lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: QMPNUWQGLUWYTP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 376.49, ALogP 4.92, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(F)cc1
InChIKey: SBXHCPWBBPUMHO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.39, ALogP 3.94, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(C(F)(F)F)cc1
InChIKey: JEKPMMKYMMSUBJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 402.4, ALogP 4.82, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): N#Cc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: FCPKQRGOAXWONB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.41, ALogP 3.67, HBA 6, HBD 1, PSA 83.6, QED 0.6
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(Br)cc1
InChIKey: KVASUWWVIWTOKN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.3, ALogP 4.56, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: KZKIMGJRVVPHFO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.5, ALogP 3.2, HBA 7, HBD 1, PSA 93.95, QED 0.54
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1
InChIKey: FIMCTLSERDRJMJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.4, ALogP 4.7, HBA 6, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccccc1Cl
InChIKey: NANSXXMEYAFODX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cccc(Cl)c1
InChIKey: RPKGMUQQOWFZSB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cccc(Cl)c1Cl
InChIKey: RGECEZRUUZNDBV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.29, ALogP 5.11, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): N#Cc1cc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)ccc1Cl
InChIKey: MTMZBNWINAKSGB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.86, ALogP 4.32, HBA 6, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(Cl)c2ccccc12
InChIKey: YRBGNVHAVJSMDH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.91, ALogP 5.61, HBA 5, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)n1c(-c2cscn2)nc2ccccc21
InChIKey: ARKCJMVEKXOJEU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.88, ALogP 5.01, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(Cl)cc1)n1c(-c2cscn2)nc2ccccc21
InChIKey: QQXXELPSJGSUQI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.93, ALogP 5.65, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)Cn1c(-c2cscn2)nc2ccccc21
InChIKey: PITYBZOJUZQTJO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.88, ALogP 4.49, HBA 6, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: LFVKNKXBNXJATI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)n1c(-c2nccs2)nc2ccccc21
InChIKey: RWPNFSGNIVOHFV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.88, ALogP 5.01, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc(Cl)c(Cl)c1
InChIKey: SPNOTYSLAPACTA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.29, ALogP 5.11, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: CAPDSDAUQGFESQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.46, ALogP 4.95, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): O=C(Cn1c(-c2cncs2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: PWNZHWBKHSCYQV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2cccs2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: JQQSXLGQRAVIKP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.86, ALogP 5.06, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)cn1
InChIKey: WSXYDEWTVJALEJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 365.82, ALogP 3.73, HBA 5, HBD 1, PSA 64.74, QED 0.6
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: CEWKQYJGFZQFHU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.82, ALogP 4.39, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(Cl)c(Cl)c1
InChIKey: GQOPVMRKZGYUEG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.26, ALogP 5.04, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: XYCMWFINXXFAFG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.44, ALogP 4.89, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): N#Cc1cc(NC(=O)Cn2c(-c3ccccn3)nc3ccccc32)ccc1Cl
InChIKey: PIJPJXHUGRJBJP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.83, ALogP 4.26, HBA 5, HBD 1, PSA 83.6, QED 0.57
Compound (SMILES): O=C(Cn1c(-c2ccc[nH]2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: XKEKDEYETNCKLO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.81, ALogP 4.32, HBA 3, HBD 2, PSA 62.71, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2ncco2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: ZYNDDSSIMFYWDB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.78, ALogP 3.98, HBA 5, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: ASYGQDSJBNRVJA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.83, ALogP 5, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): O=C(Cn1c(-c2ccc(Cl)cc2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: JPINOXRKDZGUGH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.28, ALogP 5.65, HBA 3, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): O=C(Cn1c(-c2ccc(F)cc2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: ARQWQXPRWUSIJT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.82, ALogP 5.13, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)Nc1ccc(Cl)cc1
InChIKey: QZFMSJABJRGZAY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.76, ALogP 3.64, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal BRD4 bromodomain expressed in Escherichia coli BL21(DE3) after 30 mins by luminescence proximity homogeneous assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NC1CCCCC1
InChIKey: PYHOXMAWNFWUFP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 438.51, ALogP 3.14, HBA 7, HBD 3, PSA 112.79, QED 0.58
Compound (SMILES): Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1
InChIKey: XBEQSQDCBSKCHJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase assessed as reduction in viral replication after 72 hrs by indirect immunofluorescence assay
Measurement: EC50 = 2.908 nM (pChEMBL 8.539999961853027)
Descriptors: MW 517.41, ALogP 6.73, HBA 5, HBD 0, PSA 56.49, QED 0.25
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(Cl)c1
InChIKey: ZEQIDWZOBUPIGE-JFDVKVQISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 411.95, ALogP 3.39, HBA 4, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccccc3OC(F)(F)F)cc2)nc2ccncc2c1O
InChIKey: VHBHGRJDLFMVBX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant full length PDE2A3 using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.35, ALogP 5.44, HBA 5, HBD 1, PSA 79.03, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccncc3Cl)cc2)nc2ccncc2c1O
InChIKey: GOHARMVRTSXQJV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrate mix after 30 mins by microplate reader
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.79, ALogP 4.59, HBA 5, HBD 1, PSA 82.69, QED 0.57
Compound (SMILES): N#Cc1c(-c2ccc(-c3cn[nH]c3)cc2)nc2ccncc2c1O
InChIKey: NMGJYUYFTZPWPH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrate mix after 30 mins by microplate reader
Measurement: IC50 > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 313.32, ALogP 3.26, HBA 5, HBD 2, PSA 98.48, QED 0.59
Compound (SMILES): N#Cc1c(-c2ccc(-c3cncnc3)cc2)nc2ccncc2c1O
InChIKey: LWTMRJZFKUQMKZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrate mix after 30 mins by microplate reader
Measurement: IC50 > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 325.33, ALogP 3.33, HBA 6, HBD 1, PSA 95.58, QED 0.61
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccncc3)cc2)nc2ccncc2c1O
InChIKey: CUEDKCWEJFXIDY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrate mix after 30 mins by microplate reader
Measurement: IC50 > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 324.34, ALogP 3.94, HBA 5, HBD 1, PSA 82.69, QED 0.6
Compound (SMILES): N#Cc1c(-c2ccc(-c3cccnc3)cc2)nc2ccncc2c1O
InChIKey: CSQMPZIBIWKOFR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrate mix after 30 mins by microplate reader
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 324.34, ALogP 3.94, HBA 5, HBD 1, PSA 82.69, QED 0.6
Compound (SMILES): Cc1cc(-c2ccc(-c3nc4ccncc4c(O)c3C#N)cc2)ccn1
InChIKey: LKTSKFINPOYPKI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrate mix after 30 mins by microplate reader
Measurement: IC50 > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 338.37, ALogP 4.24, HBA 5, HBD 1, PSA 82.69, QED 0.59
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ccc(C(=O)O)s2)c1
InChIKey: WPYAKNLHOYCWAN-AAXUHFPESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.58, ALogP 4, HBA 5, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): O=C(O)CCc1cccc(N2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)c1
InChIKey: XUWVCPYSUSCWLU-YVRUHCSNSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.9, ALogP 4.01, HBA 3, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2Cc2cccc(CC(=O)O)c2)c1
InChIKey: PLTQLAIXNAHXJI-PCBIHFGQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 3.27, HBA 3, HBD 2, PSA 77.84, QED 0.68
Compound (SMILES): O=C(O)Cc1cccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)c1
InChIKey: UWSCJMNTBCHLKW-ORMBLBCUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.93, ALogP 3.66, HBA 3, HBD 2, PSA 77.84, QED 0.6
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)s1
InChIKey: FISCKHIBKSXUOC-JFDVKVQISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.96, ALogP 4.18, HBA 4, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccccc3)c2)n1
InChIKey: TZZLWYONQVXDRN-JEUBMUGFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.64, ALogP 4.75, HBA 6, HBD 2, PSA 90.73, QED 0.31
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccc(Cl)cc3)c2)n1
InChIKey: FZLGDIHXQOETBY-PCBIHFGQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 529.08, ALogP 5.4, HBA 6, HBD 2, PSA 90.73, QED 0.27
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccc4ccccc4c3)c2)n1
InChIKey: PKTGJPBPSDSGSS-LRDZJWBWSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.7, ALogP 5.9, HBA 6, HBD 2, PSA 90.73, QED 0.19
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O
InChIKey: JZHJLBPBQKPTNX-UBHSHLNASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 394.45, ALogP -0.99, HBA 6, HBD 7, PSA 157.54, QED 0.27
Compound (SMILES): CCN1CCN(C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C(=O)C1=O
InChIKey: JJDCMTCOALMMMX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 491.57, ALogP 3.15, HBA 6, HBD 3, PSA 124.84, QED 0.36
Compound (SMILES): CN1CCN(C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1
InChIKey: PJFLXGZBIGGCCN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.58, ALogP 3.71, HBA 5, HBD 3, PSA 90.7, QED 0.52
Compound (SMILES): Cc1nccc(-c2ccc(-c3nc4ccncc4c(O)c3C#N)cc2)c1Cl
InChIKey: CISUHHMWKWDMFJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrate mix after 30 mins by microplate reader
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.82, ALogP 4.9, HBA 5, HBD 1, PSA 82.69, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3nc4ccncc4c(O)c3C#N)cc2)cn1
InChIKey: WDAXLBAKDGINEB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrate mix after 30 mins by microplate reader
Measurement: IC50 > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 327.35, ALogP 3.27, HBA 6, HBD 1, PSA 87.62, QED 0.61
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1
InChIKey: BFGMQGPZOKNHIO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrate mix after 30 mins by microplate reader
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.4, ALogP 3.89, HBA 6, HBD 1, PSA 87.62, QED 0.59
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN(CCO)Cc2ccc3c(c2)OCO3)cc1
InChIKey: KVCLJRMRZPBUCP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 501.61, ALogP 4.97, HBA 7, HBD 3, PSA 97.05, QED 0.28
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)N2CCOCC2)cc1
InChIKey: UDRLGKLMELHCPA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 436.54, ALogP 3.79, HBA 5, HBD 3, PSA 96.69, QED 0.53
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F
InChIKey: RECVUKARQVUVBY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 451.45, ALogP 3.82, HBA 6, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): COc1cccc(-c2cccc([C@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F
InChIKey: RECVUKARQVUVBY-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.45, ALogP 3.82, HBA 6, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12
InChIKey: SBEZWYLMOCADFN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.41, ALogP 2.46, HBA 7, HBD 1, PSA 92.65, QED 0.72
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1
InChIKey: VTIOIFVOIUBNKP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 434.45, ALogP 3.07, HBA 7, HBD 1, PSA 88.99, QED 0.68
Compound (SMILES): NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12
InChIKey: MNFPPKGDMSWYSF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 470.43, ALogP 3.67, HBA 7, HBD 1, PSA 88.99, QED 0.58
Compound (SMILES): COc1cncc(-c2cccc(C3(c4ccc(OC(F)F)cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1
InChIKey: GIMSIOKOSRIQLD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.47, ALogP 4.28, HBA 7, HBD 1, PSA 85.33, QED 0.51
Compound (SMILES): NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCC(F)(F)CN12
InChIKey: BIXBSTCQPHUSBY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 487.43, ALogP 4.41, HBA 6, HBD 1, PSA 76.1, QED 0.43
Compound (SMILES): COc1ccc(F)c(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1
InChIKey: WBBGIHPOPYLPCW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.45, ALogP 3.82, HBA 6, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): COc1ccc(C2(c3ccc(F)c(-c4cccnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1C
InChIKey: YGQLOGGNUHAJMB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 465.48, ALogP 4.13, HBA 6, HBD 1, PSA 76.1, QED 0.63
Compound (SMILES): COCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1
InChIKey: DOQWIXXNZSOWDD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.43, ALogP 3.21, HBA 6, HBD 1, PSA 72.44, QED 0.55
Compound (SMILES): COCCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1
InChIKey: KCOKKZSYHQPAAF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 474.46, ALogP 3.6, HBA 6, HBD 1, PSA 72.44, QED 0.39
Compound (SMILES): NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(OCCCF)c2)C2=NCC(F)(F)CN12
InChIKey: CGCZYUBHKQMTSE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 468.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.44, QED 0.47
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCCF)c2)C2=NCC(F)(F)CN12
InChIKey: CGCZYUBHKQMTSE-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 468.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.44, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: YTKHAHHJHBKCSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)cn3c2Br)CC1
InChIKey: ABOMOADQIGPATC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.49, ALogP 1.95, HBA 9, HBD 1, PSA 111.96, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(C#N)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: JZTGIORHYWJCNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.61, ALogP 1.06, HBA 10, HBD 1, PSA 135.75, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: HLDCXWKYXYQREF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.04, ALogP 1.84, HBA 9, HBD 1, PSA 111.96, QED 0.42
Compound (SMILES): CNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: MANMLCIYGOEBFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.41, ALogP 1.47, HBA 7, HBD 2, PSA 100.44, QED 0.56
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: YUVFYCPOFNWZOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.54, ALogP 1.17, HBA 9, HBD 2, PSA 112.91, QED 0.43
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: GOKBGUCIHYFXGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 1.79, HBA 8, HBD 2, PSA 103.68, QED 0.42
Compound (SMILES): COCCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: NVUXGYQVPVQMTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 1.88, HBA 8, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): O=C(N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O)c1ccc(F)cc1
InChIKey: SZCPTIMHIJLVPQ-UWVGGRQHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 330.34, ALogP -0.58, HBA 5, HBD 5, PSA 115.73, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O)c1ccc(F)cc1
InChIKey: QQOFHPPYAYCNKT-BZSNNMDCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 477.51, ALogP 0.14, HBA 6, HBD 6, PSA 144.83, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CS)NC(=O)c1ccc(F)cc1)C(=O)O
InChIKey: OOELBFKJLWQETI-UWVGGRQHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.35, ALogP -0.1, HBA 5, HBD 5, PSA 132.8, QED 0.41
Compound (SMILES): O=C(NO)[C@H]1CCC(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: UNZVEKIWWIPTLX-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 310.35, ALogP 2.35, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1CSC(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: ZNKFBFNCKBPGMH-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 328.39, ALogP 2.9, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: TZRWLUAWTLLHBS-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.39, ALogP 1.54, HBA 5, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): O=C(NO)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XYGPNXMBVTVKDQ-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 346.41, ALogP 2.01, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UNRBDNFPHSIAEP-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.45, ALogP 1.92, HBA 5, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: FEUGLHVWLKFXEV-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.41, ALogP 1.41, HBA 5, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: MTFHBXMAOFMWAG-JTQLQIEISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 339.4, ALogP 0.8, HBA 6, HBD 2, PSA 99.6, QED 0.63
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)cc2)cc1
InChIKey: CYFUZHPFHKFWQX-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.47, ALogP 2.06, HBA 7, HBD 2, PSA 105.17, QED 0.55
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: UCAJNLLYTGJPBY-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.89, ALogP 2.7, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: WIOGWLUNCZARAP-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.44, ALogP 2.19, HBA 6, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C(NO)[C@@H]1C[S+]([O-])CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FYFJMQCWKQDEQR-FZADBTJQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.45, ALogP 0.94, HBA 5, HBD 2, PSA 109.77, QED 0.47
Compound (SMILES): O=C(NO)[C@@H]1CS(=O)(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VVEIZVKRPYJCPP-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 396.45, ALogP 0.6, HBA 6, HBD 2, PSA 120.85, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1CS(=O)(=O)CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LXQUQEBAZBLBEJ-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.89, ALogP 1.38, HBA 7, HBD 2, PSA 130.08, QED 0.52
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NC(C)(C)C)cc1
InChIKey: OASJNGGOUCKBLZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.94, ALogP 5.13, HBA 4, HBD 1, PSA 70.71, QED 0.64
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: ALMASABXCFFRHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.94, ALogP 4.11, HBA 5, HBD 2, PSA 90.94, QED 0.61
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: FOEGMCMLXFDQTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.93, ALogP 4.08, HBA 5, HBD 0, PSA 71.15, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: GQTKYRSGBNQPSZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 438.92, ALogP 4.31, HBA 6, HBD 2, PSA 100.17, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(C#N)cc2)c(C)c1Cc1ccc(F)cc1
InChIKey: RGTOVMNBRPZHNO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 305.36, ALogP 4.09, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(F)cc1
InChIKey: XPBGWWALRCLTNG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 339.8, ALogP 4.74, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)c1Cc1ccc(F)cc1
InChIKey: ANRVJQZMCWCTRO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 373.35, ALogP 5.11, HBA 3, HBD 0, PSA 41.61, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(C#N)cc2Cl)c(C)c1Cc1ccc(F)cc1
InChIKey: MQQBJQWLIILIBT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.8, ALogP 4.74, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(F)cc1
InChIKey: NZJFTKHALUDEJG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 341.77, ALogP 4.95, HBA 4, HBD 0, PSA 50.84, QED 0.68
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1-c1ccc(F)cc1
InChIKey: PEIRPJCUYQRMEP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 325.77, ALogP 4.82, HBA 3, HBD 0, PSA 41.61, QED 0.68
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CCc1ccc(F)cc1
InChIKey: CUFOUBWWDMDBOO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.83, ALogP 4.94, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1C(O)c1ccc(F)cc1
InChIKey: BXNHDJGRDAQOBY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 355.8, ALogP 4.24, HBA 4, HBD 1, PSA 61.84, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccccc1C(N)=O
InChIKey: OSJROZNFBVPGFC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77