lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]nc(Cc2c(F)cccc2F)c2ccccc12
InChIKey: JSAWYXCOLKMTHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR expressed in human SC cells assessed as inhibition of 1 nM DHT-induced cell proliferation after 3 days by WST-8 assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 272.25, ALogP 2.79, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): O=c1[nH]nc(Cc2c(Cl)cccc2Cl)c2ccccc12
InChIKey: DLWWYYGFYVWRIO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR expressed in human SC cells assessed as inhibition of 1 nM DHT-induced cell proliferation after 3 days by WST-8 assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 305.16, ALogP 3.82, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): O=c1[nH]nc(Cc2c(Cl)ccc(Cl)c2Cl)c2ccccc12
InChIKey: NPOQEKKLANXSEV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR expressed in human SC cells assessed as inhibition of 1 nM DHT-induced cell proliferation after 3 days by WST-8 assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 339.61, ALogP 4.47, HBA 2, HBD 1, PSA 45.75, QED 0.7
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@H]1N
InChIKey: BJQZFRDIRCAVNS-PHDIDXHHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 158.2, ALogP 0.03, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@@H]1N(C)C.O=C(O)C(=O)O
InChIKey: YNPXEILCNVYQQH-WLYNEOFISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 186.25, ALogP 0.63, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: YNPXEILCNVYQQH-SCLLHFNJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 186.25, ALogP 0.63, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CNC(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: MGOVPNIGDPBFEZ-ZJLYAJKPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 172.23, ALogP 0.29, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(N(C)C)C1
InChIKey: FZSZKMMXRBDBQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 185.27, ALogP 0.35, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CNC(=S)N1CCC(N(C)C)C1
InChIKey: ZTBUYKIYFWVHAM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 187.31, ALogP 0.13, HBA 2, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): CCNC(=S)N1CCC(N(C)C)C1
InChIKey: OGAIUARROOVRDW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 201.34, ALogP 0.52, HBA 2, HBD 1, PSA 18.51, QED 0.66
Compound (SMILES): CN1CCN(C(=O)N(C)C)CC1
InChIKey: OUVVCIBIGUCHRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 171.24, ALogP -0.08, HBA 2, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): CCNC(=O)N1CCN(C)CC1
InChIKey: JNGRMEMVULIXBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 171.24, ALogP -0.04, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CNC(=S)N1CCN(C)CC1
InChIKey: VFIQPHIYQWWLGJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 173.28, ALogP -0.26, HBA 2, HBD 1, PSA 18.51, QED 0.51
Compound (SMILES): CCNC(=S)N1CCN(C)CC1
InChIKey: IKFGASOKNGAZHX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 187.31, ALogP 0.13, HBA 2, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): CN1CCCN(C(=O)N(C)C)CC1
InChIKey: MKYMXDDUIISFBA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 185.27, ALogP 0.31, HBA 2, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): CN(C)C(=O)N1CCCNCC1
InChIKey: JSFINTBEXKFGPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 171.24, ALogP -0.04, HBA 2, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PEKCKCSKJLOOLM-KKUMJFAQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at GP2b/3a receptor (unknown origin) assessed as inhibition of interaction with fibrinogen after 2 hrs by ELISA
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.43, ALogP -1.08, HBA 5, HBD 6, PSA 183.48, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCOC
InChIKey: QORKHYDTJJDLQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 102.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 522.96, ALogP 5.89, HBA 7, HBD 2, PSA 94.6, QED 0.19
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(NC(=O)C=C)cc23)c1
InChIKey: JVYVRTDXSDBWOT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 388.43, ALogP 3.5, HBA 6, HBD 2, PSA 85.37, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2cc1OCCOC
InChIKey: XNRUSEWMPPSKDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.85, ALogP 5.2, HBA 6, HBD 2, PSA 85.37, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(NC(=O)C=C)c(C(F)(F)F)c3)ncnc2cc1OCCOC
InChIKey: PAWXHHDPFDLOAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 115.1 nM (pChEMBL 6.940000057220459)
Descriptors: MW 501.47, ALogP 4.67, HBA 7, HBD 3, PSA 114.47, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(C#N)c3)ncnc2cc1OCCOC
InChIKey: OGXSIMNGOTWJLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 195.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 407.41, ALogP 3.53, HBA 7, HBD 2, PSA 109.16, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: KJWFTBOQRPCFQT-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 560.4 nM (pChEMBL 6.25)
Descriptors: MW 534.98, ALogP 6.04, HBA 7, HBD 2, PSA 94.6, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)cc3)ncnc2cc1O[C@H]1CCOC1
InChIKey: POJGLMCWEBQVGJ-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 500.53, ALogP 5.38, HBA 7, HBD 2, PSA 94.6, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: HEZQTKMLVXPHPR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 517.97, ALogP 5.29, HBA 8, HBD 2, PSA 107.49, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)cc3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NJCWWWBIFLBHDO-NRFANRHFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 100.1 nM (pChEMBL 7)
Descriptors: MW 483.53, ALogP 4.64, HBA 8, HBD 2, PSA 107.49, QED 0.33
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)C=C)cc23)c1
InChIKey: LLMGJBSMLIPQLV-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 400.44, ALogP 3.65, HBA 6, HBD 2, PSA 85.37, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NPKOZYOFDUHYDT-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 104.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 478.86, ALogP 5.34, HBA 6, HBD 2, PSA 85.37, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(NC(=O)C=C)c(C(F)(F)F)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: OJGVHCIEMQGXOP-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.48, ALogP 4.81, HBA 7, HBD 3, PSA 114.47, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(C#N)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: WRTHUOXDKGEYJQ-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 167.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 419.42, ALogP 3.68, HBA 7, HBD 2, PSA 109.16, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: MLHDLQIHGCIPJQ-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 428.85, ALogP 4.46, HBA 6, HBD 2, PSA 85.37, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O[C@H]1CCOC1
InChIKey: CTBSCTKHZRHHJG-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.3, ALogP 4.57, HBA 6, HBD 2, PSA 85.37, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: HPKILEYSBNGEIE-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.06, ALogP 5.83, HBA 8, HBD 2, PSA 97.84, QED 0.15
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(NC(=O)/C=C/CN(C)C)cc23)c1
InChIKey: CKTSOJJCTHIVBY-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 445.52, ALogP 3.44, HBA 7, HBD 2, PSA 88.61, QED 0.28
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Cl)c(C(F)(F)F)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: MTSCCALHTIRYSN-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 573.6 nM (pChEMBL 6.239999771118164)
Descriptors: MW 523.94, ALogP 5.13, HBA 7, HBD 2, PSA 88.61, QED 0.28
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WBQXMUQWWMPSJG-CDJQDVQCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 615.66, ALogP 4.53, HBA 9, HBD 3, PSA 120.95, QED 0.18
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(C#N)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: NVVTTWKHPCBLSQ-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.5, ALogP 3.47, HBA 8, HBD 2, PSA 112.4, QED 0.35
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DEHYOWDSFWSILS-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 545.62, ALogP 5.17, HBA 8, HBD 2, PSA 97.84, QED 0.18
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: VKSHQYSRUGRAHY-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 563.06, ALogP 5.08, HBA 9, HBD 2, PSA 110.73, QED 0.17
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DXFHXLCLPLZJME-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.61, ALogP 4.43, HBA 9, HBD 2, PSA 110.73, QED 0.19
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: ATTGQOMUGKVOSB-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.94, ALogP 4.25, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: OILOIHUEWGRDJX-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.39, ALogP 4.36, HBA 7, HBD 2, PSA 88.61, QED 0.3
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: CMJJSVIOGHESIX-ILHLOOHCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 510.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 592.07, ALogP 5.97, HBA 8, HBD 2, PSA 97.84, QED 0.21
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)cc3)ncnc2cc1O[C@H]1CCOC1
InChIKey: AYNJDFMFFIERLA-OGPASDKVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 133.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 557.63, ALogP 5.32, HBA 8, HBD 2, PSA 97.84, QED 0.24
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: YXTYFTYDCQXMNE-HVPBSWBLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 575.07, ALogP 5.22, HBA 9, HBD 2, PSA 110.73, QED 0.23
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)cc3)ncnc2cc1O[C@H]1CCOC1
InChIKey: HOXZIBBLGAMPOL-COIATFDQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 540.62, ALogP 4.57, HBA 9, HBD 2, PSA 110.73, QED 0.26
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN(C)C)cc23)c1
InChIKey: XOLQJGVNGIZVGW-ZGBFETHSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Enzyme Assay: A431 Cell Line: 1. 5×103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 100 μl fresh medium was added with various concentrations of compounds into each well, while the medium here was free of FBS.3. After the cells were treated with compounds for 72 hours, 20 μl MTT (5 mg/ml) was added into each well, and then the assay plate was incubated at 37° C. for 4 more hours.4. The assay plate was centrifuged at 800 g for 10 min. The medium was aspirated, 150 μl DMSO was added into each well. The plate was gently shaken for 10 min.5. The absorbance at 570 nm was measured on the plate reader.6. IR %=(WC−WT)/WC×100%.
Measurement: IC50 = 3099 nM (pChEMBL 5.510000228881836)
Descriptors: MW 457.53, ALogP 3.58, HBA 7, HBD 2, PSA 88.61, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: DSJCPDXJBJZMEJ-CWDCEQMOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 535.95, ALogP 5.27, HBA 7, HBD 2, PSA 88.61, QED 0.38
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(C#N)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: XUOCQQYXPHQNIP-WHLIDYPQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 147.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 476.51, ALogP 3.61, HBA 8, HBD 2, PSA 112.4, QED 0.47
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC4CCOCC4)c(NC(=O)/C=C/CN(C)C)cc23)c1
InChIKey: WRUAWDJRNXGHMT-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.56, ALogP 3.97, HBA 7, HBD 2, PSA 88.61, QED 0.38
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC4CCN(C)CC4)c(NC(=O)/C=C/CN(C)C)cc23)c1
InChIKey: GJMAXHYYUIHTKT-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 484.6, ALogP 3.88, HBA 7, HBD 2, PSA 82.62, QED 0.37
Compound (SMILES): O=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: CROUCCLWECZKHT-PXPVJAHISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 526.01, ALogP 5.31, HBA 7, HBD 2, PSA 88.61, QED 0.38
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: PBUHNKLFJPQTHB-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 514, ALogP 5.17, HBA 7, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): O=C1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: JGIWEGURDZFEGD-SNDJDQCESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 520.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 540, ALogP 4.49, HBA 8, HBD 2, PSA 105.68, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C1CC1
InChIKey: CXDDCGQBCOYFSQ-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.92, ALogP 4.76, HBA 6, HBD 2, PSA 79.38, QED 0.48
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C1CC1
InChIKey: TWYABWUURBRPAF-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.97, ALogP 4.78, HBA 7, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C1CC1
InChIKey: QQRIPCOSROOLJG-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 469.95, ALogP 5.15, HBA 6, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): O=C(/C=C/CN1CC(F)(F)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: PPEZEEAPLYITCF-PYKQWIPUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.94, ALogP 4.78, HBA 7, HBD 2, PSA 88.61, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC[S+]([O-])CC1
InChIKey: ZDUWHRWYHHJYGY-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.99, ALogP 3.73, HBA 7, HBD 2, PSA 102.44, QED 0.37
Compound (SMILES): O=C(/C=C/CN1CC[S+]([O-])CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ALYYJSYVJNWOTD-KROLTMCQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 109.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 560.05, ALogP 3.89, HBA 8, HBD 2, PSA 111.67, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC[S+]([O-])CC1
InChIKey: YBGBRWKVGSKVQC-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 356.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 548.04, ALogP 3.75, HBA 8, HBD 2, PSA 111.67, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C1CC1)C1CC1
InChIKey: YIZJGXYGVQMQIR-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.96, ALogP 5.3, HBA 6, HBD 2, PSA 79.38, QED 0.4
Compound (SMILES): O=C(/C=C/CN(C1CC1)C1CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: FJNJCQOYEGCBBS-ZGTHZTNPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.02, ALogP 5.46, HBA 7, HBD 2, PSA 88.61, QED 0.33
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C1CC1)C1CC1
InChIKey: VGQBOXGKYXVVED-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.01, ALogP 5.31, HBA 7, HBD 2, PSA 88.61, QED 0.24
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C1CC1)C1CC1
InChIKey: GRONIBCTGDZIRO-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.99, ALogP 5.69, HBA 6, HBD 2, PSA 79.38, QED 0.35
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1CC1
InChIKey: KOMMDNGJCLCAHZ-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 455.92, ALogP 4.81, HBA 6, HBD 3, PSA 88.17, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1CC1
InChIKey: LRTVXQVIODSZCS-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 441.89, ALogP 4.42, HBA 6, HBD 3, PSA 88.17, QED 0.45
Compound (SMILES): O=C(/C=C/CNC1CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: RVSQKIFMHKORJJ-IMLGJKEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 497.96, ALogP 4.58, HBA 7, HBD 3, PSA 97.4, QED 0.37
Compound (SMILES): O=C(/C=C/CNC1CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)F
InChIKey: XNOARGPJYCCLKI-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 477.87, ALogP 5.01, HBA 6, HBD 3, PSA 88.17, QED 0.38
Compound (SMILES): O=C(/C=C/CNC1CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(F)(F)F
InChIKey: UGIWQEBCVHKHIW-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 509.89, ALogP 5.35, HBA 6, HBD 3, PSA 88.17, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1CC(F)(F)C1
InChIKey: VWXKRRPPMLCBGB-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 491.9, ALogP 5.06, HBA 6, HBD 3, PSA 88.17, QED 0.38
Compound (SMILES): CC(C)NC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: PNPLCESPECXCFO-IDOMTICXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.97, ALogP 4.83, HBA 7, HBD 3, PSA 97.4, QED 0.36
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1
InChIKey: DSXOBDJKBFVEOH-KXOMFBTKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 497.6, ALogP 4.5, HBA 7, HBD 2, PSA 88.61, QED 0.35
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1
InChIKey: NAVGIMRWOWYNEP-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 441.54, ALogP 4.34, HBA 6, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1
InChIKey: IMLBZWHQWRDARS-FMIVXFBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 455.56, ALogP 4.73, HBA 6, HBD 2, PSA 79.38, QED 0.38
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CN(C)C4CC4)cc23)c1
InChIKey: RUQDSCKLVMLTGG-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 427.51, ALogP 3.95, HBA 6, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN(C)C4CC4)cc23)c1
InChIKey: GULNNJGIWQDXHX-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 441.54, ALogP 4.34, HBA 6, HBD 2, PSA 79.38, QED 0.38
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CNC4CC4)cc23)c1
InChIKey: IUUHKMMSPMWKTL-XBGMYJNYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 469.55, ALogP 3.77, HBA 7, HBD 3, PSA 97.4, QED 0.32
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CNC4CC4)cc23)c1
InChIKey: JIKYFUDCMJVAKP-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.48, ALogP 3.61, HBA 6, HBD 3, PSA 88.17, QED 0.39
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CNC4CC4)cc23)c1
InChIKey: GZYMSFBPJKRTBZ-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 427.51, ALogP 4, HBA 6, HBD 3, PSA 88.17, QED 0.35
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CNC(C)C)cc23)c1
InChIKey: PMCYOYPVLDNCBF-JLXBBBJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 471.56, ALogP 4.02, HBA 7, HBD 3, PSA 97.4, QED 0.32
Compound (SMILES): Brc1ccc(-n2c(-c3c(-c4ccccc4)[nH]c4ccc(Br)cc34)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: PZKQLGITSOVYAB-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack beans urease assessed as hydrolysis of urea into ammonia preincubated for 10 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 645.4, ALogP 10.55, HBA 2, HBD 1, PSA 33.61, QED 0.2
Compound (SMILES): Clc1ccc(-n2c(-c3c(-c4ccccc4)[nH]c4ccc(Br)cc34)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: FRYSBZOAUGDHHK-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack beans urease assessed as hydrolysis of urea into ammonia preincubated for 10 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 600.95, ALogP 10.44, HBA 2, HBD 1, PSA 33.61, QED 0.21
Compound (SMILES): COc1ccc(-n2c(-c3c(-c4ccccc4)[nH]c4ccc(Br)cc34)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: FBVYVAQLQNUVRS-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack beans urease assessed as hydrolysis of urea into ammonia preincubated for 10 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 596.53, ALogP 9.79, HBA 3, HBD 1, PSA 42.84, QED 0.21
Compound (SMILES): Fc1ccc(-n2c(-c3c(-c4ccc(Cl)cc4)[nH]c4ccccc34)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: UTOHVLOPDNPBRA-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack beans urease assessed as hydrolysis of urea into ammonia preincubated for 10 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 540.04, ALogP 9.81, HBA 2, HBD 1, PSA 33.61, QED 0.23
Compound (SMILES): Clc1ccc(-c2[nH]c3ccccc3c2-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1
InChIKey: AMBILOSFOPYDRL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack beans urease assessed as hydrolysis of urea into ammonia preincubated for 10 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 522.05, ALogP 9.67, HBA 2, HBD 1, PSA 33.61, QED 0.24
Compound (SMILES): Brc1ccc(-c2[nH]c3ccccc3c2-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1
InChIKey: WYCCIXGRPXNLTL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack beans urease assessed as hydrolysis of urea into ammonia preincubated for 10 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 566.5, ALogP 9.78, HBA 2, HBD 1, PSA 33.61, QED 0.22
Compound (SMILES): Brc1ccc(-c2[nH]c3ccccc3c2-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(Br)cc2)cc1
InChIKey: RZFGGGFWZNQREW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack beans urease assessed as hydrolysis of urea into ammonia preincubated for 10 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 11350 nM (pChEMBL 4.949999809265137)
Descriptors: MW 645.4, ALogP 10.55, HBA 2, HBD 1, PSA 33.61, QED 0.2
Compound (SMILES): Fc1ccc(-n2c(-c3c(-c4ccc(Br)cc4)[nH]c4ccccc34)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: UAUVMOJLJLHCKZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack beans urease assessed as hydrolysis of urea into ammonia preincubated for 10 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 584.49, ALogP 9.92, HBA 2, HBD 1, PSA 33.61, QED 0.21
Compound (SMILES): COc1ccc(-n2c(-c3c(-c4ccc(Br)cc4)[nH]c4ccccc34)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: NGCRBBSASRERMO-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack beans urease assessed as hydrolysis of urea into ammonia preincubated for 10 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 29120 nM (pChEMBL 4.539999961853027)
Descriptors: MW 596.53, ALogP 9.79, HBA 3, HBD 1, PSA 42.84, QED 0.21
Compound (SMILES): Cc1ccc(-n2c(-c3c(-c4ccc(C(F)(F)F)cc4)[nH]c4ccccc34)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: BWLUOWYGBIIQGI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack beans urease assessed as hydrolysis of urea into ammonia preincubated for 10 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 569.63, ALogP 10.35, HBA 2, HBD 1, PSA 33.61, QED 0.22
Compound (SMILES): Fc1ccc(-n2c(-c3c(-c4ccc(C(F)(F)F)cc4)[nH]c4ccccc34)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: FYWTUQCTQOOUOD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack beans urease assessed as hydrolysis of urea into ammonia preincubated for 10 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 573.59, ALogP 10.18, HBA 2, HBD 1, PSA 33.61, QED 0.2
Compound (SMILES): FC(F)(F)c1ccc(-c2[nH]c3ccccc3c2-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1
InChIKey: BAQSHBZCUHZUSE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack beans urease assessed as hydrolysis of urea into ammonia preincubated for 10 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 590.05, ALogP 10.69, HBA 2, HBD 1, PSA 33.61, QED 0.21
Compound (SMILES): O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(Cn4ccnc4)cc3)ccc2[nH]1
InChIKey: YUMCTBMIGMUWDS-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human SIRT6 deacetylase activity using Arg-His-Lys-Lys(AC)-AMC as a substrate by fluorescence assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 397.42, ALogP 1.26, HBA 6, HBD 3, PSA 129.71, QED 0.47
Compound (SMILES): O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3cccc(CCc4ccncc4)c3)ccc2[nH]1
InChIKey: LXLOKEPIZACOOX-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human SIRT6 deacetylase activity using Arg-His-Lys-Lys(AC)-AMC as a substrate by fluorescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 422.47, ALogP 2.2, HBA 5, HBD 3, PSA 124.78, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2nscc12)[C@H]1CNC(=O)O1
InChIKey: BSFUHMDTDNBQOX-XLKFXECMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes in presence of 90% human blood assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 380.38, ALogP 3.43, HBA 7, HBD 1, PSA 78.27, QED 0.73
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2ncsc12)[C@H]1CNC(=O)O1
InChIKey: UEXRLLQHLQCPLR-AMIZOPFISA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.38, ALogP 3.43, HBA 7, HBD 1, PSA 78.27, QED 0.73
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: WBQDVZMETQWVQD-VIFPVBQESA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of MTHFD1 (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.38, ALogP -0.37, HBA 8, HBD 8, PSA 242.62, QED 0.27
Compound (SMILES): CCC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: YJSPSLIZUIOLBQ-YHDXOSERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.57, ALogP 4.5, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): CCC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: YJSPSLIZUIOLBQ-MYGUGTDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.57, ALogP 4.5, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PSXFNRVJRFXGLI-RXSHMUQTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.54, ALogP 4.11, HBA 7, HBD 0, PSA 92.04, QED 0.63
Compound (SMILES): CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PSXFNRVJRFXGLI-ODPOYXBCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.54, ALogP 4.11, HBA 7, HBD 0, PSA 92.04, QED 0.63
Compound (SMILES): COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WVTQRJIPWYDWIR-DJZJEIQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.51, ALogP 3.72, HBA 7, HBD 0, PSA 92.04, QED 0.67
Compound (SMILES): COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WVTQRJIPWYDWIR-KKQDUSGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.51, ALogP 3.72, HBA 7, HBD 0, PSA 92.04, QED 0.67
Compound (SMILES): C=CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XKFMTFBISBVELP-MYGUGTDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 458.55, ALogP 4.28, HBA 7, HBD 0, PSA 92.04, QED 0.46
Compound (SMILES): C=CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XKFMTFBISBVELP-YHDXOSERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 458.55, ALogP 4.28, HBA 7, HBD 0, PSA 92.04, QED 0.46
Compound (SMILES): COC[C@@]1(CCCCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ZKIYNWJCXRAJTI-IWIVTERYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 614.52, ALogP 5.7, HBA 7, HBD 0, PSA 92.04, QED 0.15
Compound (SMILES): COC[C@@]1(CCCCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ZKIYNWJCXRAJTI-QASJVYOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 614.52, ALogP 5.7, HBA 7, HBD 0, PSA 92.04, QED 0.15
Compound (SMILES): COC[C@@]1(CCOCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WWRIVEXNBFLAKY-XDOJKHARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 616.49, ALogP 4.54, HBA 8, HBD 0, PSA 101.27, QED 0.17
Compound (SMILES): COC[C@@]1(CCOCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WWRIVEXNBFLAKY-ARIUPOJHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 616.49, ALogP 4.54, HBA 8, HBD 0, PSA 101.27, QED 0.17
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCCc2ccccc21
InChIKey: GVIXTTYIECEGAU-IVVJPBLYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual luciferase reporter assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.42, ALogP 5.33, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(C2CC2)=C1C(C)C
InChIKey: FHOBBJDFMVSLRC-FKXLRVRBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual luciferase reporter assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 326.48, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48