lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc2c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)cnc12
InChIKey: OMAOTMMMFIUYGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.81, ALogP 2.28, HBA 5, HBD 1, PSA 87.78, QED 0.75
Compound (SMILES): O=C(Cn1cnc2ncccc2c1=O)NCCc1ccc(Cl)cc1
InChIKey: LTXRMKXVBGTLSA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 342.79, ALogP 1.8, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=C(Cn1cnc2cnccc2c1=O)NCCc1ccc(Cl)cc1
InChIKey: IHTBJQAPPKVYEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 342.79, ALogP 1.8, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=c1c2cccnc2ncn1Cc1noc(CCc2ccc(Cl)cc2)n1
InChIKey: FWYRYRIWMHHWCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 367.8, ALogP 2.66, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIKey: SAMJQPAXJHTPPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 367.8, ALogP 2.66, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nnc(CCc2ccc(Cl)cc2)o1
InChIKey: AXVWPJGJCGMVLQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.8, ALogP 2.66, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): O=c1c2ccnnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIKey: XGOIBVXKMMOVSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 368.78, ALogP 2.06, HBA 8, HBD 0, PSA 99.59, QED 0.53
Compound (SMILES): O=c1c2cncnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIKey: SZOFJGFPAKXGKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 368.78, ALogP 2.06, HBA 8, HBD 0, PSA 99.59, QED 0.53
Compound (SMILES): O=c1c2nccnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIKey: NAOMZGKLBJKTAT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 368.78, ALogP 2.06, HBA 8, HBD 0, PSA 99.59, QED 0.53
Compound (SMILES): Cc1ccnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12
InChIKey: UZYVKXQRCHHNOU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.82, ALogP 2.97, HBA 7, HBD 0, PSA 86.7, QED 0.53
Compound (SMILES): Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21
InChIKey: AWJBWNUUODWOKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.8, ALogP 2, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): Cn1cnc2ncn(Cc3noc(CCc4ccc(Cl)cc4)n3)c(=O)c21
InChIKey: CQQRVWPXVJWBRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.8, ALogP 2, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): Cn1ncc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21
InChIKey: GVDZPSKDMZOKOZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 370.8, ALogP 2, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CCc2ccc(Cl)nc2)no1
InChIKey: QFPHKALUCGSAJI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 368.78, ALogP 2.06, HBA 8, HBD 0, PSA 99.59, QED 0.5
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CC(O)c2ccc(Cl)cc2)no1
InChIKey: PIMAYQFCABRHBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.8, ALogP 2.15, HBA 8, HBD 1, PSA 106.93, QED 0.56
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CC(F)c2ccc(Cl)cc2)no1
InChIKey: PJMMWANXHNLCLA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 385.79, ALogP 3.13, HBA 7, HBD 0, PSA 86.7, QED 0.52
Compound (SMILES): CC(Cc1nc(Cn2cnc3ncccc3c2=O)no1)c1ccc(Cl)cc1
InChIKey: QJBLCHBIHYCOJP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 381.82, ALogP 3.22, HBA 7, HBD 0, PSA 86.7, QED 0.53
Compound (SMILES): O=c1c2cccnc2ncn1Cc1noc(/C=C/c2ccc(Cl)cc2)n1
InChIKey: FNDVNJLIBJSDBE-VMPITWQZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 365.78, ALogP 3.05, HBA 7, HBD 0, PSA 86.7, QED 0.55
Compound (SMILES): C/C(=C\c1nc(Cn2cnc3ncccc3c2=O)no1)c1ccc(Cl)cc1
InChIKey: IWTIXSBYEURJEK-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 379.81, ALogP 3.44, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): C/C(=C\c1nc(Cn2cnc3ncn(C)c3c2=O)no1)c1ccc(Cl)cc1
InChIKey: GMKXACFKVYHBLC-YRNVUSSQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 382.81, ALogP 2.78, HBA 8, HBD 0, PSA 91.63, QED 0.54
Compound (SMILES): C/C(=C\c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
InChIKey: ILSIWKXOFBZDGE-YRNVUSSQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 382.81, ALogP 2.78, HBA 8, HBD 0, PSA 91.63, QED 0.54
Compound (SMILES): C#Cc1ccc(CCC(=O)O)cc1
InChIKey: BSEGSZWCQJVFRK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.2, ALogP 1.69, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CCCCCCCC#Cc1ccc(CCC(=O)O)cc1
InChIKey: NROHDYRGZMFFPN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 272.39, ALogP 4.42, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): O=C(O)CCc1ccc(C#CCc2ccccc2)cc1
InChIKey: WGNMCXSEQUMVBE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 264.32, ALogP 3.3, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(C#CCCc2ccccc2)cc1
InChIKey: ZNSKQVAHOOOMGL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 278.35, ALogP 3.69, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(C#CC2CC2)cc1
InChIKey: WEGPJGJPTRKDTR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 214.26, ALogP 2.47, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C(O)CCc1ccc(C#CC2CCCC2)cc1
InChIKey: DAGZZCKKEKNMKE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 242.32, ALogP 3.25, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COC(=O)c1cc(NC2=NC(=O)/C(=C/c3ccc(C)cc3)S2)ccc1O
InChIKey: VHRVIZSKPPJCNT-SXGWCWSVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.41, ALogP 3.57, HBA 6, HBD 2, PSA 87.99, QED 0.49
Compound (SMILES): COc1cc(/C=C/c2ccc(OCC(=O)NCCN(C)Cc3ccccc3OC)cc2)cc(OC)c1
InChIKey: AIWHMOAUPXOKDO-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 30980 nM (pChEMBL 4.510000228881836)
Descriptors: MW 490.6, ALogP 4.51, HBA 6, HBD 1, PSA 69.26, QED 0.36
Compound (SMILES): CCN(CCNC(=O)COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
InChIKey: SAQJZZDISDDUPO-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 17460 nM (pChEMBL 4.760000228881836)
Descriptors: MW 504.63, ALogP 4.9, HBA 6, HBD 1, PSA 69.26, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2ccc(OCC(=O)NCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: OUGCGDPMRXTPRT-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 13430 nM (pChEMBL 4.869999885559082)
Descriptors: MW 474.6, ALogP 4.89, HBA 5, HBD 1, PSA 60.03, QED 0.28
Compound (SMILES): CCN(CCCNC(=O)COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1
InChIKey: CFFCJJWKKHEGBQ-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 488.63, ALogP 5.28, HBA 5, HBD 1, PSA 60.03, QED 0.25
Compound (SMILES): COc1cc(/C=C/c2ccc(OCC(=O)NCCCN(C)Cc3ccccc3OC)cc2)cc(OC)c1
InChIKey: FOWUIYPOOQKIFI-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 504.63, ALogP 4.9, HBA 6, HBD 1, PSA 69.26, QED 0.25
Compound (SMILES): CCN(CCCNC(=O)COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
InChIKey: XZVHAKZSJNIPNI-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 518.65, ALogP 5.29, HBA 6, HBD 1, PSA 69.26, QED 0.22
Compound (SMILES): COc1cc(/C=C/c2ccc(OCC(=O)NCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: NQQGSWKVEMWUCD-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 488.63, ALogP 5.28, HBA 5, HBD 1, PSA 60.03, QED 0.25
Compound (SMILES): CCN(CCCCNC(=O)COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1
InChIKey: LSIKGIFEOURDJB-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 502.66, ALogP 5.67, HBA 5, HBD 1, PSA 60.03, QED 0.21
Compound (SMILES): COc1cc(/C=C/c2ccc(OCC(=O)NCCCCN(C)Cc3ccccc3OC)cc2)cc(OC)c1
InChIKey: HPPJRYGTFLJLMM-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 518.65, ALogP 5.29, HBA 6, HBD 1, PSA 69.26, QED 0.22
Compound (SMILES): CCN(CCCCNC(=O)COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
InChIKey: AOWUGOYNWGJDDH-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 532.68, ALogP 5.68, HBA 6, HBD 1, PSA 69.26, QED 0.19
Compound (SMILES): COc1cc(/C=C/c2ccc(OCC(=O)NCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: CABPKWUALKVCTH-BUHFOSPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 20720 nM (pChEMBL 4.679999828338623)
Descriptors: MW 516.68, ALogP 6.06, HBA 5, HBD 1, PSA 60.03, QED 0.19
Compound (SMILES): CCN(CCCCCCNC(=O)COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1
InChIKey: KPFCJNLUZOESQR-CCEZHUSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 530.71, ALogP 6.45, HBA 5, HBD 1, PSA 60.03, QED 0.16
Compound (SMILES): COc1cc(/C=C/c2ccc(OCC(=O)NCCCCCCN(C)Cc3ccccc3OC)cc2)cc(OC)c1
InChIKey: RRFCBVMSNFRIOI-BUHFOSPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 546.71, ALogP 6.07, HBA 6, HBD 1, PSA 69.26, QED 0.16
Compound (SMILES): CCN(CCCCCCNC(=O)COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
InChIKey: UVFOASANNBDTFF-CCEZHUSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 560.74, ALogP 6.46, HBA 6, HBD 1, PSA 69.26, QED 0.14
Compound (SMILES): CC1CCN(CCCOc2nc(-c3ccccc3)nc3c2CCC3)CC1
InChIKey: HJDMNYBCNCJCBH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 351.49, ALogP 4.13, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CN1CCN(CCCOc2nc(-c3ccccc3)nc3c2CCC3)CC1
InChIKey: FUYWOKICVYDIIG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 352.48, ALogP 2.65, HBA 5, HBD 0, PSA 41.49, QED 0.75
Compound (SMILES): c1ccc(-c2nc3c(c(OCCCN4CCN(c5ccccc5)CC4)n2)CCC3)cc1
InChIKey: LBLRAQDKNBHZIA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 414.55, ALogP 4.22, HBA 5, HBD 0, PSA 41.49, QED 0.54
Compound (SMILES): c1ccc(-c2nc3c(c(OCCCN4CCOCC4)n2)CCC3)cc1
InChIKey: ILQZANJOTXRZBO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 102.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 339.44, ALogP 2.73, HBA 5, HBD 0, PSA 47.48, QED 0.76
Compound (SMILES): O=C1CCN(CCCOc2nc(-c3ccccc3)nc3c2CCC3)CC1
InChIKey: DYDIEYCYPAHISG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 188.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 351.45, ALogP 3.07, HBA 5, HBD 0, PSA 55.32, QED 0.75
Compound (SMILES): CN(C)CCCOc1nc(-c2ccccc2)nc2c1CCC2
InChIKey: BBANKPDMSSFEGJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 120.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 297.4, ALogP 2.96, HBA 4, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): CCN(CC)CCCOc1nc(-c2ccccc2)nc2c1CCC2
InChIKey: OSSARWRGUMJPJZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 325.46, ALogP 3.74, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): CC1CCN(CCCOc2nc(-c3ccccc3)nc3c2CCCC3)CC1
InChIKey: MYJGHGXHMIXENY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 365.52, ALogP 4.52, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): CN1CCN(CCCOc2nc(-c3ccccc3)nc3c2CCCC3)CC1
InChIKey: SXGWUBXJWAUYRH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 366.51, ALogP 3.04, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): c1ccc(-c2nc3c(c(OCCCN4CCN(c5ccccc5)CC4)n2)CCCC3)cc1
InChIKey: ZDHLZPDWZDJTSY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 428.58, ALogP 4.61, HBA 5, HBD 0, PSA 41.49, QED 0.51
Compound (SMILES): c1ccc(-c2nc3c(c(OCCCN4CCOCC4)n2)CCCC3)cc1
InChIKey: KNHZQUKSZRBCDC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 119.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.47, ALogP 3.12, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): O=C1CCN(CCCOc2nc(-c3ccccc3)nc3c2CCCC3)CC1
InChIKey: OXFPVZBBMNRXHD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 166.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 365.48, ALogP 3.46, HBA 5, HBD 0, PSA 55.32, QED 0.73
Compound (SMILES): CN(C)CCCOc1nc(-c2ccccc2)nc2c1CCCC2
InChIKey: COEAUKQAMJEJON-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 137.8 nM (pChEMBL 6.860000133514404)
Descriptors: MW 311.43, ALogP 3.35, HBA 4, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): CCN(CC)CCCOc1nc(-c2ccccc2)nc2c1CCCC2
InChIKey: WTZIXIMXZZSROX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 339.48, ALogP 4.13, HBA 4, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): CC1CCN(CCCCOc2nc(-c3ccccc3)nc3c2CCCC3)CC1
InChIKey: LVMPBMZVZIKXBM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 238.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.55, ALogP 4.91, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CC1CCN(CCCCCOc2nc(-c3ccccc3)nc3c2CCCC3)CC1
InChIKey: BZSAMUIMTOCGKS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 353.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 393.58, ALogP 5.3, HBA 4, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): CC1CCN(CCCCCCOc2nc(-c3ccccc3)nc3c2CCCC3)CC1
InChIKey: UDNCTVUKVWOKSV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.6, ALogP 5.69, HBA 4, HBD 0, PSA 38.25, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc3c(c(OCCCN4CCC(C)CC4)n2)CCCC3)cc1
InChIKey: OBCSZQXRDFCBEX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.55, ALogP 4.83, HBA 4, HBD 0, PSA 38.25, QED 0.67
Compound (SMILES): CC1CCN(CCCOc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2CCCC3)CC1
InChIKey: ZCOQVRRBLIKGJA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 433.52, ALogP 5.54, HBA 4, HBD 0, PSA 38.25, QED 0.56
Compound (SMILES): CC1CCN(CCCOc2nc(-c3ccc(Cl)cc3)nc3c2CCCC3)CC1
InChIKey: JESNNOZFPFQFEW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 399.97, ALogP 5.18, HBA 4, HBD 0, PSA 38.25, QED 0.63
Compound (SMILES): CC1CCN(CCCOc2nc(-c3ccc(Cl)cc3)nc3c2CCC3)CC1
InChIKey: SUESOFARPLSFDK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by liquid scintillation counter
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 385.94, ALogP 4.79, HBA 4, HBD 0, PSA 38.25, QED 0.67
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)C2CCCC(N3CCCC3)C21
InChIKey: YJFOWHZFIILTBD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membarnes by liquid scintillation counting method
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 487.48, ALogP 4.66, HBA 4, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)C2CCCC(N3CCC(O)C3)C21
InChIKey: CFCHIEDCTWPVCJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membarnes by liquid scintillation counting method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 503.47, ALogP 3.63, HBA 5, HBD 1, PSA 59.91, QED 0.68
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: PAVYSOUZQLFNIW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells after 45 mins by [35S]GTP-gamma-S binding assay in presence of 10 uM of GDP
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccccc1
InChIKey: GWVQLZBMUDQUPM-ZWKOTPCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by HPLC analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.86, ALogP 1.25, HBA 8, HBD 2, PSA 125.6, QED 0.6
Compound (SMILES): O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)[C@H](O)c1ccccc1
InChIKey: LDLADLRJIZAMTO-PPRPKMEESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.9, ALogP 1.65, HBA 7, HBD 2, PSA 113.24, QED 0.59
Compound (SMILES): O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](O)c1ccccc1
InChIKey: LDLADLRJIZAMTO-DILOTOHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.9, ALogP 1.65, HBA 7, HBD 2, PSA 113.24, QED 0.59
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIKey: JWNURNBUAGMWBQ-CSFVBSKPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by HPLC analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 432.91, ALogP 1.19, HBA 7, HBD 2, PSA 113.24, QED 0.73
Compound (SMILES): CCCC[C@@H](O)C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIKey: FZKSTFJCUAMIPH-JKSUJKDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.87, ALogP 1.07, HBA 8, HBD 2, PSA 125.6, QED 0.66
Compound (SMILES): CCCCON=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: BYCOGUMRBXZRJW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor in human MCF7 cells assessed as ERE-mediated transcriptional activity after 24 hrs by luciferase assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 285.34, ALogP 3.67, HBA 4, HBD 2, PSA 62.05, QED 0.48
Compound (SMILES): C=CCCCON=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HGUJRUNBIMFEND-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor in human MCF7 cells assessed as ERE-mediated transcriptional activity after 24 hrs by luciferase assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 297.35, ALogP 3.83, HBA 4, HBD 2, PSA 62.05, QED 0.35
Compound (SMILES): CC(C)CCON=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RXYDHMNSOMERHU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor in human MCF7 cells assessed as ERE-mediated transcriptional activity after 24 hrs by luciferase assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 299.37, ALogP 3.91, HBA 4, HBD 2, PSA 62.05, QED 0.48
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CC(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: HGVYQVLVRFQQTM-BVVQCZFUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using human N-terminal GST-tagged UBA52 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by coomassie brilliant blue staining-based SDS-PAGE analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 507.72, ALogP 6.46, HBA 5, HBD 0, PSA 84.23, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): CC(Oc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1)c1ccccc1
InChIKey: QGCLEBWNLKEOIY-AMRCTZDCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 453.59, ALogP 5.48, HBA 6, HBD 1, PSA 69.2, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC3CCCCC3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: NAGGFDVMWIVRBJ-GRGXKFILSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 445.61, ALogP 5.3, HBA 6, HBD 1, PSA 69.2, QED 0.53
Compound (SMILES): COCCOc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1
InChIKey: SYOPEQXHXXFFFN-MAEOIBBWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.52, ALogP 3.36, HBA 7, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@H]3CCCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UTHVKVUADCCITP-KAGYGMCKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.58, ALogP 4.29, HBA 7, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UTHVKVUADCCITP-DWLFOUALSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.58, ALogP 4.29, HBA 7, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCCO)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: DNHCGOVYZZILMW-WOVMCDHWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.49, ALogP 2.71, HBA 7, HBD 2, PSA 89.43, QED 0.64
Compound (SMILES): CCOCCOc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1
InChIKey: XXTGOVNHLGNHHK-IZAXUBKRSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.55, ALogP 3.75, HBA 7, HBD 1, PSA 78.43, QED 0.53
Compound (SMILES): CCCOCCOc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1
InChIKey: TWOPWUNWGUBFRQ-PUZFROQSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.57, ALogP 4.14, HBA 7, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): CC(C)OCCOc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1
InChIKey: XWLJPFJBEYJXLA-PUZFROQSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.57, ALogP 4.14, HBA 7, HBD 1, PSA 78.43, QED 0.51
Compound (SMILES): CC(C)(C)OCCOc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1
InChIKey: XEDRHJONZLPWDT-PUZFROQSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.6, ALogP 4.53, HBA 7, HBD 1, PSA 78.43, QED 0.51
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCCOC3CCCC3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: RPEGVUYQAYCTEZ-TYKWCNGQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 461.61, ALogP 4.68, HBA 7, HBD 1, PSA 78.43, QED 0.47
Compound (SMILES): CC(C)CCOCCOc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1
InChIKey: SQBDSANLMVOTII-GRGXKFILSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 463.63, ALogP 4.78, HBA 7, HBD 1, PSA 78.43, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC3CCC3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: YJHCQMYPIYWRES-PUZFROQSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.56, ALogP 4.52, HBA 6, HBD 1, PSA 69.2, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC3CCCC3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: NLNZLUUKZLWEIZ-TYKWCNGQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 431.58, ALogP 4.91, HBA 6, HBD 1, PSA 69.2, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-DSKINZAPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-SLYNCCJLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): CC1(C)CC[C@H](COc2cccc(-c3cn([C@H]4C[C@@H](CN5CCC5)C4)c4ncnc(N)c34)c2)O1
InChIKey: BCTIPSBBPQBXAG-KAGYGMCKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 461.61, ALogP 4.67, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): CC1(C)CC[C@@H](COc2cccc(-c3cn([C@H]4C[C@@H](CN5CCC5)C4)c4ncnc(N)c34)c2)O1
InChIKey: BCTIPSBBPQBXAG-DWLFOUALSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.61, ALogP 4.67, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: LYOCYPVMXHFJAK-YFHMBBFDSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.43, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CO)C1
InChIKey: GGTFGDYZXJIORI-VGWTUOLASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.51, ALogP 3.71, HBA 7, HBD 2, PSA 95.42, QED 0.63
Compound (SMILES): CC12CCC(COc3cccc(-c4cn([C@H]5C[C@@H](CO)C5)c5ncnc(N)c45)c3)(CC1)O2
InChIKey: RCXOHBIYCKGQFU-XALROXTMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 434.54, ALogP 4.1, HBA 7, HBD 2, PSA 95.42, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: CBQODGRJHHJAEC-MDSHCDAHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 521.69, ALogP 3.79, HBA 8, HBD 1, PSA 101.49, QED 0.47
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OCC56CCC(CC5)O6)c4)c4c(N)ncnc43)C2)CC1
InChIKey: FMTQHAXNHBODDV-FYWDEPLMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 516.65, ALogP 3.64, HBA 8, HBD 1, PSA 98.74, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: DAUUMCBTWTZUHH-DWLFOUALSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 495.65, ALogP 3.25, HBA 8, HBD 1, PSA 101.49, QED 0.5
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1F)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: VTEJDQKFIBPFFN-ITXHVEOOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 539.68, ALogP 3.93, HBA 8, HBD 1, PSA 101.49, QED 0.45
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OCC56CCC(CC5)O6)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: GDQNZUACBYERBG-NMHAHAAISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 534.64, ALogP 3.78, HBA 8, HBD 1, PSA 98.74, QED 0.51