lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccccc2O)cc1
InChIKey: KTKAZRZBDAAGEN-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.47, ALogP 1.34, HBA 6, HBD 4, PSA 107.89, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cccc(O)c2)cc1
InChIKey: GIAUGDOZWLPPGQ-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.47, ALogP 1.34, HBA 6, HBD 4, PSA 107.89, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(O)cc2)cc1
InChIKey: GFBZFABBBFKBFQ-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 380.47, ALogP 1.34, HBA 6, HBD 4, PSA 107.89, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cc(O)cc(O)c2)cc1
InChIKey: RDWCGJFJFNMTCA-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.47, ALogP 1.04, HBA 7, HBD 5, PSA 128.12, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(O)c(O)c2)cc1
InChIKey: BHTZNBYVQOYAHK-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.47, ALogP 1.04, HBA 7, HBD 5, PSA 128.12, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc3c(c2)OCO3)cc1
InChIKey: LTNYUTVFZOSBPA-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 408.48, ALogP 1.36, HBA 7, HBD 3, PSA 106.12, QED 0.51
Compound (SMILES): Cc1ccc(CCNC[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIKey: YSMYHFYQNPTSTR-IBGZPJMESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 392.52, ALogP 2.25, HBA 5, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): C[C@H](NC[C@H](O)COc1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc12
InChIKey: SFAJKOIEAAFWCY-LPHOPBHVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 414.53, ALogP 3.3, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RCRMPBCTMFFYJH-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 409.46, ALogP 1.54, HBA 7, HBD 3, PSA 130.8, QED 0.29
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: BQBSHJUQVIWEFM-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.38, ALogP 3.28, HBA 5, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: KHLCOSGYTJPDNE-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 461.41, ALogP 3.67, HBA 5, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCO)CCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CYNFCGYKMNBNLR-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 477.41, ALogP 2.64, HBA 6, HBD 3, PSA 99.1, QED 0.43
Compound (SMILES): CCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: GTHAOZQJYKITBT-SFHVURJKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 475.44, ALogP 4.06, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: NHYMWKHINJIWJL-IBGZPJMESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.47, ALogP 4.45, HBA 5, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CCCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: LFHWFPNRUHWUDR-FQEVSTJZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 503.49, ALogP 4.84, HBA 5, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: ZAAZVMJLSXMDHB-IBGZPJMESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 489.47, ALogP 4.31, HBA 5, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)CC2CCCCC2)cc1
InChIKey: FBLJAGQGQQBHGC-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 529.53, ALogP 5.23, HBA 5, HBD 2, PSA 78.87, QED 0.39
Compound (SMILES): CC(C)N(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: WOHKJBQMRNLVHV-SFHVURJKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.44, ALogP 4.06, HBA 5, HBD 2, PSA 78.87, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2)cc1
InChIKey: XQPLBOPPSBAOCM-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 523.48, ALogP 4.85, HBA 5, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2O)cc1
InChIKey: PVNKTEVKLYEYIV-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 539.48, ALogP 4.56, HBA 6, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2)cc1
InChIKey: GCGKFTIWTCUWFE-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 539.48, ALogP 4.56, HBA 6, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccc(O)cc2)cc1
InChIKey: QKTKVWVTCUXPTC-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 539.48, ALogP 4.56, HBA 6, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2O)cc1
InChIKey: KEEMRUCUPOLBSP-FQEVSTJZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 555.48, ALogP 4.26, HBA 7, HBD 4, PSA 119.33, QED 0.25
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccc(O)cc2O)cc1
InChIKey: UBCBFEAFQFSNMP-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 555.48, ALogP 4.26, HBA 7, HBD 4, PSA 119.33, QED 0.26
Compound (SMILES): COc1ccccc1CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: JNCGODQBUQDLHH-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 553.51, ALogP 4.86, HBA 6, HBD 2, PSA 88.1, QED 0.31
Compound (SMILES): COc1cccc(CN(CCc2ccc(Cl)c(Cl)c2)C[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)c1OC
InChIKey: ASWHUVJSQCWYNI-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 583.53, ALogP 4.87, HBA 7, HBD 2, PSA 97.33, QED 0.28
Compound (SMILES): COc1cccc(OC)c1CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: AVDMPADQZCWZGT-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 583.53, ALogP 4.87, HBA 7, HBD 2, PSA 97.33, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc3c2OCO3)cc1
InChIKey: OPOQTEQJKGQYHV-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 567.49, ALogP 4.58, HBA 7, HBD 2, PSA 97.33, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2Cl)cc1
InChIKey: HWASIWRDDYUNPA-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 557.93, ALogP 5.5, HBA 5, HBD 2, PSA 78.87, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2Br)cc1
InChIKey: NLRCUXNAQCWULJ-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 602.38, ALogP 5.61, HBA 5, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2F)cc1
InChIKey: REAHNDOSRQJMDW-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.47, ALogP 4.99, HBA 5, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(F)c2)cc1
InChIKey: WWGZWGCAWTUHCL-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 541.47, ALogP 4.99, HBA 5, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccc(F)cc2)cc1
InChIKey: PWOOSNJNGOSCCW-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 541.47, ALogP 4.99, HBA 5, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2c(F)cccc2F)cc1
InChIKey: KQGYIJNPHWXNEA-IBGZPJMESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 559.46, ALogP 5.13, HBA 5, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccc(F)c(F)c2F)cc1
InChIKey: SVZCHDXRIPMIIX-IBGZPJMESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 577.45, ALogP 5.27, HBA 5, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: DUYHOUPHQKVIPQ-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 613.43, ALogP 5.55, HBA 5, HBD 2, PSA 78.87, QED 0.16
Compound (SMILES): Cc1ccccc1CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: YGQNASRWVQGKKI-QHCPKHFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 537.51, ALogP 5.16, HBA 5, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): Cc1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: NBUXXQAKIDWTON-QHCPKHFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 537.51, ALogP 5.16, HBA 5, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2C(F)(F)F)cc1
InChIKey: PXBPKCJLRURUKW-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 591.48, ALogP 5.87, HBA 5, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CN1C(=O)C(OCc2ccc(C(=N)N)cc2)Oc2cc(C(=O)NCCC(=O)O)ccc21
InChIKey: VWMYUWOYJWIBPV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 426.43, ALogP 1.07, HBA 6, HBD 4, PSA 155.04, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1
InChIKey: GPTQJKRCZSLCPD-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.03, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: LYBUFKRQIFLTMP-XUAPAYBYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human N-terminal GST/His6-tagged CDK1 (M1 to M297 residues)/Cyclin B1 (M1 to V433 residues) expressed in sf9 cells using RB-CTF as substrate by filter binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.38, ALogP 3.21, HBA 6, HBD 2, PSA 69.2, QED 0.4
Compound (SMILES): CN1C(=O)C(OCc2ccc(C(=N)N)cc2)Oc2cc(C(=O)N[C@@H](CC(=O)O)c3ccccc3)ccc21
InChIKey: YNSWFYMVCYAQAR-SVQMELKDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 502.53, ALogP 2.81, HBA 6, HBD 4, PSA 155.04, QED 0.26
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CC(=O)NC2=N)c1Cl
InChIKey: YKHVIGACMSKZNP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 567.84, ALogP 4.48, HBA 7, HBD 4, PSA 136.51, QED 0.33
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2SC)c1Cl
InChIKey: QPSUSLWQDBYHKB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 584.94, ALogP 6.15, HBA 8, HBD 2, PSA 95.92, QED 0.35
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2C)c1Cl
InChIKey: PRJDABIRCYRZFL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki <= 0.01 nM (pChEMBL 11)
Descriptors: MW 552.87, ALogP 5.85, HBA 7, HBD 2, PSA 95.92, QED 0.38
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2C=NCC2)c1Cl
InChIKey: KAYNNYHFHARCLZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 538.84, ALogP 5.46, HBA 7, HBD 2, PSA 95.92, QED 0.42
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(C)=N)c1Cl
InChIKey: JKXFAJKKAORNCV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki <= 0.01 nM (pChEMBL 11)
Descriptors: MW 540.86, ALogP 6.05, HBA 6, HBD 3, PSA 107.41, QED 0.25
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(=N)N)c1Cl
InChIKey: HMYQDPPZFYBXFB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki <= 0.01 nM (pChEMBL 11)
Descriptors: MW 541.85, ALogP 4.94, HBA 6, HBD 4, PSA 133.43, QED 0.25
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2)c1Cl
InChIKey: QBKJMJCFJKCLRF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 536.83, ALogP 5.86, HBA 7, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2C)c1Cl
InChIKey: BPIRVUNGRNOYQT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki <= 0.01 nM (pChEMBL 11)
Descriptors: MW 550.86, ALogP 6.17, HBA 7, HBD 2, PSA 98.14, QED 0.29
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2N)c1Cl
InChIKey: JBLTXNAFEYSKQX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 551.84, ALogP 5.44, HBA 8, HBD 3, PSA 124.16, QED 0.28
Compound (SMILES): CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: LLHSZBPXQIOQJJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 565.87, ALogP 5.9, HBA 8, HBD 3, PSA 110.17, QED 0.25
Compound (SMILES): CCNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: MMBDVBGJNUJKOG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 579.9, ALogP 6.29, HBA 8, HBD 3, PSA 110.17, QED 0.21
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2NC(C)C)c1Cl
InChIKey: KXHOQPZAXTWOOG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 593.92, ALogP 6.68, HBA 8, HBD 3, PSA 110.17, QED 0.2
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)c2ncc[nH]2)c1Cl
InChIKey: IMKBPDVOEPDKGC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 565.87, ALogP 5.98, HBA 7, HBD 3, PSA 112.24, QED 0.24
Compound (SMILES): CCNC(=O)N(C)Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: GZEOQAVNIFNYJR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 570.89, ALogP 5.78, HBA 6, HBD 3, PSA 112.66, QED 0.32
Compound (SMILES): CC(C)C1=NN(CC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(CC(=O)C(C)(C)C)c2ccccc21
InChIKey: VWHMIBZPSCSKIJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.55, ALogP 4.24, HBA 5, HBD 2, PSA 119.38, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCC2)c2ccccc21
InChIKey: PQYMKJVIPJSEGN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 504.59, ALogP 4.78, HBA 5, HBD 2, PSA 119.38, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCCC2)c2ccccc21
InChIKey: KUJCTAHPIZEHFR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 532.64, ALogP 5.56, HBA 5, HBD 2, PSA 119.38, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: ZJQCLCIESPIJML-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 570.69, ALogP 5.8, HBA 5, HBD 2, PSA 119.38, QED 0.44
Compound (SMILES): CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ZTXHKCJFLAZPND-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.5, ALogP 4.18, HBA 4, HBD 2, PSA 102.31, QED 0.74
Compound (SMILES): CC(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: YIJLFMDJGOFZJH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 476.53, ALogP 4.14, HBA 5, HBD 2, PSA 119.38, QED 0.62
Compound (SMILES): CC(C)CCN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: BYGRIQRULBMRSE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 490.6, ALogP 5.6, HBA 4, HBD 2, PSA 102.31, QED 0.5
Compound (SMILES): O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)N2CCCC2)C1=O)Nc1cccc(C(=O)O)c1
InChIKey: UXINEYOTANXNMI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 531.61, ALogP 4.17, HBA 5, HBD 2, PSA 122.62, QED 0.56
Compound (SMILES): CCOCCN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: JIFNMQWJVMHZSY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 492.58, ALogP 4.59, HBA 5, HBD 2, PSA 111.54, QED 0.5
Compound (SMILES): O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C23CC4CC(CC(C4)C2)C3)C1=O)Nc1cccc(C(=O)O)c1
InChIKey: LWFUCTBCDZRRHU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 596.73, ALogP 6.34, HBA 5, HBD 2, PSA 119.38, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: AZYWHZJBCDCHPW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 552.63, ALogP 5.74, HBA 5, HBD 2, PSA 119.38, QED 0.35
Compound (SMILES): O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(C(=O)O)c1
InChIKey: YMDDEXCAAGMUQT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 530.63, ALogP 5.31, HBA 5, HBD 2, PSA 119.38, QED 0.48
Compound (SMILES): O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCCC2)C1=O)Nc1cccc(C(=O)O)c1
InChIKey: VDUORUDYIONOJC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 544.65, ALogP 5.7, HBA 5, HBD 2, PSA 119.38, QED 0.44
Compound (SMILES): CC1CCCC1C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ZRUPEKXQFRVJGS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 544.65, ALogP 5.56, HBA 5, HBD 2, PSA 119.38, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: TVUIMMHGHOEKIU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 532.64, ALogP 5.09, HBA 5, HBD 2, PSA 119.38, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: KUMXVVRZKVAOBR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 546.67, ALogP 5.48, HBA 5, HBD 2, PSA 119.38, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(SCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: HUOIRVSSWJKCQP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 564.71, ALogP 5.64, HBA 6, HBD 2, PSA 119.38, QED 0.38
Compound (SMILES): CN(CC(=O)O)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: LYFCUJOHWZHCFV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 561.68, ALogP 4.99, HBA 6, HBD 2, PSA 122.62, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)CC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: XBCHLNQAORMUKD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 596.71, ALogP 4.33, HBA 7, HBD 2, PSA 153.52, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(OCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: VNWAZONWSAWPPA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 548.64, ALogP 4.93, HBA 6, HBD 2, PSA 128.61, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)NS(C)(=O)=O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: XTIUEMKXEZCGSM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 595.72, ALogP 4.16, HBA 7, HBD 2, PSA 145.32, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: HPXBSMGSDZHMIW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 542.64, ALogP 4.65, HBA 7, HBD 2, PSA 136.54, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: VLYZWOUEQOSDIN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 558.64, ALogP 4.81, HBA 7, HBD 2, PSA 140.97, QED 0.43
Compound (SMILES): CN(c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1)c1nn[nH]n1
InChIKey: FYQXEGHPESKWGJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 571.69, ALogP 4.75, HBA 8, HBD 2, PSA 139.78, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(Cc3nnn[nH]3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: RTINXANTUWQPRL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 556.67, ALogP 4.57, HBA 7, HBD 2, PSA 136.54, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(SCc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: NNMKTACSCZBLRL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 588.74, ALogP 5.27, HBA 8, HBD 2, PSA 136.54, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3cccc(C(=O)O)c3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: WFEXFFRNIOUBQX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 594.71, ALogP 6.83, HBA 5, HBD 2, PSA 119.38, QED 0.3
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3csc(C(=O)O)n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: OAZDJRNJSBWCHA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 601.73, ALogP 6.29, HBA 7, HBD 2, PSA 132.27, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nc(C(=O)O)co3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ZAYFSWRWHALHQG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 585.66, ALogP 5.82, HBA 7, HBD 2, PSA 145.41, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3ccc(C(=O)O)o3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: VCBHARIFOKYMTC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 584.67, ALogP 6.43, HBA 6, HBD 2, PSA 132.52, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3cccn3CC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: PQBBNFPZQBRKPV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 597.72, ALogP 6.02, HBA 6, HBD 2, PSA 124.31, QED 0.31
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: HJHOQAZDCWIAIH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 544.65, ALogP 5.24, HBA 5, HBD 2, PSA 119.38, QED 0.45
Compound (SMILES): O=C(O)CCc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: NNOLAMDMDMSDDD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 558.68, ALogP 5.63, HBA 5, HBD 2, PSA 119.38, QED 0.39
Compound (SMILES): O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2noc(=O)[nH]2)c1
InChIKey: DGKMBNVRIZTNTK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.1072 nM (pChEMBL 9.970000267028809)
Descriptors: MW 570.65, ALogP 4.95, HBA 7, HBD 2, PSA 140.97, QED 0.39
Compound (SMILES): O=C(O)CSc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: YKVYNYOOVAWIKJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 576.72, ALogP 5.79, HBA 6, HBD 2, PSA 119.38, QED 0.35
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nc(C3CCCCC3)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1
InChIKey: RKPUHYCGNGSOCF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.61, ALogP 5.89, HBA 4, HBD 3, PSA 104.31, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2ccc3ccn(CC(=O)O)c3c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: NMRHHKUTBQFJAA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 571.68, ALogP 5.51, HBA 6, HBD 2, PSA 124.31, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2ccc3cnn(CC(=O)O)c3c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ABYTWJURXOUFNH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 572.67, ALogP 4.9, HBA 7, HBD 2, PSA 137.2, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2ccc3c(ccn3CC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ONZZXSSEWMDVCA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 571.68, ALogP 5.51, HBA 6, HBD 2, PSA 124.31, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2ccc3c(cnn3CC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ZSHZRWZSUCZXMC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 572.67, ALogP 4.9, HBA 7, HBD 2, PSA 137.2, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc3c2ccn3CC(=O)O)N=C(C2CCCCC2)c2ccccc21
InChIKey: CKFFHZHALRTQOD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 571.68, ALogP 5.51, HBA 6, HBD 2, PSA 124.31, QED 0.37
Compound (SMILES): Cc1cc(=O)c2c(O)c(O)c(O)c(CC(C)C)c2o1
InChIKey: ADNKLAAIRXDEOP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bim peptide from human Bcl2 by fluorescence polarization assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 264.28, ALogP 2.42, HBA 5, HBD 3, PSA 90.9, QED 0.72
Compound (SMILES): Cc1oc2c(CC(C)C)c(O)c(O)c(O)c2c(=O)c1-c1ccc(-c2c(C)oc3c(CC(C)C)c(O)c(O)c(O)c3c2=O)cc1
InChIKey: NVRYRFIEVFCEGP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bim peptide from human Bcl2 by fluorescence polarization assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 602.64, ALogP 6.48, HBA 10, HBD 6, PSA 181.8, QED 0.12
Compound (SMILES): Cc1oc2c(CC(C)C)c(O)c(O)c(O)c2c(=O)c1-c1ccccc1
InChIKey: VOKVHQWUUIPROY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bim peptide from human Mcl1 by fluorescence polarization assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.38, ALogP 4.08, HBA 5, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): CCN1CNS(=O)(=O)c2cc(F)ccc21
InChIKey: MALNTEMXARBOND-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2-LBD-L483Y-N754S complex (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 230.26, ALogP 0.9, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(F)c3)nc(Cl)nc21
InChIKey: YIHCHMWFJKTKDU-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 395.85, ALogP 2.2, HBA 8, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: JQUBXCDDRXAMLF-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 412.3, ALogP 2.71, HBA 8, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: HMQUFUXKXUSFFV-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8.99 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.75, ALogP 2.82, HBA 8, HBD 3, PSA 96.09, QED 0.52