lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1
InChIKey: UDIURFLMOKWDOM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.96, ALogP 6.24, HBA 5, HBD 0, PSA 60.07, QED 0.3
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(Cl)cc2)c(-c2ccc3c(c2)OCO3)c1
InChIKey: ZUTXLOALFTUKNW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.92, ALogP 5.57, HBA 6, HBD 0, PSA 69.3, QED 0.36
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: KYYRZMBSANSAJQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2cnc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: KPRLSDQQGNENQJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)nc1
InChIKey: UTHUXMFOXAKPJE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 441.49, ALogP 5.47, HBA 6, HBD 0, PSA 87.52, QED 0.35
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3ccccc3c2)cc1
InChIKey: MYXJOIPCBNSUJF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2COc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1
InChIKey: LJYLMJCEAKXMGD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.33, ALogP 6.36, HBA 4, HBD 0, PSA 50.84, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1
InChIKey: XXXVGJXTPLVWOD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.93, ALogP 5.85, HBA 5, HBD 0, PSA 60.07, QED 0.34
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BSTGKAROMCRBDW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 515.61, ALogP 3.49, HBA 6, HBD 3, PSA 124.52, QED 0.42
Compound (SMILES): N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: HMNKAAULLTXGJW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 440.51, ALogP 6.07, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): COc1ncc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)c(OC)n1
InChIKey: HRJYJLGVTFNBBO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 497.6, ALogP 3.07, HBA 8, HBD 2, PSA 126.77, QED 0.51
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1
InChIKey: GRFCAFHOPPJPCO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 448.35, ALogP 6.49, HBA 4, HBD 0, PSA 50.84, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2cncc2CNCc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: SSDLNWPTNYTTQB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 453.55, ALogP 5.78, HBA 5, HBD 1, PSA 77.43, QED 0.34
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc3ccccc23)cc1
InChIKey: LKWFZRZHGQMDEP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2COc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: IHOOEJUNONOSPR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.51, ALogP 6.07, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): CC(=O)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: IPMDCBSNZZSZSG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 5.26, HBA 6, HBD 0, PSA 91.7, QED 0.34
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)nc2)c1
InChIKey: KHSJUCKXCHDAKT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 4.85, HBA 7, HBD 0, PSA 96.75, QED 0.36
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PMJFBHPGLDCWEG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 472.47, ALogP 6.08, HBA 5, HBD 0, PSA 74.63, QED 0.33
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)nc2)c(-c2ccc3c(c2)OCO3)c1
InChIKey: GJTWOVYXQPOIHN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.47, ALogP 4.18, HBA 8, HBD 0, PSA 105.98, QED 0.42
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)nc2)c(-c2cccc(Cl)c2)c1
InChIKey: LFWOYECGWXQDAT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)nc2)c1
InChIKey: JEFGVHRSOIKILD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.46, HBA 7, HBD 0, PSA 96.75, QED 0.41
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)nc1
InChIKey: QVFGWJZNSYEFOA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 449.47, ALogP 4.18, HBA 8, HBD 0, PSA 105.98, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)nc1
InChIKey: QBRPDAWKEDPGHC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cn2)c1
InChIKey: IGYNXVNTBCJLMY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.46, HBA 7, HBD 0, PSA 96.75, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1C
InChIKey: SLTNNJBBASOAGZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 5.68, HBA 5, HBD 0, PSA 74.63, QED 0.38
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc3ccccc23)cc1
InChIKey: BHCNBOYQRZMOET-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: MREWDDFZIOFBSH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 473.36, ALogP 6.37, HBA 5, HBD 0, PSA 74.63, QED 0.31
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc(Cl)c2)c(-c2cccc(Cl)c2)c1
InChIKey: ZKGMOWKLQHTNAR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 549.46, ALogP 8.03, HBA 5, HBD 0, PSA 74.63, QED 0.2
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc3ccccc23)c(-c2ccc3c(c2)OCO3)c1
InChIKey: ROAIJQUDYCHYLP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.64, ALogP 7.61, HBA 7, HBD 0, PSA 93.09, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cn1
InChIKey: ATSGTJJGLIGHTK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.46, HBA 7, HBD 0, PSA 96.75, QED 0.41
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CCCCC2N3)cn1
InChIKey: PSZQXCJRVPDKIE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 236.75, ALogP 3.12, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CNCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: ZSITWYGPKGRMKP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 447.54, ALogP 5.03, HBA 6, HBD 1, PSA 86.66, QED 0.39
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)C(C)=O)c1
InChIKey: JRJRLAHKHIKIEQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.58, ALogP 5.29, HBA 6, HBD 0, PSA 94.94, QED 0.32
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: LOJYBMUXZXMFRE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(C)Cc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: DGTSSSGHGKXRIS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 461.57, ALogP 5.37, HBA 6, HBD 0, PSA 77.87, QED 0.33
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: NUJXPVZUWBELDZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 434.5, ALogP 5.07, HBA 6, HBD 0, PSA 83.86, QED 0.39
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)S(C)(=O)=O)c1
InChIKey: BMKLSRFMQGRZMC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.63, ALogP 4.7, HBA 7, HBD 0, PSA 112.01, QED 0.3
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: JQBCZQXINWOHEL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 438.92, ALogP 5.71, HBA 5, HBD 0, PSA 74.63, QED 0.37
Compound (SMILES): Cn1c(CNCc2cncn2Cc2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O
InChIKey: VJUPKXCPCRCWRV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras farnesylation in H-Ras transformed NIH3T3 cells at 100 nM
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 468.95, ALogP 3.98, HBA 7, HBD 1, PSA 99.43, QED 0.44
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: ZGBJQRVUJIKBSE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.49, ALogP 4.44, HBA 6, HBD 1, PSA 94.86, QED 0.46
Compound (SMILES): CCOc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: GRKGCIUUSLKRTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: SRVLVBDYUWMIOB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 460.58, ALogP 6.36, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cccnc1
InChIKey: ODBUGWRTYJJAGU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.51, ALogP 0.28, HBA 7, HBD 4, PSA 136.02, QED 0.41
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: KZSBNUBNJHIROE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 458.52, ALogP 4.83, HBA 6, HBD 1, PSA 94.86, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: IGCOPNHCHHWZNH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: KUCIXFHIZYSMOM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)cc1
InChIKey: RRLPKUJYAGTYEF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 448.48, ALogP 4.79, HBA 7, HBD 0, PSA 93.09, QED 0.4
Compound (SMILES): Cc1ncc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1
InChIKey: LIFIBSDQAZPDID-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 451.57, ALogP 3.36, HBA 6, HBD 2, PSA 108.31, QED 0.63
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1
InChIKey: UDIURFLMOKWDOM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.96, ALogP 6.24, HBA 5, HBD 0, PSA 60.07, QED 0.3
Compound (SMILES): N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)nc1
InChIKey: UTHUXMFOXAKPJE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.49, ALogP 5.47, HBA 6, HBD 0, PSA 87.52, QED 0.35
Compound (SMILES): N#Cc1ccc(Cn2cncc2COc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: IHOOEJUNONOSPR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 440.51, ALogP 6.07, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): CC(=O)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: IPMDCBSNZZSZSG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.51, ALogP 5.26, HBA 6, HBD 0, PSA 91.7, QED 0.34
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)nc2)c1
InChIKey: KHSJUCKXCHDAKT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.51, ALogP 4.85, HBA 7, HBD 0, PSA 96.75, QED 0.36
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PMJFBHPGLDCWEG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 472.47, ALogP 6.08, HBA 5, HBD 0, PSA 74.63, QED 0.33
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)nc2)c(-c2ccc3c(c2)OCO3)c1
InChIKey: GJTWOVYXQPOIHN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.47, ALogP 4.18, HBA 8, HBD 0, PSA 105.98, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)nc1
InChIKey: QVFGWJZNSYEFOA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.47, ALogP 4.18, HBA 8, HBD 0, PSA 105.98, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)nc1
InChIKey: QBRPDAWKEDPGHC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc3ccccc23)cc1
InChIKey: BHCNBOYQRZMOET-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): Clc1ccc(C2CC3CCCCC2N3)cn1
InChIKey: PSZQXCJRVPDKIE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 236.75, ALogP 3.12, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: JQBCZQXINWOHEL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 438.92, ALogP 5.71, HBA 5, HBD 0, PSA 74.63, QED 0.37
Compound (SMILES): CCOc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: GRKGCIUUSLKRTB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: SRVLVBDYUWMIOB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 460.58, ALogP 6.36, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cccnc1
InChIKey: ODBUGWRTYJJAGU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 430.51, ALogP 0.28, HBA 7, HBD 4, PSA 136.02, QED 0.41
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: IGCOPNHCHHWZNH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: KUCIXFHIZYSMOM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.771 nM (pChEMBL 9.109999656677246)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): O=C(O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SSOGKSFNCMYOPA-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 238.22, ALogP 1.31, HBA 6, HBD 3, PSA 103.54, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: JQBCZQXINWOHEL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 438.92, ALogP 5.71, HBA 5, HBD 0, PSA 74.63, QED 0.37
Compound (SMILES): CCOc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: GRKGCIUUSLKRTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: SRVLVBDYUWMIOB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 460.58, ALogP 6.36, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: IGCOPNHCHHWZNH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: KUCIXFHIZYSMOM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Nicotine from alpha4beta2 nAChR in rat cortical membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Nicotine from alpha4beta2 nAChR in rat cortical membranes
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)nc(O)c1O
InChIKey: ZCILTNACHNCSCB-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 232.19, ALogP 1.25, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2cc(N)cnc21
InChIKey: RDAHOUGZNADMQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.31, ALogP 1.81, HBA 5, HBD 1, PSA 75.35, QED 0.85
Compound (SMILES): CCN1c2cccc(C)c2NC(=O)c2cccnc21
InChIKey: GSLBQKHXBYDHEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 253.31, ALogP 3.11, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CNC(=O)[C@@H](Cc1cnc2ccccc2c1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: KXYFKTLZKSANJT-SJLPKXTDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 400.48, ALogP 1.57, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)CC(C)C
InChIKey: YZDALJROFHNCEI-DYVFJYSZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.45, ALogP 2.08, HBA 3, HBD 4, PSA 111.29, QED 0.54
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: RZTQQRCQEYQARM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 671.74, ALogP 5.86, HBA 12, HBD 2, PSA 176.64, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2cccs2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: VVOGFCYZFAKNMH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 675.79, ALogP 7.13, HBA 11, HBD 2, PSA 150.86, QED 0.13
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: JOZGLYQYYYGZBS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 633.73, ALogP 6.28, HBA 10, HBD 2, PSA 150.86, QED 0.17
Compound (SMILES): Oc1cc2c3ccc(O)c(O)c3n(Cc3ccc(C(F)(F)F)cc3)c2cc1O
InChIKey: FOFQFZUXBYQPBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.33, ALogP 4.68, HBA 5, HBD 4, PSA 85.85, QED 0.38
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2-c2ccccn2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: PQANJJYWLNAWSH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 726.87, ALogP 8.13, HBA 9, HBD 1, PSA 129.48, QED 0.11
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2-c2cncnc2)c(F)c1
InChIKey: FVRHDLWUNGFIOI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 699.81, ALogP 6.89, HBA 10, HBD 1, PSA 142.37, QED 0.12
Compound (SMILES): Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: SOPKWXMQSHLEKD-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 330.4, ALogP 4.16, HBA 6, HBD 2, PSA 86.52, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)nn1Cc1cccnc1
InChIKey: DXUVKUBMVJGOOH-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.29, ALogP 5.67, HBA 4, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)nn1Cc1ccccn1
InChIKey: BLKMMQBUPKVNSE-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 424.29, ALogP 5.67, HBA 4, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)C#CCOC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KRFWOHUUBDUMQO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 643.79, ALogP 6.28, HBA 8, HBD 1, PSA 118.89, QED 0.11
Compound (SMILES): N#Cc1ccc(Nc2cc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: GMYCBNINQOTMAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.24, ALogP 4.57, HBA 5, HBD 2, PSA 87.62, QED 0.7
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1
InChIKey: FWRPUFITEHOETQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity by its ability to displace [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Clc1ccc(CN2CCN(Cc3ccc(Cl)nc3)CC2)cn1
InChIKey: CNGZCJSVMLVNQC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 1
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 337.25, ALogP 3.1, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): NC1=NCCCS1
InChIKey: PQXQEOIFIUJLIE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 116.19, ALogP 0.44, HBA 3, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)n2c3cc(O)c(O)cc3c3c(Br)cc(O)c(O)c32)cc1
InChIKey: CFKSMALFTAJLOU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.3, ALogP 3.47, HBA 8, HBD 4, PSA 137.06, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(C(=O)n2c3cc(O)c(O)cc3c3c(Br)cc(O)c(O)c32)cc1
InChIKey: QQCPCBUZVHFSQJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 470.32, ALogP 5.37, HBA 6, HBD 4, PSA 102.92, QED 0.28
Compound (SMILES): Oc1cc2c3ccc(O)c(O)c3n(Cc3ccc(Br)cc3)c2cc1O
InChIKey: IUVIYUZTAZMEPI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 400.23, ALogP 4.43, HBA 5, HBD 4, PSA 85.85, QED 0.38
Compound (SMILES): CCCN(CCCOc1cccc(Cl)c1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: KTENZVQFGHICMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 424.97, ALogP 5.67, HBA 3, HBD 1, PSA 45.33, QED 0.36
Compound (SMILES): C=CCN(CCC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: IDHCAJSSWVNHQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 268.4, ALogP 3.92, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): Cc1cccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)c(C)oc2=O)c1
InChIKey: UALGIHWFQTYUOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 344.39, ALogP 2.36, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): Cc1oc(=O)n(-c2ccc(F)cc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: XPBQEWXBKRTDQB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 348.36, ALogP 2.19, HBA 5, HBD 1, PSA 95.3, QED 0.78
Compound (SMILES): CCCN(CCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1
InChIKey: QNTPSDODUXWHRR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 365.52, ALogP 5.2, HBA 4, HBD 0, PSA 29.77, QED 0.46
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2-c2ccsc2)c(F)c1
InChIKey: UTDBQIGWTCMRTM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 703.86, ALogP 8.16, HBA 9, HBD 1, PSA 116.59, QED 0.12
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2-c2ccsc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: BBYKQNJKFVTGSO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 731.91, ALogP 8.8, HBA 9, HBD 1, PSA 116.59, QED 0.11
Compound (SMILES): N#Cc1ccc(Nc2nc(N)cc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: OJJVULINVLFCDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.24, ALogP 4.57, HBA 5, HBD 2, PSA 87.62, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1
InChIKey: PSVQYWPWPKKKLA-CABCVRRESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 423.51, ALogP 0.53, HBA 5, HBD 3, PSA 122.29, QED 0.57
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1cccc(I)c1)NCCCCOc1cccc(CN2CCCCC2)c1
InChIKey: GOSIDFUWXOVALS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Inhibition of [125I]APT binding to H2 receptors in guinea pig cerebral membranes.
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 602.52, ALogP 3.88, HBA 5, HBD 3, PSA 101.78, QED 0.09
Compound (SMILES): CSc1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: GBSLCSDIFSTSOZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 289.33, ALogP 2.84, HBA 4, HBD 2, PSA 36.42, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: XZUXPDFYRHJJLN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 341.37, ALogP 4.34, HBA 4, HBD 2, PSA 79.8, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 4837.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: VZUMDYFAZYINJW-NHCUHLMSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 425.53, ALogP 2.68, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1Cc2ccccc2C1
InChIKey: OITVZRBCZWVYEO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against ACAT was determined in rabbit intestinal microsome from cholesterol-fed animals
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 336.48, ALogP 5.22, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC(C)N1c2ncccc2NC(=O)c2cccnc21
InChIKey: PFZNCVYPORLFOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 254.29, ALogP 2.59, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCCc1cccc2ccccc12
InChIKey: AGAUXKOLMLDNTA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 374.53, ALogP 6.45, HBA 1, HBD 2, PSA 41.13, QED 0.51
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCc1cccc2ccccc12
InChIKey: KIRBUWCNSNIDBX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against ACAT was determined in rabbit intestinal microsome from cholesterol-fed animals
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 360.5, ALogP 6.41, HBA 1, HBD 2, PSA 41.13, QED 0.54
Compound (SMILES): CCCc1nc(CN(Cc2ccccc2)C(=O)OC(C)(C)C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ANBSWLUPEDDHGK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 607.72, ALogP 6.37, HBA 8, HBD 2, PSA 139.12, QED 0.18
Compound (SMILES): CCCc1nc(CN(Cc2ccccc2)C(=O)OCC(C)C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DZSSNZFJDSULEV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 607.72, ALogP 6.22, HBA 8, HBD 2, PSA 139.12, QED 0.16
Compound (SMILES): CCCc1nc(CN(Cc2ccccc2)C(=O)Cc2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JJEKQVJYSYWGCQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 625.73, ALogP 6.2, HBA 7, HBD 2, PSA 129.89, QED 0.16
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(CCCc3ccccc3)cc2)CC1
InChIKey: PZPGGBJAZPANHC-PXJZQJOASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 560.7, ALogP 2.97, HBA 5, HBD 2, PSA 110.26, QED 0.46
Compound (SMILES): COc1ccc(OCI)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: IXRLBPUBFNCBQQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro inhibition of [11C]2 binding to Peripheral benzodiazepine receptor (PBR) in rat brain
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 521.33, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.27