lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at wild type human A3 receptor stably expressed in Flp-In CHO cells cotransfected with pOG44 assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by LANCE assay
Measurement: IC50 = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at wild type human A3 receptor L90'3.32A mutant stably expressed in Flp-In CHO cells cotransfected with pOG44 assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by LANCE assay
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at wild type human A3 receptor V169'5.30E mutant stably expressed in Flp-In CHO cells cotransfected with pOG44 assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by LANCE assay
Measurement: IC50 = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at wild type human A3 receptor M174'5.35A mutant stably expressed in Flp-In CHO cells cotransfected with pOG44 assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by LANCE assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at wild type human A3 receptor M177'5.38A mutant stably expressed in Flp-In CHO cells cotransfected with pOG44 assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by LANCE assay
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at wild type human A3 receptor W185'5.46A mutant stably expressed in Flp-In CHO cells cotransfected with pOG44 assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by LANCE assay
Measurement: IC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at wild type human A3 receptor I249'6.54A mutant stably expressed in Flp-In CHO cells cotransfected with pOG44 assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by LANCE assay
Measurement: IC50 = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at wild type human A3 receptor I253'6.58A mutant stably expressed in Flp-In CHO cells cotransfected with pOG44 assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by LANCE assay
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at wild type human A3 receptor I253'6.58E mutant stably expressed in Flp-In CHO cells cotransfected with pOG44 assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by LANCE assay
Measurement: IC50 = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at wild type human A3 receptor L264'7.35A mutant stably expressed in Flp-In CHO cells cotransfected with pOG44 assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by LANCE assay
Measurement: IC50 = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at wild type human A3 receptor V169'5.30A/W185'5.46A double mutant stably expressed in Flp-In CHO cells cotransfected with pOG44 assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by LANCE assay
Measurement: IC50 = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells assessed as equilibrium binding affinity constant by nanoBRET assay
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells assessed as equilibrium binding affinity constant by nanoBRET assay
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to wild type A1R (unknown origin) by saturation NanoBRET binding assay
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to A1R E172 5.30A mutant (unknown origin) by saturation NanoBRET binding assay
Measurement: Kd = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to A1R H251 6.52A mutant (unknown origin) by saturation NanoBRET binding assay
Measurement: Kd = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to A1R S267 7.32A mutant (unknown origin) in by saturation NanoBRET binding assay
Measurement: Kd = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human A2A receptor expressed in Flp-In-CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B receptor expressed in Flp-In-CHO cells assessed as cAMP accumulation incubated for 10 mins in presence of forskolin by LANCE cAMP assay
Measurement: EC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human A3 receptor expressed in Flp-In-CHO cells assessed as cAMP accumulation incubated for 30 mins in presence of forskolin by LANCE cAMP assay
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at A2BR in human NHVCF cells assessed as cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of N-terminal full length dog GRP94 (73 to 754 residues) expressed in Escherichia coli BL21(DE3) measured after 24 hrs by fluorescence polarization assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human N-terminal His-tagged Hsp90alpha (1 to 236 residues) expressed in Escherichia coli BL21(DE3) measured after 24 hrs by fluorescence polarization assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of Grp94 (unknown origin)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of A2A (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to A2A (unknown origin) assessed as inhibition constant
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(=O)C(C)(C)[C@@H]1CC3
InChIKey: FNHDSKHVYPYDAZ-VCICWZRISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human Farnesyltransferase using Ras-CVIM
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 618.85, ALogP 5.99, HBA 7, HBD 4, PSA 141.36, QED 0.17
Compound (SMILES): C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]1CC3
InChIKey: TZXHHXSEUPQHDR-ITLZUSRVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human Farnesyltransferase using Ras-CVLS
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.73, ALogP 5.82, HBA 4, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2C[C@H](c3ccccc3)CN(CCCc3ccccc3)C2)C1=O
InChIKey: HEKQABCBYYCZHJ-FKJWPSLMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 524.66, ALogP 5.48, HBA 5, HBD 0, PSA 66.92, QED 0.27
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2C[C@H](C3CCCCC3)CN(CCCc3ccccc3)C2)C1=O
InChIKey: GMZOGMORLAJOAZ-FKJWPSLMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 530.71, ALogP 5.89, HBA 5, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(=O)C(C)(C)[C@@H]1CC3
InChIKey: FNHDSKHVYPYDAZ-VCICWZRISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human Farnesyltransferase using Ras-CVLS
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 618.85, ALogP 5.99, HBA 7, HBD 4, PSA 141.36, QED 0.17
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2C[C@H](C3CCCCC3)CN(CCCc3ccccc3)C2)C1=O
InChIKey: GMZOGMORLAJOAZ-FKJWPSLMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 530.71, ALogP 5.89, HBA 5, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: LRBQNJMCXXYXIU-PPKXGCFTSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1701.21
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: LRBQNJMCXXYXIU-PPKXGCFTSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1701.21
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: LRBQNJMCXXYXIU-PPKXGCFTSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1701.21
Compound (SMILES): COCCNc1nc(NC(=O)C(C)C)nc2c1ncn2C(C)C
InChIKey: JCFUMWNNEHVMBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 320.4, ALogP 2.06, HBA 7, HBD 2, PSA 93.96, QED 0.76
Compound (SMILES): O=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCCC2)c1O
InChIKey: ULMRFYRTIFUFNI-IPPBACCNSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 482.97, ALogP 3.64, HBA 7, HBD 5, PSA 122.11, QED 0.19
Compound (SMILES): O=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCCCC2)c1O
InChIKey: YMJAVBBWEFUCHD-FJEPWZHXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497, ALogP 4.03, HBA 7, HBD 5, PSA 122.11, QED 0.18
Compound (SMILES): O=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIKey: FCIHFKPTZSJTPV-XLDFTUSDSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 659.58, ALogP 5.57, HBA 9, HBD 5, PSA 138.24, QED 0.08
Compound (SMILES): CNc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)c1
InChIKey: PQIVEWGGUUHLAU-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 488.54, ALogP 3.83, HBA 5, HBD 5, PSA 150.62, QED 0.31
Compound (SMILES): COc1ccc(CNc2nc(C(=O)NCC(C)C)nc3c2ncn3C(C)C)cc1
InChIKey: GQWXZSFRDIVZQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 396.5, ALogP 3.41, HBA 7, HBD 2, PSA 93.96, QED 0.61
Compound (SMILES): O=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCOCC2)c1O
InChIKey: JMDNWWSALQMFAU-IPPBACCNSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.97, ALogP 2.88, HBA 8, HBD 5, PSA 131.34, QED 0.18
Compound (SMILES): CN1CCN(Cc2c(O)ccc(/C=N/NC(=O)NCCNc3ccnc4cc(Cl)ccc34)c2O)CC1
InChIKey: UBGVNCXRUKDJQC-FJEPWZHXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.01, ALogP 2.79, HBA 8, HBD 5, PSA 125.35, QED 0.18
Compound (SMILES): CNc1ccc(-c2ccc(C(=O)N[C@H](CO)CC(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)c1
InChIKey: NFGTVQUIRIAXIH-NRFANRHFSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 532.6, ALogP 3.58, HBA 6, HBD 6, PSA 170.85, QED 0.22
Compound (SMILES): COc1ccc(CNc2nc(C(=O)NC(C)C)nc3c2ncn3C(C)C)cc1
InChIKey: OSJWZFZASPAQDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.47, ALogP 3.17, HBA 7, HBD 2, PSA 93.96, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: CKMTZEULFMASGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.89, ALogP 3.81, HBA 6, HBD 2, PSA 84.73, QED 0.67
Compound (SMILES): CNc1ccc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)c1
InChIKey: QVARAJPOKUXDSA-DEOSSOPVSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 546.58, ALogP 3.67, HBA 6, HBD 6, PSA 187.92, QED 0.21
Compound (SMILES): COCCNc1nc(C(=O)NCC(C)C)nc2c1ncn2C(C)C
InChIKey: APKXWYGHGQKQSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 1.85, HBA 7, HBD 2, PSA 93.96, QED 0.72
Compound (SMILES): COCCNc1nc(C(=O)NC(C)C)nc2c1ncn2C(C)C
InChIKey: MMJDQKYVRSIWRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 320.4, ALogP 1.6, HBA 7, HBD 2, PSA 93.96, QED 0.75
Compound (SMILES): CNc1ccc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)c1
InChIKey: BKIMALVYSLHLCL-DEOSSOPVSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 545.6, ALogP 3.07, HBA 6, HBD 6, PSA 193.71, QED 0.21
Compound (SMILES): C[N+](C)(C)CCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: BFAUKBVNCVJCRO-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 283.35, ALogP 2.14, HBA 2, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): CCNc1ccc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)c1
InChIKey: BSOFSYHGEFIPJU-VWLOTQADSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 559.62, ALogP 3.46, HBA 6, HBD 6, PSA 193.71, QED 0.2
Compound (SMILES): c1cncc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: BKQFBAILJJESBH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.4, ALogP 3.03, HBA 4, HBD 2, PSA 56.84, QED 0.78
Compound (SMILES): c1cc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)ccn1
InChIKey: MGVAYCIVCIZWQI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.03, HBA 4, HBD 2, PSA 56.84, QED 0.78
Compound (SMILES): c1c[nH]c(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: AFRRRQARLYDLTJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.39, ALogP 2.97, HBA 3, HBD 3, PSA 59.74, QED 0.69
Compound (SMILES): c1csc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: BTFXRESVGZYZQN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 312.44, ALogP 3.7, HBA 4, HBD 2, PSA 43.95, QED 0.77
Compound (SMILES): c1cc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cs1
InChIKey: MBEYXNMHPBPYSU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.44, ALogP 3.7, HBA 4, HBD 2, PSA 43.95, QED 0.77
Compound (SMILES): c1coc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: FLZNZODFDWZMJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.37, ALogP 3.23, HBA 4, HBD 2, PSA 57.09, QED 0.78
Compound (SMILES): c1ccc(CN2CCC(Oc3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: KISRNCQKDLQJQN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.4, ALogP 3.61, HBA 3, HBD 1, PSA 41.15, QED 0.8
Compound (SMILES): c1ccc(CN2CCCC(Oc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: KRZMKLFPGBUXGH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.4, ALogP 3.61, HBA 3, HBD 1, PSA 41.15, QED 0.8
Compound (SMILES): CC(=O)N(c1ccc2[nH]ncc2c1)C1CCN(Cc2ccccc2)CC1
InChIKey: ORNJYWNEVYQMAV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 3.58, HBA 3, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): c1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: DNUAUADEIBLJGT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.41, ALogP 3.64, HBA 3, HBD 2, PSA 43.95, QED 0.77
Compound (SMILES): Cc1n[nH]c2ccc(NC3CCCN(Cc4ccccc4)C3)cc12
InChIKey: RWIWATQFHWUZHC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Kinase Inhibition Assay: Inhibition of ROCK2 activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073). ROCK2 kinase (UpstateChemicon #14-451) and Flourescein tagged substrate peptide Fl-AKRRRLSSLRA (Molecular Devices product number R7184).
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.44, ALogP 3.95, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): O=C(NCc1c(Cl)cccc1Cl)Nc1ccc2[nH]ncc2c1
InChIKey: HCDNKTJUMCHZJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.19, ALogP 4.19, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): Clc1ccccc1CN1CCC(Nc2ccc3[nH]ncc3c2)C1
InChIKey: JQHQSWUFSHQDHF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 326.83, ALogP 3.9, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: DBLHWYWZXQGUJM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.83, ALogP 3.9, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2[nH]ncc2c1
InChIKey: CXBJSHXVWUZPRT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 2.88, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C(NCc1c(F)cccc1F)Nc1ccc2[nH]ncc2c1
InChIKey: HQXFLJXIZJFNTB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.28, ALogP 3.16, HBA 2, HBD 3, PSA 69.81, QED 0.7
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)Nc1ccc2[nH]ncc2c1
InChIKey: QFYWQJFCTRAAGF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.19, ALogP 4.19, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): Clc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: VYZJFSWYQODVMI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 3.9, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): Clc1ccccc1CN1CCCC(Nc2ccc3[nH]ncc3c2)C1
InChIKey: BVZFHBJXEPPCEX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.86, ALogP 4.29, HBA 3, HBD 2, PSA 43.95, QED 0.74
Compound (SMILES): Clc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: KCHJGCRFBMOASW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.86, ALogP 4.29, HBA 3, HBD 2, PSA 43.95, QED 0.74
Compound (SMILES): c1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: GURWIHFJWAKPGX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 306.41, ALogP 3.64, HBA 3, HBD 2, PSA 43.95, QED 0.77
Compound (SMILES): c1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: DPAPGNJIIHRZFH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.39, ALogP 3.25, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): Clc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: JQCWNEXLKSGUJQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.86, ALogP 4.29, HBA 3, HBD 2, PSA 43.95, QED 0.74
Compound (SMILES): Fc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: LBIZOXVQFGPTIB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.4, ALogP 3.78, HBA 3, HBD 2, PSA 43.95, QED 0.77
Compound (SMILES): Fc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1F
InChIKey: NVDYRDZHCINQQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.39, ALogP 3.92, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)C1CCCN(Cc2ccccc2)C1
InChIKey: PUDPIQFNZNNYGT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 3.41, HBA 3, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: JLWTUPLIJAHTKE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 3.95, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): COc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: UCJIXVPTONWDEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 3.65, HBA 4, HBD 2, PSA 53.18, QED 0.75
Compound (SMILES): COc1cc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc(OC)c1
InChIKey: QRVGBTGBMIUBQJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.47, ALogP 3.66, HBA 5, HBD 2, PSA 62.41, QED 0.7
Compound (SMILES): Nc1ccccc1CN1CCCC(Nc2ccc3[nH]ncc3c2)C1
InChIKey: QANOXOWLUOTIAC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.43, ALogP 3.22, HBA 4, HBD 3, PSA 69.97, QED 0.65
Compound (SMILES): Nc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: JFOPDXJGAOLMTK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 321.43, ALogP 3.22, HBA 4, HBD 3, PSA 69.97, QED 0.65
Compound (SMILES): Nc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: XTIIQDNRAJENNK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.43, ALogP 3.22, HBA 4, HBD 3, PSA 69.97, QED 0.65
Compound (SMILES): O=S(=O)(/C=C/c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)CS(=O)(=O)/C=C/c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: ILKBEPDBSHWEGE-FMWAKIAMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 985.19, ALogP 12.59, HBA 10, HBD 0, PSA 123.66, QED 0.06
Compound (SMILES): O=[N+]([O-])c1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: ZGCMTTQGRJYCEP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 351.41, ALogP 3.55, HBA 5, HBD 2, PSA 87.09, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIKey: OUOPQLSJLBGMFE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 351.41, ALogP 3.55, HBA 5, HBD 2, PSA 87.09, QED 0.54
Compound (SMILES): CN(CCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(Cl)c1
InChIKey: QWWJOLBHYPHYJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 464.01, ALogP 7.06, HBA 4, HBD 0, PSA 42.68, QED 0.18
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: OTLLABLRJBVBHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AchE
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.45, ALogP 4.85, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): CN(CCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: VUBALVZUDJIWHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AchE
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.48, ALogP 5.24, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): Cc1ccccc1CN(C)CCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: RKGSMPSZTMTTKP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 443.59, ALogP 6.72, HBA 4, HBD 0, PSA 42.68, QED 0.19
Compound (SMILES): CN(CCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1[N+](=O)[O-]
InChIKey: LBPFDUWOEXLOIT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.56, ALogP 6.32, HBA 6, HBD 0, PSA 85.82, QED 0.1
Compound (SMILES): CN(CCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: NDUSIOVFIPORBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AchE
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 401.51, ALogP 5.63, HBA 4, HBD 0, PSA 42.68, QED 0.27
Compound (SMILES): COc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1OC
InChIKey: JOXSKBDBLVTCPF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.61, ALogP 6.42, HBA 6, HBD 0, PSA 61.14, QED 0.16
Compound (SMILES): COc1ccc(OC)c(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: ZRUXMMSRIDNTPQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 489.61, ALogP 6.42, HBA 6, HBD 0, PSA 61.14, QED 0.16
Compound (SMILES): CN(CCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: NKJXMWCNCBVIAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AchE
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.53, ALogP 6.02, HBA 4, HBD 0, PSA 42.68, QED 0.23
Compound (SMILES): COc1ccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c(OC)c1OC
InChIKey: REWCJCPIBSBYNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 519.64, ALogP 6.43, HBA 7, HBD 0, PSA 70.37, QED 0.14
Compound (SMILES): CCN(CCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1OC
InChIKey: APQVLCHKJANNBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AchE
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 473.61, ALogP 6.81, HBA 5, HBD 0, PSA 51.91, QED 0.16
Compound (SMILES): CN(CCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: JUEPMIFCYDBLJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AchE
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.56, ALogP 6.41, HBA 4, HBD 0, PSA 42.68, QED 0.2
Compound (SMILES): CN(CCCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: QDZBIUGFNUHGNM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AchE
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 443.59, ALogP 6.8, HBA 4, HBD 0, PSA 42.68, QED 0.18
Compound (SMILES): CN(CCCCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: QDYNPKJXQNLYFL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.61, ALogP 7.19, HBA 4, HBD 0, PSA 42.68, QED 0.16
Compound (SMILES): CN(CCCCCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: YOTLTNQICYMZSI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.64, ALogP 7.58, HBA 4, HBD 0, PSA 42.68, QED 0.14
Compound (SMILES): CN(CCCCCCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: GQHNOERJFAPKTD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.67, ALogP 7.97, HBA 4, HBD 0, PSA 42.68, QED 0.13
Compound (SMILES): CN(CCCCCCCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: JLVUWPGHBWDHKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.7, ALogP 8.36, HBA 4, HBD 0, PSA 42.68, QED 0.11
Compound (SMILES): COc1ccc2c(=O)c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3oc2c1
InChIKey: OTZUHGHWYCAPIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AchE
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 459.59, ALogP 6.42, HBA 5, HBD 0, PSA 51.91, QED 0.18
Compound (SMILES): COc1cc2oc3cc(OCCCCCCCN(C)Cc4ccccc4)ccc3c(=O)c2cc1OC
InChIKey: YXLAGEWUVMLQRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AchE
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 489.61, ALogP 6.42, HBA 6, HBD 0, PSA 61.14, QED 0.16
Compound (SMILES): COc1ccccc1CN(C)CCCOc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: VQPIMTWJBHRDFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AchE
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.48, ALogP 4.86, HBA 5, HBD 0, PSA 51.91, QED 0.31
Compound (SMILES): COc1ccccc1CN(C)CCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: HCYIWPLGUFGDSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AchE
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 459.59, ALogP 6.42, HBA 5, HBD 0, PSA 51.91, QED 0.18
Compound (SMILES): COc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: BNLAZRSQWDVIQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AchE
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.59, ALogP 6.42, HBA 5, HBD 0, PSA 51.91, QED 0.18
Compound (SMILES): COc1ccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)cc1
InChIKey: LARYSHBOMUVFBF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 459.59, ALogP 6.42, HBA 5, HBD 0, PSA 51.91, QED 0.18