lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc1C)C2
InChIKey: PSHRSSJDIYJFKV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 682.63, ALogP 7.18, HBA 6, HBD 2, PSA 114.04, QED 0.18
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4OC)CC3)cc1C)C2
InChIKey: XENJXGHXECYFJQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 643.76, ALogP 5.88, HBA 7, HBD 2, PSA 123.27, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4C)CC3)cc1C)C2
InChIKey: DZKHLYDWDBASTJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 627.76, ALogP 6.18, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): Cc1cc(CC2(NC(=O)NS(=O)(=O)c3ccccc3Cl)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O
InChIKey: LKOISZAXLYFGBX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 757.11, ALogP 7, HBA 7, HBD 2, PSA 126.93, QED 0.17
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4Cl)CC3)cc1C)C2
InChIKey: PCLWJUJMRVQZIB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 648.18, ALogP 6.52, HBA 6, HBD 2, PSA 114.04, QED 0.2
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(C)cc4)CC3)cc1C)C2
InChIKey: GZUJZKPLOOONAG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 627.76, ALogP 6.18, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccc(Cl)cc4Cl)CC3)cc1C)C2
InChIKey: OZTSYOSVXGXUQE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 617.57, ALogP 7.85, HBA 4, HBD 1, PSA 67.87, QED 0.2
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccccc4Cl)CC3)cc1C)C2
InChIKey: SUOOYPVWZSKUFH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 583.13, ALogP 7.19, HBA 4, HBD 1, PSA 67.87, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4cc(C(=O)O)ccc4OC)CC3)cc1C)C2
InChIKey: QBRGFZUSMJJNHL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 622.72, ALogP 6.25, HBA 6, HBD 2, PSA 114.4, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ncccc4OC)CC3)cc1C)C2
InChIKey: CSDINQGUAHRGDL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 579.7, ALogP 5.94, HBA 6, HBD 1, PSA 89.99, QED 0.24
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccccc4OC)CC3)cc1C)C2
InChIKey: PPXIWRONUIERNK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 578.71, ALogP 6.55, HBA 5, HBD 1, PSA 77.1, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CC(C)NC(=O)Cc3ccccc3OC)cc1C)C2=O
InChIKey: HPAXCHSSDJKBCU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 567.69, ALogP 5.8, HBA 6, HBD 1, PSA 89.99, QED 0.25
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CCNC(=O)Cc3ccccc3OC)cc1C)C2=O
InChIKey: ZWBDUXHGKGRKRI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 553.66, ALogP 5.41, HBA 6, HBD 1, PSA 89.99, QED 0.27
Compound (SMILES): COc1ccccc1CC(=O)NCCc1ccc(N2Cc3c(c(OCC(F)(F)F)c4ccccc4c3OCC(F)(F)F)C2=O)c(C)c1
InChIKey: ROHDIUCFQXZBRB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 660.61, ALogP 7.1, HBA 5, HBD 1, PSA 77.1, QED 0.17
Compound (SMILES): COc1ccccc1CC(=O)NCCc1ccc(N2Cc3c(c(OC(F)F)c4ccccc4c3OC(F)F)C2=O)c(C)c1
InChIKey: HPAJWUAHSBIALK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 596.58, ALogP 6.42, HBA 5, HBD 1, PSA 77.1, QED 0.2
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CCNC(=O)Cc3ccccc3OC)cc1C)C2
InChIKey: BPNODZGGZHIYEJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 552.67, ALogP 6.02, HBA 5, HBD 1, PSA 77.1, QED 0.25
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(F)cc4)CC3)cc1C)C2
InChIKey: INHMDKGABSBKNR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 631.73, ALogP 6.01, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4cccc(Cl)c4Cl)CC3)cc1C)C2
InChIKey: UCVTWXSYIUJCNM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 682.63, ALogP 7.18, HBA 6, HBD 2, PSA 114.04, QED 0.18
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(C)cccc4C)CC3)cc1C)C2
InChIKey: BHZQADXHKGWFSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 641.79, ALogP 6.49, HBA 6, HBD 2, PSA 114.04, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: DWSOSXURKHROCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 432.8, ALogP 4.2, HBA 4, HBD 1, PSA 80.67, QED 0.79
Compound (SMILES): Nc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: UBMHUOWYROYDAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 369.73, ALogP 4.38, HBA 3, HBD 2, PSA 72.55, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: SRZRYXSPNGRFHP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.82, ALogP 4.17, HBA 4, HBD 2, PSA 92.7, QED 0.73
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccc(CO)cc3)c2OC1C(F)(F)F
InChIKey: LPUGRUAXJGJCMX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 384.74, ALogP 4.29, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccc(O)cc3)c2OC1C(F)(F)F
InChIKey: JDTBZAHAUIUATQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370.71, ALogP 4.5, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccc(C(=O)O)cc3)c2OC1C(F)(F)F
InChIKey: NFHVCPLGEDPFFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.72, ALogP 4.5, HBA 3, HBD 2, PSA 83.83, QED 0.8
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccc(F)cc3)c2OC1C(F)(F)F
InChIKey: JJWCCMOALVRLLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 372.7, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccc(Cl)cc3)c2OC1C(F)(F)F
InChIKey: NENVFGXZTXDKIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.16, ALogP 5.45, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: FKRGMKAZITYKGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.74, ALogP 5.11, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CCc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: IEWFZNLCMANOLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 382.77, ALogP 5.36, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CCOc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: YHXZNEINGMVCBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 398.76, ALogP 5.2, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: WPYQXCORZGBFKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 75900 nM (pChEMBL 4.119999885559082)
Descriptors: MW 414.83, ALogP 5.91, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CC(C)Cc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: JNEDVCOEBJNUCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 410.82, ALogP 6, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1F
InChIKey: SVSFRUVDCJWHOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 386.73, ALogP 5.25, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1C
InChIKey: DJARNOZMDSUMPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.76, ALogP 5.12, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): CC(COc1ccc(/C=C\c2ccccc2)cc1)[N+](C)(C)C.[I-]
InChIKey: BYWAIYMZODCNFQ-GMFCBQQYSA-M
Target: Neuronal acetylcholine receptor subunit beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17787
Assay: Binding affinity to beta2 nAChR
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 296.43, ALogP 4.33, HBA 1, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCC1CC1
InChIKey: YUZWKYFHKYQPMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.6, ALogP 3.36, HBA 8, HBD 1, PSA 93.48, QED 0.48
Compound (SMILES): CC1(COc2cc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)ccc2NC(=O)CN2CCOCC2)COC1
InChIKey: ZNRCBKKFSNMJEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 549.62, ALogP 2.98, HBA 9, HBD 1, PSA 102.71, QED 0.45
Compound (SMILES): COc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: OWQIHYNKDOPWGC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 479.53, ALogP 2.58, HBA 8, HBD 1, PSA 93.48, QED 0.58
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1O
InChIKey: UAFBQETUXPWPCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 465.51, ALogP 2.27, HBA 8, HBD 2, PSA 104.48, QED 0.55
Compound (SMILES): CCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: RMKWCFQVLOKCHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 493.56, ALogP 2.97, HBA 8, HBD 1, PSA 93.48, QED 0.54
Compound (SMILES): CC(C)Oc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: BHXYWMKHQZDQLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 507.59, ALogP 3.35, HBA 8, HBD 1, PSA 93.48, QED 0.52
Compound (SMILES): CC(C)COc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: JNRPKMKRMUTLDI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 521.61, ALogP 3.6, HBA 8, HBD 1, PSA 93.48, QED 0.48
Compound (SMILES): C=CCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: NGMBEJKZRRVAGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 505.57, ALogP 3.13, HBA 8, HBD 1, PSA 93.48, QED 0.47
Compound (SMILES): NC(=O)COc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: NRYHBUTVWHDFLY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 522.56, ALogP 1.43, HBA 9, HBD 2, PSA 136.57, QED 0.45
Compound (SMILES): COCCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: PHVKARUHFBKTID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 523.59, ALogP 2.59, HBA 9, HBD 1, PSA 102.71, QED 0.42
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCCN1CCCC1
InChIKey: LOJHKQZDDWPDJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 562.67, ALogP 3.04, HBA 9, HBD 1, PSA 96.72, QED 0.42
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCC1CCC1
InChIKey: HWVZGRVXWDKHFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 533.63, ALogP 3.75, HBA 8, HBD 1, PSA 93.48, QED 0.47
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCCC1CC1
InChIKey: ANYPGTJVYHIIEM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 533.63, ALogP 3.75, HBA 8, HBD 1, PSA 93.48, QED 0.44
Compound (SMILES): CC1(COc2cc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)ccc2NC(=O)CN2CCOCC2)CCC1
InChIKey: GDWZFRMYHRRYAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 547.65, ALogP 4.14, HBA 8, HBD 1, PSA 93.48, QED 0.45
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCCO
InChIKey: PQZFDPWVTZLXPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 509.56, ALogP 1.94, HBA 9, HBD 2, PSA 113.71, QED 0.47
Compound (SMILES): NCCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
InChIKey: VJLYWVFCYTXMPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 80 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 508.58, ALogP 1.9, HBA 9, HBD 2, PSA 119.5, QED 0.47
Compound (SMILES): CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: NCEBMOHBHZAJOR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.47, ALogP 4.64, HBA 6, HBD 0, PSA 66.97, QED 0.57
Compound (SMILES): CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: QZSRDKWUUVVBAE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 514.55, ALogP 4.09, HBA 7, HBD 0, PSA 87.28, QED 0.47
Compound (SMILES): Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: LJJZYTHITLGKFY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 538.57, ALogP 5.81, HBA 8, HBD 0, PSA 93, QED 0.29
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21
InChIKey: IKBUAFVMVGRIRN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 510.52, ALogP 5.19, HBA 8, HBD 0, PSA 93, QED 0.34
Compound (SMILES): Cc1nnc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1
InChIKey: NODMPMUNDGEIIZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 525.54, ALogP 4.9, HBA 9, HBD 0, PSA 105.89, QED 0.34
Compound (SMILES): Cc1noc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1
InChIKey: JBNRHFUPAQZVOZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 525.54, ALogP 4.9, HBA 9, HBD 0, PSA 105.89, QED 0.34
Compound (SMILES): CC(=O)N1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: SZBLJWDYHMNXDI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 471.48, ALogP 4.55, HBA 6, HBD 0, PSA 84.04, QED 0.55
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)cc21
InChIKey: LQFGGDAIICQKPL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 507.54, ALogP 3.97, HBA 7, HBD 0, PSA 101.11, QED 0.5
Compound (SMILES): CCCn1ccc2cc(N3CCOCC3)cc(Cl)c2c1=O
InChIKey: RPLPGRIRLNMVSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in HEK293 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.79, ALogP 2.9, HBA 4, HBD 0, PSA 34.47, QED 0.87
Compound (SMILES): CCN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: SZKXEXNSYILRKM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4346 nM (pChEMBL 5.360000133514404)
Descriptors: MW 293.41, ALogP 3.37, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): CCCN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: MSMKOTVNTGCTFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 307.44, ALogP 3.76, HBA 3, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): CN(CCF)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: PNSJAJNXVSKCBP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3093 nM (pChEMBL 5.510000228881836)
Descriptors: MW 311.4, ALogP 3.32, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): C[C@H](C1=C(CCN(C)CCF)Cc2ccccc21)c1cnccn1
InChIKey: HJNGVQMITVXZEN-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2605 nM (pChEMBL 5.579999923706055)
Descriptors: MW 325.43, ALogP 3.88, HBA 3, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): C[C@H](C1=C(CCN(C)CC#N)Cc2ccccc21)c1cnccn1
InChIKey: OGTGPRXXTIEASF-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.44, HBA 4, HBD 0, PSA 52.81, QED 0.77
Compound (SMILES): C[C@H](C1=C(CCN(C)CCC#N)Cc2ccccc21)c1cnccn1
InChIKey: QLIYPKVJEXOVDM-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 3.83, HBA 4, HBD 0, PSA 52.81, QED 0.77
Compound (SMILES): C[C@H](C1=C(CCN(C)CCC(F)(F)F)Cc2ccccc21)c1cnccn1
InChIKey: SQGLQUFJVYRVPS-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7224 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.44, ALogP 4.86, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): c1ccc2c(c1)CC(CCN1CCC1)=C2Cc1cnccn1
InChIKey: ADLLYWYUHVDQBH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8845 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.4, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): c1ccc2c(c1)CC(CCN1CCCC1)=C2Cc1cnccn1
InChIKey: HOXVEGPFZJNLIG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3385 nM (pChEMBL 5.46999979019165)
Descriptors: MW 305.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): FC1CN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1
InChIKey: IIVFRUJVDGTOEB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6466 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.39, ALogP 3.07, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): FC1(F)CN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1
InChIKey: OQSOOFROGDVPSV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 3.37, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): FC1(F)CCN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1
InChIKey: OGQADGYHVAQLNE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7533 nM (pChEMBL 5.119999885559082)
Descriptors: MW 341.41, ALogP 3.76, HBA 3, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): FC1CCN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1
InChIKey: ZMXXHEQIAQJFTR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4293 nM (pChEMBL 5.369999885559082)
Descriptors: MW 323.42, ALogP 3.46, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ccco2)Cc2ccccc21)c1cnccn1
InChIKey: MSDXVUCMHKOWGT-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4363 nM (pChEMBL 5.360000133514404)
Descriptors: MW 359.47, ALogP 4.71, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2cccs2)Cc2ccccc21)c1cnccn1
InChIKey: VVGNEGYIOFKVTA-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.54, ALogP 5.17, HBA 4, HBD 0, PSA 29.02, QED 0.57
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2nccs2)Cc2ccccc21)c1cnccn1
InChIKey: BBPIYFSEHZGVJE-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.53, ALogP 4.57, HBA 5, HBD 0, PSA 41.91, QED 0.61
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ncco2)Cc2ccccc21)c1cnccn1
InChIKey: HGLDEVLFUAEPJC-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 4.1, HBA 5, HBD 0, PSA 55.05, QED 0.63
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ncc[nH]2)Cc2ccccc21)c1cnccn1
InChIKey: YBDNLKCSUIZMPU-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5852 nM (pChEMBL 5.230000019073486)
Descriptors: MW 359.48, ALogP 3.84, HBA 4, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2nccn2C)Cc2ccccc21)c1cnccn1
InChIKey: KRLJKEOQHOYBSK-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5684 nM (pChEMBL 5.25)
Descriptors: MW 373.5, ALogP 3.85, HBA 5, HBD 0, PSA 46.84, QED 0.63
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ccccn2)Cc2ccccc21)c1cnccn1
InChIKey: IJFPVAYNHAMKAK-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5707 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.5, ALogP 4.51, HBA 4, HBD 0, PSA 41.91, QED 0.61
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ccncc2)Cc2ccccc21)c1cnccn1
InChIKey: QORUSIWOKHYRCP-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7957 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.5, ALogP 4.51, HBA 4, HBD 0, PSA 41.91, QED 0.61
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2cnccn2)Cc2ccccc21)c1cnccn1
InChIKey: QLDMAQDSTHZTSU-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.49, ALogP 3.9, HBA 5, HBD 0, PSA 54.8, QED 0.63
Compound (SMILES): C[C@H](C1=C(CCN(C)CC2CCOCC2)Cc2ccccc21)c1cnccn1
InChIKey: HUPZZDHJGMFMTN-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 9373 nM (pChEMBL 5.03000020980835)
Descriptors: MW 377.53, ALogP 4.34, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): c1ccc(C/N=c2/c3ccccc3nc3n2CCC3)cc1
InChIKey: PDHVHMZUUOWWAP-HNENSFHCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 275.36, ALogP 3.08, HBA 3, HBD 0, PSA 30.18, QED 0.71
Compound (SMILES): c1ccc2/c(=N\CCCCCCC/N=c3\c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PGTWZAKNFNDYAO-FUEWEDNTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.63, ALogP 4.73, HBA 6, HBD 0, PSA 60.36, QED 0.35
Compound (SMILES): CN(CCCN=c1c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2
InChIKey: WFFNREUHEBAURM-XQQSBWCKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 540.75 nM (pChEMBL 6.269999980926514)
Descriptors: MW 481.65, ALogP 3.49, HBA 7, HBD 0, PSA 63.6, QED 0.36
Compound (SMILES): CC(=O)N(CCCN=c1c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2
InChIKey: RFCAXCSXCHJQAP-DNBXQQMDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 330.37 nM (pChEMBL 6.480000019073486)
Descriptors: MW 509.66, ALogP 3.41, HBA 7, HBD 0, PSA 80.67, QED 0.34
Compound (SMILES): c1ccc2c(=NCCCCCCC/N=c3\c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: VONLTYRKEZGXEY-HHTLYKBMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 65.31 nM (pChEMBL 7.179999828338623)
Descriptors: MW 550.8, ALogP 7.07, HBA 6, HBD 0, PSA 60.36, QED 0.22
Compound (SMILES): CN(CCCN=c1c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIKey: HRGWPWPGDJPQJL-HHTLYKBMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 202.77 nM (pChEMBL 6.690000057220459)
Descriptors: MW 565.81, ALogP 5.83, HBA 7, HBD 0, PSA 63.6, QED 0.25
Compound (SMILES): CC(=O)N(CCCN=c1c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIKey: WEFYPIAKSZIRBW-RMUZUKQLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 593.82, ALogP 5.75, HBA 7, HBD 0, PSA 80.67, QED 0.24
Compound (SMILES): c1ccc2c(=NCCCCCCCCN=c3c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PTHMERWLLKXUPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 58.08 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.66, ALogP 5.12, HBA 6, HBD 0, PSA 60.36, QED 0.31
Compound (SMILES): CN(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: LENODDIBXRWXAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 561.05 nM (pChEMBL 6.25)
Descriptors: MW 495.68, ALogP 3.88, HBA 7, HBD 0, PSA 63.6, QED 0.33
Compound (SMILES): CC(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: WQKHWGNTOMYNEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 523.69, ALogP 3.8, HBA 7, HBD 0, PSA 80.67, QED 0.31
Compound (SMILES): CCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: LCONIOXHASXSIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 17.95 nM (pChEMBL 7.75)
Descriptors: MW 537.71, ALogP 4.19, HBA 7, HBD 0, PSA 80.67, QED 0.28
Compound (SMILES): C=C(C)C(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: XQXSKMBJETZDGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 6.699 nM (pChEMBL 8.170000076293945)
Descriptors: MW 549.72, ALogP 4.36, HBA 7, HBD 0, PSA 80.67, QED 0.22
Compound (SMILES): c1ccc2c(=NCCCCCCCCN=c3c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: IMQLTHGMTZPIHZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 14387.99 nM (pChEMBL 4.840000152587891)
Descriptors: MW 564.82, ALogP 7.46, HBA 6, HBD 0, PSA 60.36, QED 0.2
Compound (SMILES): CN(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: GBRLUBUNUOVHDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 605.34 nM (pChEMBL 6.21999979019165)
Descriptors: MW 579.84, ALogP 6.22, HBA 7, HBD 0, PSA 63.6, QED 0.22
Compound (SMILES): CC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: YWFNTFJWXQPVLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 177.42 nM (pChEMBL 6.75)
Descriptors: MW 607.85, ALogP 6.14, HBA 7, HBD 0, PSA 80.67, QED 0.21
Compound (SMILES): CCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: RJYWGOOFOASGOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 289.07 nM (pChEMBL 6.539999961853027)
Descriptors: MW 621.87, ALogP 6.53, HBA 7, HBD 0, PSA 80.67, QED 0.19
Compound (SMILES): C=C(C)C(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: CSCOWQRMRPBTSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 153.11 nM (pChEMBL 6.820000171661377)
Descriptors: MW 633.89, ALogP 6.7, HBA 7, HBD 0, PSA 80.67, QED 0.14
Compound (SMILES): CC(=O)NCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: DUXAJLNFRUGTRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 75.51 nM (pChEMBL 7.119999885559082)
Descriptors: MW 664.9, ALogP 5.26, HBA 8, HBD 1, PSA 109.77, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: GAVOICPUHQICOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 53.58 nM (pChEMBL 7.269999980926514)
Descriptors: MW 649.93, ALogP 7.17, HBA 7, HBD 0, PSA 80.67, QED 0.18
Compound (SMILES): CCCCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: QDLADSKESQSXNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1056.82 nM (pChEMBL 5.980000019073486)
Descriptors: MW 649.93, ALogP 7.31, HBA 7, HBD 0, PSA 80.67, QED 0.15
Compound (SMILES): CC(C)CC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: RLOWMEOOGXHRCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 620.87 nM (pChEMBL 6.210000038146973)
Descriptors: MW 649.93, ALogP 7.17, HBA 7, HBD 0, PSA 80.67, QED 0.16
Compound (SMILES): CC(C)CCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: FWJHBDBMRLMYEQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 792.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 663.96, ALogP 7.56, HBA 7, HBD 0, PSA 80.67, QED 0.15
Compound (SMILES): C[N+](C)(CCNC(=O)C(=O)NCC[N+](C)(C)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-]
InChIKey: PJULDAJZAGFSGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 481.47, ALogP 3.08, HBA 2, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: ZZSIHDQYEWQENF-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.43, ALogP 4.05, HBA 0, HBD 0, PSA 7.76, QED 0.39
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: PHJFBXAIUNDKAQ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 328.46, ALogP 4.44, HBA 0, HBD 0, PSA 7.76, QED 0.37
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: YWDXOTKNBKJKMH-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.49, ALogP 4.83, HBA 0, HBD 0, PSA 7.76, QED 0.34
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: BFYVWDHIWJIKQF-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.51, ALogP 5.22, HBA 0, HBD 0, PSA 7.76, QED 0.3
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: RVTWPOKVLZLSIF-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.54, ALogP 5.61, HBA 0, HBD 0, PSA 7.76, QED 0.27
Compound (SMILES): C(=C/C[n+]1ccc2ccccc2c1)\C[n+]1ccc2ccccc2c1.[Br-].[Br-]
InChIKey: WJJBYIGAUMGAEB-TXOOBNKBSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 312.42, ALogP 3.82, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): C(=C\C[n+]1ccc2ccccc2c1)\C[n+]1ccc2ccccc2c1.[Cl-].[Cl-]
InChIKey: AUTIREIXGSSDCY-XNOMRPDFSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.42, ALogP 3.82, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc3ccccc3c2)cc(C[n+]2ccc3ccccc3c2)c1
InChIKey: GTLJODMXMWTCPV-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.48, ALogP 4.66, HBA 0, HBD 0, PSA 7.76, QED 0.41
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](Cc3ccc4ccc(C[n+]5ccc6ccccc6c5)cc4c3)ccc2c1
InChIKey: ZHFUMQHTNVXJLM-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.54, ALogP 5.82, HBA 0, HBD 0, PSA 7.76, QED 0.32
Compound (SMILES): O=C(N[C@H]1CCC[C@@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: ZMKULNNAJKQJNK-NWDGAFQWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 388.77, ALogP 4.05, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: ZMKULNNAJKQJNK-NEPJUHHUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 388.77, ALogP 4.05, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(F)cc2)c1Cl
InChIKey: DQLAUWNFVBOPJZ-NEPJUHHUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.77, ALogP 3.17, HBA 4, HBD 2, PSA 75.36, QED 0.9
Compound (SMILES): OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: QMFGBEZGNANPPC-VIKDOMDASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 by surface plasmon resonance method
Measurement: Kd = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 542.69, ALogP -0.54, HBA 12, HBD 8, PSA 178.53, QED 0.09
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: XDAYRUFVBXUGIK-XMODHHRKSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 by surface plasmon resonance method
Measurement: Kd = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 526.69, ALogP 0.49, HBA 11, HBD 7, PSA 158.3, QED 0.11
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OCCCCCCCCCCCCS)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIKey: IRUGNGIDNXATAJ-AGTZLAJMSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to human galectin-4 component 1 by surface plasmon resonance method
Measurement: Kd = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 583.74, ALogP -0.4, HBA 12, HBD 8, PSA 187.4, QED 0.08
Compound (SMILES): COc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)c(F)c2)c1
InChIKey: XCYPPUAPQPUXSG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Antagonist activity at human TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 3.75, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1
InChIKey: FZPZGTIAZCNVFY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Antagonist activity at human TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.42, ALogP 4.09, HBA 5, HBD 1, PSA 84.71, QED 0.63