lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc(Cl)nn2)c2cc(C(C)C)nn12
InChIKey: AONRSMASUDPLCX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 302.77, ALogP 3.58, HBA 5, HBD 0, PSA 52.31, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(=O)[nH]n2)c2cc(C(C)C)nn12
InChIKey: YZAZZPQKKOHZMF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 284.32, ALogP 2.22, HBA 5, HBD 1, PSA 72.28, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(C(C)C)nn12
InChIKey: KWDQBWJHNXTHPY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 374.44, ALogP 3.74, HBA 6, HBD 0, PSA 61.42, QED 0.53
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2)c2cc(C(C)C)nn12
InChIKey: CRHPWLQRMNZHDW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 286.33, ALogP 2.08, HBA 5, HBD 1, PSA 67.99, QED 0.94
Compound (SMILES): COc1ccc(C2=NN(Cc3ccccc3)C(=O)CC2)c2cc(C(C)C)nn12
InChIKey: DAZLPJKWBKLVOK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.46, ALogP 3.99, HBA 5, HBD 0, PSA 59.2, QED 0.68
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OC(F)(F)F)cc2)c1)C(=O)O
InChIKey: BCZXWVFNOOINGV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.4, ALogP 4.18, HBA 4, HBD 2, PSA 84.86, QED 0.63
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2cccc(Oc3ccccc3)c2)c1)C(=O)O
InChIKey: KIBDJNDHJITXMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccccc2Oc2ccccc2)c1)C(=O)O
InChIKey: RAOVZDHGUXLDBH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2cccc(-c3ccccc3)c2)c1)C(=O)O
InChIKey: ZDLLLSMGUYNIKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 417.51, ALogP 4.95, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccccc2-c2ccccc2)c1)C(=O)O
InChIKey: ZZZOPDYSYWKLLT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.51, ALogP 4.95, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OCc3ccccc3)cc2)c1)C(=O)O
InChIKey: QXNHXQDADKHRRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.53, ALogP 4.86, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OCCc3ccccc3)cc2)c1)C(=O)O
InChIKey: GFYXAMCIIBYSOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 461.56, ALogP 4.9, HBA 4, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O
InChIKey: AWMUDSVYMAZNQC-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.49, ALogP 5.21, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)c1)C(=O)O
InChIKey: DPMJMRCDAHDVSG-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.95, ALogP 5.72, HBA 4, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccc(Br)cc3)cc2)c1)C(=O)O
InChIKey: SLSLHZJNGCVCPJ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.4, ALogP 5.83, HBA 4, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)[C@]3(CCCNC3)CNC4=O)n2)cn1
InChIKey: WEUREPGHRFDCFG-DEOSSOPVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 448.53, ALogP 2.31, HBA 7, HBD 3, PSA 114.05, QED 0.48
Compound (SMILES): COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)[C@@]3(CCCNC3)CNC4=O)n2)cn1
InChIKey: WEUREPGHRFDCFG-XMMPIXPASA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.53, ALogP 2.31, HBA 7, HBD 3, PSA 114.05, QED 0.48
Compound (SMILES): O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cccnc4)n3)cc21
InChIKey: JCLSXGVSKDLMEO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.42, ALogP 1.9, HBA 5, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): O=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4cccnc4)n3)cc21
InChIKey: JCLSXGVSKDLMEO-FQEVSTJZSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 360.42, ALogP 1.9, HBA 5, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): O=C1NC[C@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4cccnc4)n3)cc21
InChIKey: JCLSXGVSKDLMEO-HXUWFJFHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 360.42, ALogP 1.9, HBA 5, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): CCC(CC)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: MTOKNUCBIPKXEZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.81, ALogP 1.74, HBA 5, HBD 2, PSA 96.85, QED 0.83
Compound (SMILES): CCCCCCNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: AVXMCRMRXVBJIW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 350.81, ALogP 1.88, HBA 5, HBD 2, PSA 96.85, QED 0.74
Compound (SMILES): CCCCCNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: QXFYAUMFJUGXTJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.78, ALogP 1.49, HBA 5, HBD 2, PSA 96.85, QED 0.78
Compound (SMILES): O=C(NCC1CCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: IMCCOPOXIDIESM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.82, ALogP 1.88, HBA 5, HBD 2, PSA 96.85, QED 0.87
Compound (SMILES): CCCOCCNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: KLYAPMSXYDSFLQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.78, ALogP 0.73, HBA 6, HBD 2, PSA 106.08, QED 0.71
Compound (SMILES): O=C(NCC1CCOCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: OXFSRHQNNIQONS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.79, ALogP 0.73, HBA 6, HBD 2, PSA 106.08, QED 0.83
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: JYZZNJRSHOLLNY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 370.8, ALogP 1.55, HBA 5, HBD 2, PSA 96.85, QED 0.71
Compound (SMILES): Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: OQSDMODVPPINQQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 406.87, ALogP 1.4, HBA 7, HBD 2, PSA 106.22, QED 0.75
Compound (SMILES): CCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: MZHBPPLYAAFCPD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.9, ALogP 1.88, HBA 7, HBD 2, PSA 106.22, QED 0.72
Compound (SMILES): CC(C)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: QNLZWZWRHWSHBM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.95, ALogP 2.52, HBA 7, HBD 2, PSA 106.22, QED 0.66
Compound (SMILES): COCCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: RBAADOGLQCDEJX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 450.92, ALogP 1.51, HBA 8, HBD 2, PSA 115.45, QED 0.62
Compound (SMILES): Cc1ccc(-n2ncc(=O)[nH]c2=O)cc1C(=O)NCC1(O)CCCCCC1
InChIKey: SYJYUDJKBRSOPV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.43, ALogP 1.04, HBA 6, HBD 3, PSA 117.08, QED 0.69
Compound (SMILES): O=C1NCC2(CCCC2)c2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)n3)cc21
InChIKey: QQKYFJMFTLSOKW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 395.47, ALogP 4.24, HBA 4, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): NCC1CNC(=O)c2cc(-c3ccnc(-c4cnc5ccccc5c4)c3)nn21
InChIKey: ZAVPLUDVERDQKO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.42, ALogP 2.4, HBA 6, HBD 2, PSA 98.72, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2.O=C(O)C(F)(F)F
InChIKey: WILASHFSCPOODJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 630.7, ALogP 6.06, HBA 7, HBD 3, PSA 130.09, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2.O=C(O)C(F)(F)F
InChIKey: NXMNEMZQCUWYLO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 630.7, ALogP 6.06, HBA 7, HBD 3, PSA 130.09, QED 0.17
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2.O=C(O)C(F)(F)F
InChIKey: MPWQZRYFGOUFCB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 762.86, ALogP 6.11, HBA 10, HBD 3, PSA 157.78, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2.O=C(O)C(F)(F)F
InChIKey: XIQAOZHTIGTCBE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 762.86, ALogP 6.11, HBA 10, HBD 3, PSA 157.78, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2.O=C(O)C(F)(F)F
InChIKey: WBTLDDUMYWCDNB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 762.86, ALogP 6.11, HBA 10, HBD 3, PSA 157.78, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)C2.O=C(O)C(F)(F)F
InChIKey: ZHXJGTWCMFAFFZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 762.86, ALogP 6.11, HBA 10, HBD 3, PSA 157.78, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2
InChIKey: PJGYNGUMVCKFGH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 776.89, ALogP 6.19, HBA 11, HBD 2, PSA 146.78, QED 0.07
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2
InChIKey: WWDLQJMCKHQUJJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 776.89, ALogP 6.19, HBA 11, HBD 2, PSA 146.78, QED 0.07
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2
InChIKey: ILJPDTWUECJVGE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 776.89, ALogP 6.19, HBA 11, HBD 2, PSA 146.78, QED 0.07
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)C2
InChIKey: FKTHCDIXZKIHTP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 776.89, ALogP 6.19, HBA 11, HBD 2, PSA 146.78, QED 0.07
Compound (SMILES): Cc1c2c(n3c1CCCN1CCC[C@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: WQTXERXALASGRT-SFHVURJKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 434.58, ALogP 3.86, HBA 5, HBD 2, PSA 80.36, QED 0.71
Compound (SMILES): Cc1c2c(n3c1CCCN1CCCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: VNNXUBVMSLWQDG-LJQANCHMSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 448.61, ALogP 4.25, HBA 5, HBD 2, PSA 80.36, QED 0.68
Compound (SMILES): Cc1c2c(n3c1CCCN1CCOC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: WCKJSDUJHUSOFY-SFHVURJKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 450.58, ALogP 3.1, HBA 6, HBD 2, PSA 89.59, QED 0.7
Compound (SMILES): Cc1c2c(n3c1CCCN1CCNC[C@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: QUTUOMOTKKHOMM-SFHVURJKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 3324 nM (pChEMBL 5.480000019073486)
Descriptors: MW 449.6, ALogP 2.67, HBA 6, HBD 3, PSA 92.39, QED 0.62
Compound (SMILES): CC(=O)N1CCN2CCCc3c(C)c4c(n3-c3ccc(C(N)=O)c(c3)NC[C@H]2C1)CC(C)(C)CC4=O
InChIKey: XCDOJFUINLERIX-FQEVSTJZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 491.64, ALogP 2.93, HBA 6, HBD 2, PSA 100.67, QED 0.64
Compound (SMILES): Cc1c2c(n3c1CCCN1CC[C@H](CNc4cc-3ccc4C(N)=O)C1)CC(C)(C)CC2=O
InChIKey: HIBZKCZRHCXVEZ-QGZVFWFLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.58, ALogP 3.72, HBA 5, HBD 2, PSA 80.36, QED 0.72
Compound (SMILES): Cc1c2c(n3c1CCCN1CC[C@@H](CNc4cc-3ccc4C(N)=O)C1)CC(C)(C)CC2=O
InChIKey: HIBZKCZRHCXVEZ-KRWDZBQOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.58, ALogP 3.72, HBA 5, HBD 2, PSA 80.36, QED 0.72
Compound (SMILES): Cc1c2c(n3c1CCCN1C[C@H](O)C[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: IRRAGNCOBFDJHT-QZTJIDSGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.58, ALogP 2.83, HBA 6, HBD 3, PSA 100.59, QED 0.62
Compound (SMILES): Cc1c2c(n3c1CCCN1C[C@@H](F)C[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: RWRRZRNJYYDDSN-FUHWJXTLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 452.57, ALogP 3.81, HBA 5, HBD 2, PSA 80.36, QED 0.69
Compound (SMILES): CC(=O)N[C@H]1C[C@@H]2CNc3cc(ccc3C(N)=O)-n3c(c(C)c4c3CC(C)(C)CC4=O)CCCN2C1
InChIKey: HZDWFQUZDJXVGH-AZUAARDMSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.64, ALogP 2.98, HBA 6, HBD 3, PSA 109.46, QED 0.6
Compound (SMILES): Cc1c2c(n3c1CCCN1C[C@@H](N4CCCC4)C[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: KCPDMECDZBEUSJ-YADHBBJMSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.69, ALogP 3.94, HBA 6, HBD 2, PSA 83.6, QED 0.65
Compound (SMILES): Cc1c2c(n3c1CCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: RDMHQPHJLYRGIZ-QGZVFWFLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.56, ALogP 3.47, HBA 5, HBD 2, PSA 80.36, QED 0.74
Compound (SMILES): Cc1c2c(n3c1CCCCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: RPEZFJINCXMCIT-LJQANCHMSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.61, ALogP 4.25, HBA 5, HBD 2, PSA 80.36, QED 0.68
Compound (SMILES): Cc1c2c(n3c1CCC(=O)N1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: CQXLACSOWMIHAJ-QGZVFWFLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 448.57, ALogP 3.39, HBA 5, HBD 2, PSA 97.43, QED 0.7
Compound (SMILES): Cc1c2c(n3c1CCCN1CCCC[C@@H]1[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: ZDILAMLZSXMAPA-FDDCHVKYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 462.64, ALogP 4.64, HBA 5, HBD 2, PSA 80.36, QED 0.65
Compound (SMILES): Cc1c2c(n3c1CCCN1CC[C@@H](C1)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: NHCNVEVTLZEMMH-INIZCTEOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 420.56, ALogP 3.47, HBA 5, HBD 2, PSA 80.36, QED 0.74
Compound (SMILES): Cc1c2c(n3c1CCCN1CCC[C@@H](C1)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: PWJSZCCBSVIOCL-KRWDZBQOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 434.58, ALogP 3.86, HBA 5, HBD 2, PSA 80.36, QED 0.71
Compound (SMILES): NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2c(O)cccc2F)s1
InChIKey: GWLORBQSEANZMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.55, ALogP 5.11, HBA 6, HBD 2, PSA 91.81, QED 0.42
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WIYFQNKIVFKELN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.35, ALogP 3.37, HBA 5, HBD 1, PSA 78.93, QED 0.8
Compound (SMILES): O=C(NCc1ccc(Cc2ccccc2)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
InChIKey: IHEGKZYHPRGYTG-WXFUMESZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.03, ALogP 3.69, HBA 5, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): O=C(NCc1ccc(Cc2ccccc2Cl)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
InChIKey: QJJJSNAMXUUQGO-WXFUMESZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 533.48, ALogP 4.35, HBA 5, HBD 3, PSA 89.87, QED 0.4
Compound (SMILES): O=C(NCc1ccc(Cc2cccc(Cl)c2)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
InChIKey: RDUHYELMPPBCIZ-WXFUMESZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 533.48, ALogP 4.35, HBA 5, HBD 3, PSA 89.87, QED 0.4
Compound (SMILES): O=C(NCc1ccc(Cc2ccc(Cl)cc2)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
InChIKey: XLNMIZGBZLNWEW-WXFUMESZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 533.48, ALogP 4.35, HBA 5, HBD 3, PSA 89.87, QED 0.4
Compound (SMILES): COc1ccccc1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)s1
InChIKey: NZPYWYNYKTVXIG-QLBJFCOMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.06, ALogP 3.7, HBA 6, HBD 3, PSA 99.1, QED 0.39
Compound (SMILES): O=C(NCc1ccc(Cc2ccsc2)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
InChIKey: JYOSRYVNCDIZDP-YPAWHYETSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.06, ALogP 3.76, HBA 6, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): O=C(NCc1ccc(Cn2ccnc2)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
InChIKey: YKRFVVAVWAADJP-NJDAHSKKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 489, ALogP 2.35, HBA 7, HBD 3, PSA 107.69, QED 0.45
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)s1
InChIKey: FYWKHBUXBKRZTF-LGPLSSKUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 553.08, ALogP 3.81, HBA 7, HBD 3, PSA 107.69, QED 0.31
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccnc2)s1
InChIKey: VLPUVRSYGZOYBD-QJBRXVLMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.63, ALogP 2.55, HBA 8, HBD 3, PSA 120.58, QED 0.33
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2ccncc2)s1
InChIKey: CYDLJEATMMSHLH-QJBRXVLMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 519.63, ALogP 2.55, HBA 8, HBD 3, PSA 120.58, QED 0.33
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2ccccn2)s1
InChIKey: VUWGWIHIMXGVLJ-QJBRXVLMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.63, ALogP 2.55, HBA 8, HBD 3, PSA 120.58, QED 0.33
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccs2)s1
InChIKey: BKRSALHFUQRNDH-MXNGKVSJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.67, ALogP 3.22, HBA 8, HBD 3, PSA 107.69, QED 0.33
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2nccs2)s1
InChIKey: UHOWMAXXCAHFSD-HRUVVLKGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 525.66, ALogP 2.61, HBA 9, HBD 3, PSA 120.58, QED 0.33
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2csc(N)n2)s1
InChIKey: QPCJRMTVZKFMEM-YPAWHYETSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.67, ALogP 2.19, HBA 10, HBD 4, PSA 146.6, QED 0.27
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)s1
InChIKey: JTTWBGCNSJRKAJ-DNQXCXABSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 490.59, ALogP 2.33, HBA 7, HBD 3, PSA 107.69, QED 0.37
Compound (SMILES): O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIKey: WUYPHGYWSOTGQB-FGZHOGPDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 544.56, ALogP 3.05, HBA 7, HBD 3, PSA 107.69, QED 0.33
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIKey: PSJYOQDMBWMKPS-UBFVSLLYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 444.53, ALogP 3.06, HBA 4, HBD 3, PSA 89.87, QED 0.52
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1
InChIKey: WUEANMGDSFAGIX-TWJOJJKGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.54, ALogP 2.93, HBA 5, HBD 3, PSA 113.66, QED 0.49
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cn1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: VHLJYOGZTWEPBQ-HEYJASKDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.96, ALogP 3.1, HBA 5, HBD 3, PSA 102.76, QED 0.48
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)nc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: KFPKPRXWALTBIY-HEYJASKDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 479.96, ALogP 3.1, HBA 5, HBD 3, PSA 102.76, QED 0.48
Compound (SMILES): N#Cc1ccccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccc(Cl)c2)CC1
InChIKey: VLLNFQMALDCSKE-OPWSDZRHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.02, ALogP 2.63, HBA 6, HBD 3, PSA 116.9, QED 0.53
Compound (SMILES): N#Cc1ccccc1N1CC2C(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCC[C@@H]3c3ccccc3)C2C1
InChIKey: FYCCRMRLTSEKNW-BFBAZJPSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.56, ALogP 1.44, HBA 6, HBD 3, PSA 116.9, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccccc2C#N)CCC1CNC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIKey: IAOSMUWRBDUJHV-IPGFOAOFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.6, ALogP 2.22, HBA 6, HBD 3, PSA 116.9, QED 0.55
Compound (SMILES): C[C@H]1CN(c2ccccc2C#N)CCC1CNC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIKey: IAOSMUWRBDUJHV-PBTBAKQDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 490.6, ALogP 2.22, HBA 6, HBD 3, PSA 116.9, QED 0.55
Compound (SMILES): O=C(NCc1ccc(-c2cccnc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIKey: BJJLXZDUELMSPM-WXFUMESZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.52, ALogP 2.45, HBA 5, HBD 3, PSA 102.76, QED 0.52
Compound (SMILES): O=C(NCc1ccc(-c2ccncc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIKey: VKDMDRYKYJWDCY-WXFUMESZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.52, ALogP 2.45, HBA 5, HBD 3, PSA 102.76, QED 0.52
Compound (SMILES): N#Cc1cnccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1
InChIKey: SJQXVRGUEYPOEU-UBFVSLLYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.53, ALogP 2.32, HBA 6, HBD 3, PSA 126.55, QED 0.49
Compound (SMILES): O=C(NCc1ccc(-c2cccs2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIKey: CBXDOGJFBOSHAQ-YMPZKCBVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.56, ALogP 3.12, HBA 5, HBD 3, PSA 89.87, QED 0.52
Compound (SMILES): O=C(NCc1ccc(-c2ccsc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIKey: NKWXCGAGOWWEKI-DNVJHFABSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.56, ALogP 3.12, HBA 5, HBD 3, PSA 89.87, QED 0.52
Compound (SMILES): N#Cc1sccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1
InChIKey: XSCNNNHNWAMXEJ-GMKZXUHWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.57, ALogP 2.99, HBA 6, HBD 3, PSA 113.66, QED 0.49
Compound (SMILES): O=C(NCc1ccc(-c2ccon2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIKey: QPPFZYFEMYRULM-YPAWHYETSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.48, ALogP 2.04, HBA 6, HBD 3, PSA 115.9, QED 0.52
Compound (SMILES): O=C(NCc1ccc(-c2csnn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: SPQHREUOQGSXDC-RWLBOTFQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.98, ALogP 2.56, HBA 7, HBD 3, PSA 115.65, QED 0.47
Compound (SMILES): O=C(NCc1ccc(-c2cscn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: BPPYDGBKCQJTDJ-HRUVVLKGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 485.99, ALogP 3.17, HBA 6, HBD 3, PSA 102.76, QED 0.48
Compound (SMILES): O=C(NCc1ccc(-c2nccs2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: UPMBREJNUQUXSR-RWLBOTFQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 485.99, ALogP 3.17, HBA 6, HBD 3, PSA 102.76, QED 0.48
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccc(Cl)c2)cc1
InChIKey: RYVDXBBSZXFYKP-HUHKAINZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 533.03, ALogP 3.69, HBA 6, HBD 3, PSA 107.69, QED 0.34
Compound (SMILES): O=C(NCc1ccc(-n2ccnc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: NYBABYXZJXGVBV-HRUVVLKGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 468.94, ALogP 2.23, HBA 6, HBD 3, PSA 107.69, QED 0.49
Compound (SMILES): O=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: BXLWVAKSQMYQKF-HRUVVLKGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.94, ALogP 2.23, HBA 6, HBD 3, PSA 107.69, QED 0.49
Compound (SMILES): O=C(NCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: DKSGYTMSPMXKJU-HEYJASKDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.03, ALogP 3.69, HBA 5, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)Nc1cccc2ccc(O)cc12
InChIKey: JEIXXLGXDSVBFJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 346.31, ALogP 5.21, HBA 2, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccc2ccc(O)cc12
InChIKey: LHGZNGWJOMYGDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 346.31, ALogP 5.21, HBA 2, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc2ccc(O)cc12
InChIKey: YWBIXRPISDZDFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 346.31, ALogP 5.21, HBA 2, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cccc2ccc(O)cc12
InChIKey: ZZRAIFAJILLITB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 312.76, ALogP 4.84, HBA 2, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: UKSPICJTNWQCOC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 312.76, ALogP 4.84, HBA 2, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc2ccc(O)cc12
InChIKey: QMDXAPAIOBUAGC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 312.76, ALogP 4.84, HBA 2, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: JCBUZWRPLCATEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 292.34, ALogP 4.5, HBA 2, HBD 3, PSA 61.36, QED 0.65
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccc2ccc(O)cc12
InChIKey: GZFMFMWSIJNSNG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 296.3, ALogP 4.33, HBA 2, HBD 3, PSA 61.36, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: BXPQTDGUQHQCEM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 308.34, ALogP 4.2, HBA 3, HBD 3, PSA 70.59, QED 0.68
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccc2ccc(O)cc12
InChIKey: DLVDOCMHOHXYPN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 323.31, ALogP 4.1, HBA 4, HBD 3, PSA 104.5, QED 0.5
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: GCGBGQVKVAPXFI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 320.35, ALogP 4.39, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cccc2ccc(O)cc12
InChIKey: SLFDNJIBKLVRJY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.21, ALogP 4.95, HBA 2, HBD 3, PSA 61.36, QED 0.61
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: GYOOMBBXBUHKIE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 350.37, ALogP 4.37, HBA 4, HBD 3, PSA 87.66, QED 0.61