA 101.64, QED 0.46
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCCCC2)cc2cn[nH]c12
InChIKey: AUTQAANXFXOHQX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 529.64, ALogP 4.51, HBA 5, HBD 2, PSA 107.63, QED 0.51
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCCCC2)cc2cn[nH]c12
InChIKey: CQCUUUUUBQFHBT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 542.68, ALogP 4.47, HBA 4, HBD 2, PSA 101.64, QED 0.48
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(C(=O)CC(Cc3ccc4[nH]ncc4c3)C(=O)N3CCC(N4CCCCC4)CC3)CC2)O1
InChIKey: CKYJFRMGHIKMOC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 598.75, ALogP 4.67, HBA 6, HBD 2, PSA 110.87, QED 0.43
Compound (SMILES): O=C(CC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC2(CC1)OCCO2)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: KIQBAKVXBSIOOL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 586.69, ALogP 3.52, HBA 6, HBD 2, PSA 120.1, QED 0.46
Compound (SMILES): Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: BIXIUWBEHSVRHZ-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 625.82, ALogP 4.94, HBA 5, HBD 2, PSA 104.88, QED 0.39
Compound (SMILES): Cc1cc(C[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: BIXIUWBEHSVRHZ-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 625.82, ALogP 4.94, HBA 5, HBD 2, PSA 104.88, QED 0.39
Compound (SMILES): Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: JEMFIEOMEUZLBA-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 643.81, ALogP 5.07, HBA 5, HBD 2, PSA 104.88, QED 0.37
Compound (SMILES): Cc1cc(C[C@H](CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: JEMFIEOMEUZLBA-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 643.81, ALogP 5.07, HBA 5, HBD 2, PSA 104.88, QED 0.37
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(OC)cc(C(F)(F)F)c1
InChIKey: XXSYYROUPIQINM-GOTSBHOMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 509.57, ALogP 4.1, HBA 5, HBD 4, PSA 99.69, QED 0.32
Compound (SMILES): O=C(/C=C/C=C/c1ccc(O)c(O)c1)N1CCCCC1
InChIKey: ZSGNXVFMAMFAQY-YPCIICBESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 273.33, ALogP 2.68, HBA 3, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C=C/C(=O)N2CCCCC2)cc1OC(C)=O
InChIKey: FRTBVNGOQKIFQJ-KBXRYBNXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 357.41, ALogP 3.12, HBA 5, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): CCOC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: KQDXOQJALDYLMO-GGWOSOGESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 246.26, ALogP 2.55, HBA 4, HBD 0, PSA 44.76, QED 0.47
Compound (SMILES): O=C(C1C=CC(c2ccc3c(c2)OCO3)C(/C=C/c2ccc3c(c2)OCO3)C1C(=O)N1CCCCC1)N1CCCCC1
InChIKey: ZUHSRZLUGOUPFT-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.69, ALogP 5.38, HBA 6, HBD 0, PSA 77.54, QED 0.45
Compound (SMILES): CCCNC(=O)CCCCc1ccc2c(c1)OCO2
InChIKey: BFZBWOAXKFBPAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 2.65, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCCCNC(=O)CCCCc1ccc2c(c1)OCO2
InChIKey: YTOOMKJALGXNCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 277.36, ALogP 3.04, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CN1CCN(C(=O)CCCCc2ccc3c(c2)OCO3)CC1
InChIKey: CSHXRRXPDIERTP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.39, ALogP 1.9, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COC(=O)CCCCc1ccc2c(c1)OCO2
InChIKey: BPTGDQHLMKVBQQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 236.27, ALogP 2.3, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): CCOC(=O)CCCCc1ccc2c(c1)OCO2
InChIKey: IUGNSWHLJPFTJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 250.29, ALogP 2.69, HBA 4, HBD 0, PSA 44.76, QED 0.57
Compound (SMILES): CNc1nnc(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)s1
InChIKey: WZIDKJKMKMKBMO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 368.42, ALogP 2.23, HBA 9, HBD 1, PSA 98.73, QED 0.58
Compound (SMILES): CCNc1nnc(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)s1
InChIKey: GWOZCKNTUOJLEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.45, ALogP 2.62, HBA 9, HBD 1, PSA 98.73, QED 0.55
Compound (SMILES): Cc1noc2c(Cc3ccccc3)nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c12
InChIKey: PMQCAEHTHMQRHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 430.49, ALogP 3.93, HBA 9, HBD 1, PSA 98.73, QED 0.44
Compound (SMILES): CNc1nnc(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)s1
InChIKey: QUAKYPDJWYQIGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.42, ALogP 2.13, HBA 11, HBD 1, PSA 141.87, QED 0.37
Compound (SMILES): CCNc1nnc(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)s1
InChIKey: GNUDVCVLSQWNLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.45, ALogP 2.52, HBA 11, HBD 1, PSA 141.87, QED 0.35
Compound (SMILES): Cc1noc2c(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c12
InChIKey: RHRCRBLQCAWGCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.49, ALogP 3.84, HBA 11, HBD 1, PSA 141.87, QED 0.27
Compound (SMILES): CNc1nnc(Cn2nc(Cc3ccc(OC)cc3)c3onc(C)c3c2=O)s1
InChIKey: WFMLRFLLZNEXJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 398.45, ALogP 2.23, HBA 10, HBD 1, PSA 107.96, QED 0.53
Compound (SMILES): CCNc1nnc(Cn2nc(Cc3ccc(OC)cc3)c3onc(C)c3c2=O)s1
InChIKey: GDHMGLCXYGJRSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.48, ALogP 2.62, HBA 10, HBD 1, PSA 107.96, QED 0.49
Compound (SMILES): COc1ccc(Cc2nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c3c(C)noc23)cc1
InChIKey: UERBDHSITOFBTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.52, ALogP 3.94, HBA 10, HBD 1, PSA 107.96, QED 0.39