lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4ccc(F)cc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: RCGSXNNEINRPEU-KGENOOAVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: KITPIUFCIAUCKI-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)cc(Cl)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GYAZOBIEKWKUTN-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: KASYJQGZUCQXQO-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: BXWJGRFAZAHTIZ-XOYGFPHKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cccc(F)c2)ccc1-n1cnc(C)c1
InChIKey: VOAVANGLSKPOPN-FJWZAKCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: PZZGJFDIBVUQCH-ALMVOQMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: CKKKIXYHRVRAEH-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)cc2F)ccc1-n1cnc(C)c1
InChIKey: NHQULVGPUDQTSC-NOPGXUSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: CKRJBOFKEZOVOC-ALMVOQMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: NNQGRJJMPMNVJR-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(Cl)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: YYYVNYIGLZPZOD-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DLYCRJBHFXFNNZ-HPBYZVIZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccccc4)CON=C23)ccc1-n1cnc(C)c1
InChIKey: IFGWJEDKGZEEME-LPYMAVHISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.54, ALogP 4.8, HBA 6, HBD 0, PSA 51.88, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccc(F)cc4)CON=C23)ccc1-n1cnc(C)c1
InChIKey: NODMPVOFKZYCDL-CIAFOILYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.53, ALogP 4.94, HBA 6, HBD 0, PSA 51.88, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: YRGMMCOPNXRHSC-QYAMMSNYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(=O)O)ccc3s2)n1
InChIKey: CNAYNNSUTSXUJE-UHFFFAOYSA-N
Target: D-beta-D-heptose 7-phosphate kinase (SINGLE PROTEIN), Burkholderia cepacia (strain J2315 / LMG 16656) (Burkholderiacenocepacia (strain J2315))
UniProt: B4EB35
Assay: Inhibition of Burkholderia cenocepacia HldA assessed as ATP depletion after 30 mins by luminescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 453.48, ALogP 3.24, HBA 10, HBD 2, PSA 128.58, QED 0.39
Compound (SMILES): O=C(O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
InChIKey: VNZNZAJGDVEIIU-UHFFFAOYSA-N
Target: D-beta-D-heptose 7-phosphate kinase (SINGLE PROTEIN), Burkholderia cepacia (strain J2315 / LMG 16656) (Burkholderiacenocepacia (strain J2315))
UniProt: B4EB35
Assay: Inhibition of Burkholderia cenocepacia HldA assessed as ATP depletion after 30 mins by luminescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462.32, ALogP 4.53, HBA 8, HBD 2, PSA 110.12, QED 0.41
Compound (SMILES): C[C@H](CCOc1cccnc1)N(C)C
InChIKey: CJOVRHGBQYDTNU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 194.28, ALogP 1.8, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): C[C@H](CCOn1cccn1)N(C)C
InChIKey: GBAFYHSHUNTLNB-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 183.25, ALogP 0.65, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): C[C@H](CCOc1nc(Br)cn1C)N(C)C
InChIKey: BLXVYQSFONFXJI-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.18, ALogP 1.9, HBA 4, HBD 0, PSA 30.29, QED 0.82
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human 3:2 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human 3:2 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOc1nccs1)N(C)C
InChIKey: YQLLVKHAIUKIIW-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 200.31, ALogP 1.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[C@H](CCOc1cnccn1)N(C)C
InChIKey: RQNVFRQAQKESBK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 195.27, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human 3:2 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): COC(=O)C(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: CGKWENCMZIHWAP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.41, ALogP 1.67, HBA 7, HBD 2, PSA 120.49, QED 0.39
Compound (SMILES): COC(=O)CC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: WPRKQIRWRMVZPA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 419.44, ALogP 2.06, HBA 7, HBD 2, PSA 120.49, QED 0.36
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: NPXRXLAGTCLUTF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 433.46, ALogP 2.45, HBA 7, HBD 2, PSA 120.49, QED 0.43
Compound (SMILES): Oc1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)c(O)c1
InChIKey: KPECJCADQDRWRA-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 354.41, ALogP 4.84, HBA 4, HBD 3, PSA 64.85, QED 0.45
Compound (SMILES): c1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)nc1
InChIKey: JKSMWPCPBMIBFS-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 323.4, ALogP 4.83, HBA 3, HBD 1, PSA 37.28, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)c1
InChIKey: MUOLZTFDKQBWFE-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 367.41, ALogP 5.34, HBA 4, HBD 1, PSA 67.53, QED 0.3
Compound (SMILES): COc1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: JMDNXKAWMPEATG-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 352.44, ALogP 5.44, HBA 3, HBD 1, PSA 33.62, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: GQZDURBFXSVNIJ-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 367.41, ALogP 5.34, HBA 4, HBD 1, PSA 67.53, QED 0.3
Compound (SMILES): Oc1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: BSKHVSOGNDEIEA-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 338.41, ALogP 5.14, HBA 3, HBD 2, PSA 44.62, QED 0.5
Compound (SMILES): Cc1ccc(NCn2nc(-c3ccc4ccccc4n3)oc2=S)cc1
InChIKey: INUIGSVETNXOGI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.43, ALogP 4.8, HBA 6, HBD 1, PSA 55.88, QED 0.54
Compound (SMILES): CCOc1ccccc1NCn1nc(-c2ccc3ccccc3n2)oc1=S
InChIKey: PTNYONGYWGFWHL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.46, ALogP 4.89, HBA 7, HBD 1, PSA 65.11, QED 0.48
Compound (SMILES): Fc1ccccc1NCn1nc(-c2ccc3ccccc3n2)oc1=S
InChIKey: GTZHICFKIPBKDW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.39, ALogP 4.63, HBA 6, HBD 1, PSA 55.88, QED 0.54
Compound (SMILES): Fc1cccc(NCn2nc(-c3ccc4ccccc4n3)oc2=S)c1
InChIKey: RUBMXQDWPLCXCA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.39, ALogP 4.63, HBA 6, HBD 1, PSA 55.88, QED 0.54
Compound (SMILES): Fc1ccc(NCn2nc(-c3ccc4ccccc4n3)oc2=S)cc1
InChIKey: LLEBEPFYXKHPCC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 352.39, ALogP 4.63, HBA 6, HBD 1, PSA 55.88, QED 0.54
Compound (SMILES): S=c1oc(-c2ccc3ccccc3n2)nn1CNc1ccccc1Cl
InChIKey: NQOCJFRPGPKRDU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 368.85, ALogP 5.14, HBA 6, HBD 1, PSA 55.88, QED 0.51
Compound (SMILES): S=c1oc(-c2ccc3ccccc3n2)nn1CNc1cccc(Cl)c1
InChIKey: GJVLPLFWSHNJAP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 368.85, ALogP 5.14, HBA 6, HBD 1, PSA 55.88, QED 0.51
Compound (SMILES): S=c1oc(-c2ccc3ccccc3n2)nn1CNc1ccc(Cl)cc1
InChIKey: BXOQCUKDUASLBF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.85, ALogP 5.14, HBA 6, HBD 1, PSA 55.88, QED 0.51
Compound (SMILES): S=c1oc(-c2ccc3ccccc3n2)nn1CNc1ccccc1Br
InChIKey: BFMNULYKDRLRLB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 413.3, ALogP 5.25, HBA 6, HBD 1, PSA 55.88, QED 0.46
Compound (SMILES): CN(Cn1nc(-c2ccc3ccccc3n2)oc1=S)c1ccccc1
InChIKey: AQEIYJWEKUJFNJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 348.43, ALogP 4.51, HBA 6, HBD 0, PSA 47.09, QED 0.51
Compound (SMILES): CCN(Cn1nc(-c2ccc3ccccc3n2)oc1=S)c1ccccc1
InChIKey: KVSDGTMPUFZFMA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 362.46, ALogP 4.9, HBA 6, HBD 0, PSA 47.09, QED 0.47
Compound (SMILES): S=c1oc(-c2ccc3ccccc3n2)nn1CNc1ccccn1
InChIKey: WPHCHVCDWOSXJA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 335.39, ALogP 3.89, HBA 7, HBD 1, PSA 68.77, QED 0.57
Compound (SMILES): S=c1oc(-c2ccc3ccccc3n2)nn1CN1CCOCC1
InChIKey: CYCHZAXJCFZDRM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 328.4, ALogP 2.71, HBA 7, HBD 0, PSA 56.32, QED 0.69
Compound (SMILES): S=c1oc(-c2ccc3ccccc3n2)nn1CN1CCN(c2ccccc2)CC1
InChIKey: XHFQCFJXCOQQNQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 403.51, ALogP 4.2, HBA 7, HBD 0, PSA 50.33, QED 0.48
Compound (SMILES): S=c1oc(-c2ccc3ccccc3n2)nn1CNc1ccccc1
InChIKey: QPWIUOUMTVTDSJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HepG2 cells after 48 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 334.4, ALogP 4.49, HBA 6, HBD 1, PSA 55.88, QED 0.56
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
InChIKey: PYWVMKQJDLHKMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5HT7 receptor expressed in HEK293 assessed as inhibition of 5HT-induced cAMP accumulation
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2cccnc12
InChIKey: ZQUOAIISQYYMQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
InChIKey: AROYESYOAIFFDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5HT7 receptor expressed in HEK293 assessed as inhibition of 5HT-induced cAMP accumulation
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cncc2ccccc12
InChIKey: HNYKNGYYMXLUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5HT7 receptor expressed in HEK293 assessed as inhibition of 5HT-induced cAMP accumulation
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(Cl)cc2c1
InChIKey: IJOWGZZHIHYYGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 513.88, ALogP 4.69, HBA 5, HBD 1, PSA 65.54, QED 0.46
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ncccc2c1
InChIKey: UNXSKPWKGQDDCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.43, ALogP 4.03, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCc2nnn[nH]2)c(NC2CCCC2)n1
InChIKey: PRVYCULSPLQIDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.51, ALogP 1.94, HBA 9, HBD 4, PSA 142.63, QED 0.37
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCCN(C)C)c(NC2CCCC2)n1
InChIKey: XRVJAGGPZDYDCW-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.59, ALogP 3.52, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCNCC2)CC1
InChIKey: PESSXKPMVDCNQD-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 492.46, ALogP 3.38, HBA 7, HBD 4, PSA 94.21, QED 0.47
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: LQMDBOVNAUGROB-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 534.54, ALogP 4.5, HBA 7, HBD 3, PSA 85.42, QED 0.46
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCOCC2)CC1
InChIKey: VEUFFUITUAYLDO-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.41, ALogP 3.94, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@H]2CCCCNC2=O)CC1
InChIKey: XGMASFFIBAMSSU-IBGZPJMESA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.44, ALogP 3.43, HBA 7, HBD 4, PSA 111.28, QED 0.48
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1C(=O)NC1CCN(C)CC1
InChIKey: DSXGDZUOCYHJFB-HNNXBMFYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 467.4, ALogP 3.53, HBA 7, HBD 4, PSA 102.41, QED 0.47
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCNCC2)on1
InChIKey: SFMKVXGJJGANQK-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.32, ALogP 4.65, HBA 7, HBD 3, PSA 87.9, QED 0.55
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) in presence of ATP
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1cccnc1
InChIKey: ALEHKALCLNFZHW-IAGOWNOFSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.28, ALogP 3.76, HBA 7, HBD 3, PSA 92.19, QED 0.58
Compound (SMILES): O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1ccc(F)cc1
InChIKey: SILARZJSHLLLPY-QZTJIDSGSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 435.29, ALogP 4.5, HBA 6, HBD 3, PSA 79.3, QED 0.55
Compound (SMILES): O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1Br
InChIKey: CYYFQJUQUMBOSB-VXGBXAGGSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.09, ALogP 3.46, HBA 6, HBD 3, PSA 79.3, QED 0.7
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCO)c(NC2CCCC2)n1
InChIKey: LXSBESSANKCKCG-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.5, ALogP 2.56, HBA 7, HBD 4, PSA 108.4, QED 0.45
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)N5CCNCC5)c4)c3)nn2CCCN2CCSCC2)C1
InChIKey: DDJHTMHHXPMIFZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 666.68, ALogP 4.18, HBA 7, HBD 2, PSA 99.73, QED 0.38
Compound (SMILES): NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1
InChIKey: XAIUZHJQTOFAGT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 760.77, ALogP 6.13, HBA 7, HBD 2, PSA 99.73, QED 0.13
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: NPRCZDOQTUHSCB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 673.71, ALogP 6.42, HBA 6, HBD 2, PSA 79.42, QED 0.2
Compound (SMILES): NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: TZUDZPIBLDXFKI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 701.72, ALogP 5.36, HBA 7, HBD 2, PSA 96.49, QED 0.18
Compound (SMILES): C[C@@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(N)=O)C2
InChIKey: GOWDSSOIXLHAHJ-AREMUKBSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 671.67, ALogP 6.09, HBA 6, HBD 2, PSA 88.65, QED 0.21
Compound (SMILES): C[C@@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIKey: JJZJEXQVGRSUNR-AREMUKBSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 699.68, ALogP 5.03, HBA 7, HBD 2, PSA 105.72, QED 0.19
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: QGHYOERHLJYUNO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 687.7, ALogP 6.06, HBA 6, HBD 2, PSA 96.49, QED 0.22
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NCc5cccnc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: IFCUEJZPEUAURM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.24, ALogP 4.8, HBA 7, HBD 2, PSA 109.38, QED 0.26
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NC[C@@H]5CCCN5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: UCEUFNZZNLVGCO-NDEPHWFRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.26, ALogP 3.96, HBA 7, HBD 3, PSA 108.52, QED 0.32
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(COCc5cccnc5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: HZCOFZCUIMGIDW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.24, ALogP 5.59, HBA 7, HBD 1, PSA 89.51, QED 0.24
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(COCC5CNCCO5)cc4)c3)nn2CCCN2CCSCC2)C1
InChIKey: FYLPLEPPYZYOGQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.26, ALogP 3.98, HBA 8, HBD 2, PSA 97.88, QED 0.34
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NC[C@@H]5CCCN5)c4)c3)nn2CCCN2CCSCC2)C1
InChIKey: SFODVCALLDJFNP-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 680.71, ALogP 4.61, HBA 7, HBD 3, PSA 108.52, QED 0.3
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NCC5CCCNC5)c4)c3)nn2CCCN2CCSCC2)C1
InChIKey: VZLHTLDQRIGSNE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 694.73, ALogP 4.86, HBA 7, HBD 3, PSA 108.52, QED 0.29
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NCCN5CCOCC5)c4)c3)nn2CCCN2CCSCC2)C1
InChIKey: PKLVMMQQVRPJQX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 710.73, ALogP 4.19, HBA 8, HBD 2, PSA 108.96, QED 0.32
Compound (SMILES): CNC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: XJGXNXYBRRLEED-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 671.67, ALogP 5.97, HBA 6, HBD 2, PSA 74.66, QED 0.21
Compound (SMILES): CN(C)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: JFSHMNWNAXBGLQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 685.7, ALogP 6.31, HBA 6, HBD 1, PSA 65.87, QED 0.21
Compound (SMILES): CN(C)S(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: XXSQRHMSXRRFQG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain-li degradation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 721.76, ALogP 5.43, HBA 7, HBD 1, PSA 82.94, QED 0.21
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NNc1ccccc1)C(=O)O)C(=O)O
InChIKey: VJGPPVUHQVJHJM-KOLCDFICSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 5660 nM (pChEMBL 5.25)
Descriptors: MW 309.32, ALogP 0.41, HBA 5, HBD 5, PSA 141.75, QED 0.42
Compound (SMILES): N[C@@H](C[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIKey: FOWLPLJQDVNWOP-NEPJUHHUSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells by [3H]-D-Asp uptake assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP 0.81, HBA 5, HBD 4, PSA 138.95, QED 0.53
Compound (SMILES): N#CCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: LBUMBNGDQWIQCM-RITPCOANSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells by [3H]-D-Asp uptake assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 200.19, ALogP -0.21, HBA 4, HBD 3, PSA 124.41, QED 0.54
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NO)C(=O)O)C(=O)O
InChIKey: VMZWGONYFYNQHE-UHNVWZDZSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 234.21, ALogP -1.23, HBA 5, HBD 5, PSA 149.95, QED 0.27
Compound (SMILES): NCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: GCNPPUQKACZOES-UHNVWZDZSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 190.2, ALogP -1.16, HBA 4, HBD 4, PSA 126.64, QED 0.42
Compound (SMILES): NCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: APZMCUMLPRUVCO-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 204.23, ALogP -0.77, HBA 4, HBD 4, PSA 126.64, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1CCCN[C@H](C(=O)O)C1
InChIKey: RUDCXNDTVSNUGN-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 187.19, ALogP -0.09, HBA 3, HBD 3, PSA 86.63, QED 0.56
Compound (SMILES): N=C(CF)NCCCC(NC(=O)c1ccccc1)C(N)=O
InChIKey: OLFDULIIJWCYCK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PAD4 (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 294.33, ALogP 0.59, HBA 3, HBD 4, PSA 108.07, QED 0.32
Compound (SMILES): C/C(=N/NC(=N)N)C1=CC(C)(C)CCC1.CC(=O)O
InChIKey: JBEMHYFHHGPHRE-ZXDBEMHSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PAD4 (unknown origin) at 52 degC
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 208.31, ALogP 1.98, HBA 2, HBD 3, PSA 74.26, QED 0.37
Compound (SMILES): COc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: SBFNFABDSZJYPK-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 348.4, ALogP 4.44, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: DDFSEWYRBITSSA-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.43, ALogP 4.99, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC(C)c1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: LGZFNUULAZCXCA-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.45, ALogP 5.55, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CC(C)c1ccccc1-c1ccc(O[C@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: LGZFNUULAZCXCA-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.45, ALogP 5.55, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCCc1ccccc1-c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIKey: VQZHGVRISATOSM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 360.45, ALogP 5.38, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CCCCCc1ccccc1-c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIKey: YYSHTCPHQZNNOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.51, ALogP 6.16, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(-c2ccccc2CCc2ccccc2)cc1
InChIKey: QIHOPWMFPQWRBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.52, ALogP 6.21, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1O[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PXAKBMVJDKGHLM-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 332.4, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1cc(O[C@@H](Cc2ccccc2)C(=O)O)ccc1-c1ccccc1
InChIKey: RKLOUUBHZRRTMP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 332.4, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)c1O[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HDXKLNGXXAFAPN-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 346.43, ALogP 5.05, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1cc(OC(Cc2ccccc2)C(=O)O)cc(C)c1-c1ccccc1
InChIKey: FDKXDQKPXBSEPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 346.43, ALogP 5.05, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1cccc(C)c1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: XJANEQPBBLEESP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 346.43, ALogP 5.05, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(O[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: TYRVZFNSULCREZ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 332.4, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1cccc(-c2ccc(OC(Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: HAVTVADZZNLNFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 332.4, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: FTYUGIQCLGYMCI-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 332.4, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1C
InChIKey: OCEULPGNJHJWSZ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 346.43, ALogP 5.05, HBA 2, HBD 1, PSA 46.53, QED 0.68