lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-DZGCQCFKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: DVCQRBZBVYAGNZ-HOCLYGCPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 320.26, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: DVCQRBZBVYAGNZ-GDBMZVCRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 320.26, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: DVCQRBZBVYAGNZ-ZBFHGGJFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 320.26, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: DVCQRBZBVYAGNZ-GOEBONIOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 320.26, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): NC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: AUOZLNRXVPELRP-ABAIWWIYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 306.24, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: AUOZLNRXVPELRP-XHDPSFHLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 306.24, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NC[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: AUOZLNRXVPELRP-NHYWBVRUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 306.24, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NC[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: AUOZLNRXVPELRP-IAQYHMDHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 306.24, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-LRDDRELGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-MLGOLLRUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-WBMJQRKESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-BLLLJJGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: WUSGTAILSJGBRD-DYVFJYSZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 334.29, ALogP 5.25, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)C[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: WUSGTAILSJGBRD-GUYCJALGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.29, ALogP 5.25, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): NCC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: SNDGNPRZZZPUAX-WBMJQRKESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 320.26, ALogP 5.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): NCC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: SNDGNPRZZZPUAX-BLLLJJGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.26, ALogP 5.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CN[C@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-IRXDYDNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-DLBZAZTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting
Measurement: IC50 = 7262 nM (pChEMBL 5.139999866485596)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)ccc4o3)cc2)CC1
InChIKey: UTPGOZKRLIRUNN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated cholesteryl ester transfer in human serum after 1 hr
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.53, ALogP 4.72, HBA 7, HBD 1, PSA 117.69, QED 0.57
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12
InChIKey: HQRMXEXHPLDOAQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 490.56, ALogP 5.03, HBA 7, HBD 1, PSA 117.69, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)OC(C)C)CC4)cc3)oc12
InChIKey: ZICQDCGZWIGFHW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 476.53, ALogP 4.64, HBA 7, HBD 1, PSA 117.69, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)OCC(C)(C)C)CC4)cc3)oc12
InChIKey: NUULLSNHCCMWPB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.59, ALogP 5.28, HBA 7, HBD 1, PSA 117.69, QED 0.49
Compound (SMILES): CCC(C)(C)OC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIKey: ITJQDXRGCBBBML-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 504.59, ALogP 5.42, HBA 7, HBD 1, PSA 117.69, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)Oc5ccccc5)CC4)cc3)oc12
InChIKey: QXWSEDZUHMPRHO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 510.55, ALogP 5.29, HBA 7, HBD 1, PSA 117.69, QED 0.37
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)OCc5ccccc5)CC4)cc3)oc12
InChIKey: LULRYPWFNZGQCZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 524.58, ALogP 5.43, HBA 7, HBD 1, PSA 117.69, QED 0.34
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(CC(=O)OC(C)(C)C)CC4)cc3)oc12
InChIKey: WWFFFTOZMOBHHE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 504.59, ALogP 4.44, HBA 8, HBD 1, PSA 117.69, QED 0.47
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(CCC(C)(C)C)CC4)cc3)oc12
InChIKey: GYCIVBDDQVAWPG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 474.61, ALogP 5.53, HBA 6, HBD 1, PSA 91.39, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)CC(C)(C)C)CC4)cc3)oc12
InChIKey: LWUCENONEXHOJO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 488.59, ALogP 5.06, HBA 6, HBD 1, PSA 108.46, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)NC(C)(C)C)CC4)cc3)oc12
InChIKey: RRQNGDIPYILZQP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 489.58, ALogP 4.6, HBA 6, HBD 2, PSA 120.49, QED 0.54
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(S(=O)(=O)Cc5ccccc5)CC4)cc3)oc12
InChIKey: PRCFJLMFSAOTLP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 544.63, ALogP 4.62, HBA 7, HBD 1, PSA 125.53, QED 0.34
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12
InChIKey: XTMOUVDBZGFGLH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 488.59, ALogP 6.04, HBA 6, HBD 1, PSA 108.46, QED 0.47
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12
InChIKey: CZVGCFOPFQYZBA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 474.56, ALogP 5.65, HBA 6, HBD 1, PSA 108.46, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12
InChIKey: UWUZCUDLAKVJFL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 475.55, ALogP 4.17, HBA 7, HBD 1, PSA 111.7, QED 0.6
Compound (SMILES): CC(C)(C)c1cc[n+](C[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: COSLAWKXBMVAHB-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 284.45, ALogP 3.36, HBA 0, HBD 0, PSA 7.76, QED 0.75
Compound (SMILES): CC(C)(C)c1cc[n+](CC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: WUEDUNCPOFHARE-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.47, ALogP 3.56, HBA 0, HBD 0, PSA 7.76, QED 0.77
Compound (SMILES): CC(C)(C)c1cc[n+](CCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: FZUXDNTVQICJMH-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 312.5, ALogP 3.95, HBA 0, HBD 0, PSA 7.76, QED 0.76
Compound (SMILES): CC(C)(C)c1cc[n+](CCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: ZTCZDNVORMRBFV-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 326.53, ALogP 4.34, HBA 0, HBD 0, PSA 7.76, QED 0.57
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: QFKRGBNNBJKKCN-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 340.56, ALogP 4.73, HBA 0, HBD 0, PSA 7.76, QED 0.53
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: NPSSDMJRCTVRCI-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.58, ALogP 5.12, HBA 0, HBD 0, PSA 7.76, QED 0.48
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: LUFRQKFYXQGNBC-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.61, ALogP 5.51, HBA 0, HBD 0, PSA 7.76, QED 0.43
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: KIVVMPNSBMASKO-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.64, ALogP 5.9, HBA 0, HBD 0, PSA 7.76, QED 0.38
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: OLSJWENJPDHTBN-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.66, ALogP 6.29, HBA 0, HBD 0, PSA 7.76, QED 0.33
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: MKVNGQXATZFRNO-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.69, ALogP 6.68, HBA 0, HBD 0, PSA 7.76, QED 0.29
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: HGNIOJCRLLPPBN-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.72, ALogP 7.07, HBA 0, HBD 0, PSA 7.76, QED 0.25
Compound (SMILES): CC(C)(C)c1cc[n+](COC[n+]2ccc(C(C)(C)C)cc2)cc1.[Cl-].[Cl-]
InChIKey: JNIDMUGLBRVGCP-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 314.47, ALogP 3.49, HBA 1, HBD 0, PSA 16.99, QED 0.79
Compound (SMILES): CC(C)(C)c1cc[n+](C/C=C/C[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: NHVSXCNSSQGVLK-MIIBGCIDSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 324.51, ALogP 4.11, HBA 0, HBD 0, PSA 7.76, QED 0.59
Compound (SMILES): CC(C)(C)c1cc[n+](C/C=C\C[n+]2ccc(C(C)(C)C)cc2)cc1.[Cl-].[Cl-]
InChIKey: MSZYTWLQYDSRIE-OTMFCZTRSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.51, ALogP 4.11, HBA 0, HBD 0, PSA 7.76, QED 0.59
Compound (SMILES): CC(C)(C)c1cc[n+](Cc2ccccc2C[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: APTDRAWTFZLKDF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.57, ALogP 4.95, HBA 0, HBD 0, PSA 7.76, QED 0.57
Compound (SMILES): CC(C)(C)c1cc[n+](Cc2cccc(C[n+]3ccc(C(C)(C)C)cc3)c2)cc1.[Br-].[Br-]
InChIKey: RZQUNOYEXIEICJ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 374.57, ALogP 4.95, HBA 0, HBD 0, PSA 7.76, QED 0.57
Compound (SMILES): CC(C)(C)c1cc[n+](Cc2ccc(C[n+]3ccc(C(C)(C)C)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: QXPAORJSVKLKPJ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.57, ALogP 4.95, HBA 0, HBD 0, PSA 7.76, QED 0.57
Compound (SMILES): CC(C)(C)c1cc[n+](/C=C2\C=CC3=CC/C(=C\[n+]4ccc(C(C)(C)C)cc4)C=C3C2)cc1.[Br-].[Br-]
InChIKey: DCEAWDIOMSUCFR-BAXPPBTCSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 424.63, ALogP 6.46, HBA 0, HBD 0, PSA 7.76, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cnc(O)c(Cl)c1
InChIKey: UDEPTCPFQXBOGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.66, ALogP 2.83, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cnc(O)c(Cl)c1
InChIKey: MKMPGKHNIPIEAL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.11, ALogP 3.35, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cnc(O)c(Cl)c1
InChIKey: BPWPNIKIZZGMGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.56, ALogP 3.46, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(O)c(Cl)c2)cc1
InChIKey: YIDXVQYPMCXTOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2cnc(O)c(Cl)c2)cc1
InChIKey: WRGAORQJBHERPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.7, ALogP 2.7, HBA 4, HBD 2, PSA 71.45, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cnc(O)c(Cl)c1
InChIKey: PGAAWBFRYWDGPK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.56, ALogP 4, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(O)c(Cl)c1
InChIKey: YKUWFTPGUOAXPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.56, ALogP 4, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccnc1O
InChIKey: JCKDFUZFSKZSQI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.21, ALogP 2.18, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccnc1O
InChIKey: WGBFNTLEPRSHQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.67, ALogP 2.69, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(O)nc1
InChIKey: HQLPHPCOVPGBEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.21, ALogP 2.18, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(O)nc1
InChIKey: RCNOFDYZWOTAOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.67, ALogP 2.69, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(O)nc1
InChIKey: LYMMDLUNGQCQDB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.12, ALogP 2.8, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)c2ccc(O)nc2)cc1
InChIKey: LYMQJIFMOXVDLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 2.05, HBA 4, HBD 2, PSA 71.45, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: UJCATKQYYWSMJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 after 5 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.24, ALogP 2.78, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): NCCCCCOC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1c[nH]c2ccccc12
InChIKey: JIZLTCCSRQRYNK-SZRGUQLDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SSTR5
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 661.89, ALogP 7.3, HBA 6, HBD 2, PSA 81.97, QED 0.09
Compound (SMILES): O=C(Nc1ccccc1)c1coc2ccccc2c1=O
InChIKey: NVUUCSMDDBUOOH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 265.27, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1coc2ccccc2c1=O
InChIKey: YBVRKIFSPHOAAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 11.43 nM (pChEMBL 7.940000057220459)
Descriptors: MW 391.16, ALogP 3.65, HBA 3, HBD 1, PSA 59.31, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: ZPHGXJAOXHSRAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5)CC4)cc3)oc12
InChIKey: LYPJZEZHGOOSLK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.53, ALogP 4.44, HBA 6, HBD 1, PSA 85.4, QED 0.48
Compound (SMILES): COc1cccc(N2CCN(CC(=O)Nc3ccc(-c4nc5cc(C#N)cc(C)c5o4)cc3)CC2)c1
InChIKey: PZEOZJSBNWHPGV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 481.56, ALogP 4.44, HBA 7, HBD 1, PSA 94.63, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3ccc(-c4nc5cc(C#N)cc(C)c5o4)cc3)CC2)cc1
InChIKey: GDABJDXTCQUQFM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 481.56, ALogP 4.44, HBA 7, HBD 1, PSA 94.63, QED 0.43
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5Cl)CC4)cc3)oc12
InChIKey: MNAKWBBLJOQEEA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 485.98, ALogP 5.09, HBA 6, HBD 1, PSA 85.4, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5cccc(Cl)c5)CC4)cc3)oc12
InChIKey: WGSWUENERFQGQG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.98, ALogP 5.09, HBA 6, HBD 1, PSA 85.4, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(Cl)cc5)CC4)cc3)oc12
InChIKey: ICUDJWVKBINSLF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 485.98, ALogP 5.09, HBA 6, HBD 1, PSA 85.4, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5C(F)(F)F)CC4)cc3)oc12
InChIKey: KAASCPSPDZGBNA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 3121 nM (pChEMBL 5.510000228881836)
Descriptors: MW 519.53, ALogP 5.45, HBA 6, HBD 1, PSA 85.4, QED 0.38
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)oc12
InChIKey: TWXKMLUDQFBGTJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.53, ALogP 5.45, HBA 6, HBD 1, PSA 85.4, QED 0.38
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: IUDTVCXGFXDRDM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.53, ALogP 5.45, HBA 6, HBD 1, PSA 85.4, QED 0.38
Compound (SMILES): COC(=O)c1cccc(N2CCN(CC(=O)Nc3ccc(-c4nc5cc(C#N)cc(C)c5o4)cc3)CC2)c1
InChIKey: HEOZMKHJOPVBGV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 509.57, ALogP 4.22, HBA 8, HBD 1, PSA 111.7, QED 0.38
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5cccc(C(=O)O)c5)CC4)cc3)oc12
InChIKey: RYTYJVJMEIMRPP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.54, ALogP 4.13, HBA 7, HBD 2, PSA 122.7, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(-c4nc5cc(C#N)cc(C)c5o4)cc3)CC2)cc1
InChIKey: PKQUGTKFTGGHAL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.59, ALogP 4.61, HBA 8, HBD 1, PSA 111.7, QED 0.35
Compound (SMILES): c1ccc(-c2cc3ccccc3o2)cc1
InChIKey: HXMZLDUBSSPQIB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.23, ALogP 4.1, HBA 1, HBD 0, PSA 13.14, QED 0.57
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: MRCUMHGGUAFXSG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.37, ALogP 5.46, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): Cc1cc(CN2CCc3ccccc3C2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: KRPUFNAIBFHUHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 499.39, ALogP 5.5, HBA 4, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: IFWLWDBQOZCTFZ-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 499.39, ALogP 5.33, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: IFWLWDBQOZCTFZ-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 499.39, ALogP 5.33, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: ISUQWNITGXDZNG-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 305.36, ALogP 1.66, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIKey: ALCSZUCTAIXDEP-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.46, ALogP 3.25, HBA 3, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: DXQKMYKLTXOZRT-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 370.23, ALogP 2.74, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(I)cc2)cc1
InChIKey: CJIPQHVFRDXPJZ-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 417.23, ALogP 2.58, HBA 3, HBD 3, PSA 101.29, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: ZMDKHQWLSPTWTD-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 427.33, ALogP 4.02, HBA 3, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WXDHZIGHLOGJRK-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 321.36, ALogP 1.99, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QDFITLNSSXUDGW-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 333.37, ALogP 2.18, HBA 4, HBD 3, PSA 118.36, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LQPSERXJEQNKFO-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5690 nM (pChEMBL 5.25)
Descriptors: MW 333.41, ALogP 3.1, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KCFQSKKKOAPUSR-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 347.44, ALogP 3.32, HBA 3, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BTFPBKCBDXRECY-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 363.44, ALogP 3.16, HBA 4, HBD 3, PSA 110.52, QED 0.66
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NOPWNPLEMMFOAT-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 403.55, ALogP 4.88, HBA 3, HBD 3, PSA 101.29, QED 0.49
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JRBZWDBVXZBLDZ-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.34, ALogP 1.85, HBA 4, HBD 3, PSA 125.08, QED 0.8
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HOUIRAFTHIMUSN-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 316.34, ALogP 1.85, HBA 4, HBD 3, PSA 125.08, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: CRQQPSLXCGIHPH-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 383.43, ALogP 3.77, HBA 4, HBD 3, PSA 110.52, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: LRMYTINNXLFYRJ-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 367.43, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIKey: KIFIQTLIAHXLTD-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 335.39, ALogP 2.3, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: JLVXVGKKCQUJOC-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 379.44, ALogP 3.55, HBA 3, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: SPEYBQKWONGMOH-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 319.39, ALogP 2.59, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: NRHYNEFJUMPQKN-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 331.4, ALogP 2.47, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: APFIGEZLZRKKKP-VGOFMYFVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 567.61, ALogP 4.54, HBA 6, HBD 4, PSA 108.72, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCC2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: PYXSQEBHAOBWDL-VGOFMYFVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 566.62, ALogP 6.03, HBA 5, HBD 4, PSA 105.48, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CCCCC2)C(=O)Nc2ccc(-c3ccc(C4CC4)cc3)cc2)cc1
InChIKey: XWIGQKXPVMJLRO-AUEPDCJTSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 613.81, ALogP 7.22, HBA 5, HBD 4, PSA 99.49, QED 0.1
Compound (SMILES): CC1(C)C(=O)Nc2ccccc21
InChIKey: KEZHRKOVLKUYCQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 assessed as reduction in acetyl-coenzymeA formation by RapidFire mass spectrometry
Measurement: IC50 = 890000 nM (pChEMBL 3.049999952316284)
Descriptors: MW 161.2, ALogP 1.92, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Nc1nccc2cc(CNCCc3ccccc3)ccc12
InChIKey: ACQAMOITEMIUTC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.37, ALogP 3.15, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): Nc1nccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: YHTZIHUTLKKYNH-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.31, ALogP 1.95, HBA 4, HBD 2, PSA 60.17, QED 0.85
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCCc1c[nH]cn1
InChIKey: PLYSQHFCSVNUMZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 322.87, ALogP 3.84, HBA 3, HBD 3, PSA 64.56, QED 0.41
Compound (SMILES): c1ccc(COC[C@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-HIFRSBDPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9