lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(-c2ccc(C(C)C)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: ZVKCGJDKSRZKNP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.52, ALogP 5.9, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): Cc1oc(-c2cccc(F)c2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: FRGLCFAIHKWDMD-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.43, ALogP 4.92, HBA 4, HBD 1, PSA 72.56, QED 0.62
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VLQDGQDGXDVXMC-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.43, ALogP 4.92, HBA 4, HBD 1, PSA 72.56, QED 0.62
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: ZSVSTRYAMXEELD-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 2718 nM (pChEMBL 5.570000171661377)
Descriptors: MW 453.54, ALogP 6.44, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)o2)cc1
InChIKey: CNNWFMRXRJIMNL-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 391.47, ALogP 5.08, HBA 4, HBD 1, PSA 72.56, QED 0.61
Compound (SMILES): Cc1cccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)o2)c1
InChIKey: WQBUMLQGFCRANV-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 391.47, ALogP 5.08, HBA 4, HBD 1, PSA 72.56, QED 0.61
Compound (SMILES): Cc1oc(-c2ccc(C#N)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: JXMLSYVXPHTKKM-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 9975 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.65, HBA 5, HBD 1, PSA 96.35, QED 0.62
Compound (SMILES): Cc1oc(-c2cccc(C#N)c2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: SQXAHUDNGQKSHY-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10001 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.65, HBA 5, HBD 1, PSA 96.35, QED 0.62
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: KXYXNNFLDNTKIO-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.89, ALogP 5.43, HBA 4, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: WHIQMIFTYAJOOQ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.89, ALogP 5.43, HBA 4, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): Cc1sc(-c2ccccc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: DBPCXOFYVLCGCQ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.51, ALogP 5.24, HBA 4, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)cc1
InChIKey: ABJIJOALHMGIMB-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 407.54, ALogP 5.55, HBA 4, HBD 1, PSA 59.42, QED 0.56
Compound (SMILES): Cc1sc(-c2ccc3c(c2)OCO3)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: QTKSWOKSGQHQID-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.52, ALogP 4.97, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)cc1
InChIKey: GIXMGPYDKTUODZ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 423.53, ALogP 5.25, HBA 5, HBD 1, PSA 68.65, QED 0.54
Compound (SMILES): COc1cccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)c1
InChIKey: KFYKKFAJLZQOQO-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 423.53, ALogP 5.25, HBA 5, HBD 1, PSA 68.65, QED 0.54
Compound (SMILES): Cc1sc(-c2ccc(C(C)C)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: QWYLBHUGMYNWAI-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 435.59, ALogP 6.37, HBA 4, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): Cc1sc(-c2ccc(F)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: TWUCFBDPCYZPPV-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 411.5, ALogP 5.38, HBA 4, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): Cc1sc(-c2cccc(F)c2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: QMNRUMKJGBLTDR-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 411.5, ALogP 5.38, HBA 4, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): Cc1sc(-c2ccccc2F)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: QBCKJCNEZNGRHS-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.5, ALogP 5.38, HBA 4, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: UJDDWJUBSHPYPF-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.95, ALogP 5.9, HBA 4, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): CCOc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)cc1
InChIKey: IUPJOGWWGPYLSV-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.56, ALogP 5.64, HBA 5, HBD 1, PSA 68.65, QED 0.47
Compound (SMILES): Cc1cccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)c1
InChIKey: OVVFWCNXWDWQSD-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 407.54, ALogP 5.55, HBA 4, HBD 1, PSA 59.42, QED 0.56
Compound (SMILES): Cc1sc(-c2cccc(C(F)(F)F)c2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: YXVVWAPGKSBKPP-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 6.26, HBA 4, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): Cc1sc(-c2ccc(OC(F)(F)F)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: RFJZRTHJELDNPR-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.5, ALogP 6.14, HBA 5, HBD 1, PSA 68.65, QED 0.42
Compound (SMILES): Cc1sc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: JTCUMCHYTSIFQJ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.61, ALogP 6.91, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(-c3ccccc3)cc2)n(C)c1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: SXMOEADUOSQYFU-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.58, ALogP 6.19, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Cc1c(CCOc2ccc3c(c2)CC[C@H]3CC(=O)O)nc(-c2ccc(-c3ccccc3)cc2)n1C
InChIKey: MXVRETICWXXRDS-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.58, ALogP 6.19, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): CCc1ccc(-c2nc(C)c(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2C)cc1
InChIKey: RNVUYHUTJDDRFV-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 5.08, HBA 4, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): CCc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)n2C)cc1
InChIKey: XVSDTSJRZSISOE-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 5.08, HBA 4, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(C)c(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2C)cc1
InChIKey: BJLNPRUDFNWMEP-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.51, ALogP 4.53, HBA 5, HBD 1, PSA 73.58, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)n2C)cc1
InChIKey: CFEKPKAHLOVZCY-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 4.53, HBA 5, HBD 1, PSA 73.58, QED 0.58
Compound (SMILES): Cc1nc(-c2ccccc2)n(C)c1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: HEWRQLQNINUEQT-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): Cc1c(CCOc2ccc3c(c2)CC[C@H]3CC(=O)O)nc(-c2ccccc2)n1C
InChIKey: RFMIZIPQHPDJKF-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): CCc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: HPGRZVSOVKVKQM-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 5.03, HBA 4, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): CCc1oc(-c2ccc(C)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: OWLPGEAGCJNJKI-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 405.49, ALogP 5.34, HBA 4, HBD 1, PSA 72.56, QED 0.55
Compound (SMILES): CCc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(CC)o2)cc1
InChIKey: RHDZLNFGUWJPTD-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.52, ALogP 5.59, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): CCCc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: BYRQXKXSMDUCHY-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 5.42, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3CCc3ccccc3)ccc21
InChIKey: PIBYPYZWTDUXDG-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 6.25, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): Cc1cc(C(O)C(C)N2CCC(O)(c3ccc(F)cc3)CC2)ccc1O
InChIKey: CYEOKZJIXIYTOM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Displacement of [3H]bufuralol from CYP2D6
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 359.44, ALogP 3.25, HBA 4, HBD 3, PSA 63.93, QED 0.78
Compound (SMILES): Cc1cc(O)ccc1C(O)C(C)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: VCXGYXJYTWDMJS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Displacement of [3H]bufuralol from CYP2D6
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 359.44, ALogP 3.25, HBA 4, HBD 3, PSA 63.93, QED 0.78
Compound (SMILES): CC(C(O)c1ccc(O)c(Cl)c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: NXKIHQUDEGCERT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Displacement of [3H]bufuralol from CYP2D6
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 379.86, ALogP 3.59, HBA 4, HBD 3, PSA 63.93, QED 0.76
Compound (SMILES): CC(C(O)c1ccc(O)c(-c2ccccc2)c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: GOVLPBZWZKQMJJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Displacement of [3H]bufuralol from CYP2D6
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 421.51, ALogP 4.6, HBA 4, HBD 3, PSA 63.93, QED 0.56
Compound (SMILES): CC(C(O)c1ccc2[nH]c(=O)oc2c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: SBUUMDUQHYKBLC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Displacement of [3H]bufuralol from CYP2D6
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.42, ALogP 2.67, HBA 5, HBD 3, PSA 89.7, QED 0.64
Compound (SMILES): CC(C(O)c1ccc2c(c1)COC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: VZCRXAJULSYPCD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Displacement of [3H]bufuralol from CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.45, ALogP 3.29, HBA 5, HBD 3, PSA 82.03, QED 0.73
Compound (SMILES): CC(C(O)c1ccc2c(c1)OCC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: KMTMWUFYNBUHOB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Displacement of [3H]bufuralol from CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.45, ALogP 2.56, HBA 5, HBD 3, PSA 82.03, QED 0.73
Compound (SMILES): CC(C(O)c1ccc2c(c1)CNC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: LIIMZDKZANZWFU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Displacement of [3H]bufuralol from CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.47, ALogP 2.87, HBA 4, HBD 4, PSA 84.83, QED 0.64
Compound (SMILES): CC(C(O)c1ccc2c(c1)CN(C)C(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: KFKPYSORIJDHRO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Displacement of [3H]bufuralol from CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.49, ALogP 3.21, HBA 4, HBD 3, PSA 76.04, QED 0.72
Compound (SMILES): CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: FDCWDCYSJSNMNL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Displacement of [3H]bufuralol from CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.48, ALogP 3.12, HBA 4, HBD 3, PSA 72.8, QED 0.74
Compound (SMILES): CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2ccc3c(c2)COCC3)CC1
InChIKey: XYESQXUVTLGLPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.55, ALogP 3.05, HBA 5, HBD 3, PSA 82.03, QED 0.69
Compound (SMILES): Cc1ccc(C2(O)CCN(C(C)C(O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1
InChIKey: DSRUIFDXWAYHHS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 394.52, ALogP 3.29, HBA 4, HBD 3, PSA 72.8, QED 0.74
Compound (SMILES): CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(F)c2)CC1
InChIKey: RRFPMVCMACNLJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.48, ALogP 3.12, HBA 4, HBD 3, PSA 72.8, QED 0.74
Compound (SMILES): CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(COc3ccccc3)c2)CC1
InChIKey: PYYPZMAUJKZZBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 < 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 486.61, ALogP 4.56, HBA 5, HBD 3, PSA 82.03, QED 0.46
Compound (SMILES): CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: NFGNMJPMZYHRDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 414.93, ALogP 3.63, HBA 4, HBD 3, PSA 72.8, QED 0.71
Compound (SMILES): COc1cccc(C2(O)CCN(C(C)C(O)c3ccc4c(c3)CCC(=O)N4)CC2)c1
InChIKey: XOZYJPDXACCQDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.51, ALogP 2.99, HBA 5, HBD 3, PSA 82.03, QED 0.71
Compound (SMILES): O=C1CCc2cc(C(O)CN3CCC(O)(c4cccc(F)c4)CC3)ccc2N1
InChIKey: ZTOSZJPNPROTBL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 384.45, ALogP 2.73, HBA 4, HBD 3, PSA 72.8, QED 0.76
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1
InChIKey: KEUFKEFYFXTLDW-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in THP1 cells assessed as inhibition of MCP1-induced Ca2+ flux
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.46, ALogP 1.81, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: LHLMXUIIDZMSKK-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in THP1 cells assessed as inhibition of MCP1-induced Ca2+ flux
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.57, ALogP 3.24, HBA 4, HBD 4, PSA 99.33, QED 0.42
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C(=O)NC(C)(C)C)c(C)c1
InChIKey: JJYNUAMIRAIFBQ-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in THP1 cells assessed as inhibition of MCP1-induced Ca2+ flux
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.58, ALogP 2.82, HBA 5, HBD 5, PSA 125.35, QED 0.32
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: ZEYAHFUIXMLOML-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in THP1 cells assessed as inhibition of MCP1-induced Ca2+ flux
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 521.58, ALogP 2.82, HBA 5, HBD 5, PSA 125.35, QED 0.32
Compound (SMILES): CCNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H](CNCc1ccc(C)cc1C)C(=O)NC(C)(C)C
InChIKey: ONYNFACZHHCTDA-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in THP1 cells assessed as inhibition of MCP1-induced Ca2+ flux
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 549.64, ALogP 3.67, HBA 5, HBD 5, PSA 111.36, QED 0.29
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HKDPOFYBYXNETQ-NOZRDPDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 524.13, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IDOAKQMETXZJBC-NOZRDPDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 526.14, ALogP 4.99, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): CC[C@@H]1C[C@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFVOIZOCKPSNFU-JRFVFWCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 542.14, ALogP 4.37, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFVOIZOCKPSNFU-GMKZXUHWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.14, ALogP 4.37, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZAAVDSHTZRRHIN-MZYLBHOOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1
InChIKey: UDIQMHOHOCRKGM-CTNGQTDRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 486.03, ALogP 2.41, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQDQWKMHQLOKBQ-CTNGQTDRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 488.05, ALogP 2.65, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CC[C@@H]1C[C@H](OC)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVESOBXGFYHSSH-AQNXPRMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.05, ALogP 2.03, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVESOBXGFYHSSH-VAMGGRTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.05, ALogP 2.03, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIYNQEBUNVSDPK-QRVBRYPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 154.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.02, ALogP 1.38, HBA 7, HBD 2, PSA 110.62, QED 0.59
Compound (SMILES): CC[C@@H]1C[C@@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIYNQEBUNVSDPK-GUDVDZBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 310.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.02, ALogP 1.38, HBA 7, HBD 2, PSA 110.62, QED 0.59
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: OMDLVUGUASZVGG-IZZNHLLZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 612.14, ALogP 4.96, HBA 6, HBD 1, PSA 90.39, QED 0.48
Compound (SMILES): C[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAMNDFFLOPYHJZ-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 514.09, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.63
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LZCMGTZILVEQAQ-XZOQPEGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 542.14, ALogP 3.97, HBA 6, HBD 1, PSA 90.39, QED 0.56
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: SMIMGTZNUUPWTH-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 556.13, ALogP 2.69, HBA 7, HBD 2, PSA 110.62, QED 0.53
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: BTCOCIJZIJLOOZ-BJKOFHAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 538.15, ALogP 3.75, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)CC2([C@H]3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: FVMSLFYQMWOIFN-OEMFJLHTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 554.15, ALogP 2.72, HBA 6, HBD 2, PSA 101.39, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)cc1
InChIKey: HTXFWVYBXWDNEV-SDNWHVSQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H](CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)Cc2ccccc2)cc1
InChIKey: MENPCYFBWXUCAE-YTMVLYRLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 520.64, ALogP 3.11, HBA 6, HBD 3, PSA 125.83, QED 0.25
Compound (SMILES): CN1c2ccccc2C(N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O
InChIKey: SCRKEDSZWRHMLN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 552.7, ALogP 4.24, HBA 7, HBD 0, PSA 85.47, QED 0.37
Compound (SMILES): CCCN1c2ccccc2C(N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O
InChIKey: NIWAAOQMMJIQQE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 580.76, ALogP 5.02, HBA 7, HBD 0, PSA 85.47, QED 0.31
Compound (SMILES): CCCCN1c2ccccc2C(N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O
InChIKey: PYJYSZJNKRTPIY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 594.79, ALogP 5.41, HBA 7, HBD 0, PSA 85.47, QED 0.27
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCCN(C3c4ccccc4N(CCCN4CCOCC4)S(=O)(=O)c4ccccc43)CC2)cc1
InChIKey: MOEKWEOHPBQAGQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 665.86, ALogP 4.33, HBA 9, HBD 0, PSA 97.94, QED 0.26
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCCN(C3c4ccccc4CCc4ccccc43)CC2)cc1
InChIKey: HMPHPOPMNDWMRM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.65, ALogP 5.2, HBA 5, HBD 0, PSA 48.09, QED 0.39
Compound (SMILES): CN1c2ccccc2C(N2CCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O
InChIKey: IMZURFDDENFPKW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 538.68, ALogP 3.85, HBA 7, HBD 0, PSA 85.47, QED 0.38
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)cc1
InChIKey: HAGCLWRUHYMUTM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 473.62, ALogP 4.81, HBA 5, HBD 0, PSA 48.09, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)cc1
InChIKey: HTXFWVYBXWDNEV-SDNWHVSQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HKDPOFYBYXNETQ-NOZRDPDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 524.13, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IDOAKQMETXZJBC-NOZRDPDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 526.14, ALogP 4.99, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): CC[C@@H]1C[C@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFVOIZOCKPSNFU-JRFVFWCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 542.14, ALogP 4.37, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFVOIZOCKPSNFU-GMKZXUHWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.14, ALogP 4.37, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZAAVDSHTZRRHIN-MZYLBHOOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1
InChIKey: UDIQMHOHOCRKGM-CTNGQTDRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 486.03, ALogP 2.41, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQDQWKMHQLOKBQ-CTNGQTDRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 488.05, ALogP 2.65, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CC[C@@H]1C[C@H](OC)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVESOBXGFYHSSH-AQNXPRMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.05, ALogP 2.03, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVESOBXGFYHSSH-VAMGGRTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.05, ALogP 2.03, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIYNQEBUNVSDPK-QRVBRYPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 154.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.02, ALogP 1.38, HBA 7, HBD 2, PSA 110.62, QED 0.59
Compound (SMILES): CC[C@@H]1C[C@@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIYNQEBUNVSDPK-GUDVDZBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 310.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.02, ALogP 1.38, HBA 7, HBD 2, PSA 110.62, QED 0.59
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: OMDLVUGUASZVGG-IZZNHLLZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 612.14, ALogP 4.96, HBA 6, HBD 1, PSA 90.39, QED 0.48
Compound (SMILES): C[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAMNDFFLOPYHJZ-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 514.09, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.63
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LZCMGTZILVEQAQ-XZOQPEGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 542.14, ALogP 3.97, HBA 6, HBD 1, PSA 90.39, QED 0.56
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: SMIMGTZNUUPWTH-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 556.13, ALogP 2.69, HBA 7, HBD 2, PSA 110.62, QED 0.53
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: BTCOCIJZIJLOOZ-BJKOFHAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 538.15, ALogP 3.75, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)CC2([C@H]3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: FVMSLFYQMWOIFN-OEMFJLHTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 554.15, ALogP 2.72, HBA 6, HBD 2, PSA 101.39, QED 0.51
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HKDPOFYBYXNETQ-NOZRDPDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 524.13, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IDOAKQMETXZJBC-NOZRDPDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 526.14, ALogP 4.99, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): CC[C@@H]1C[C@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFVOIZOCKPSNFU-JRFVFWCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 542.14, ALogP 4.37, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFVOIZOCKPSNFU-GMKZXUHWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.14, ALogP 4.37, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZAAVDSHTZRRHIN-MZYLBHOOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1
InChIKey: UDIQMHOHOCRKGM-CTNGQTDRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 486.03, ALogP 2.41, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQDQWKMHQLOKBQ-CTNGQTDRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 488.05, ALogP 2.65, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CC[C@@H]1C[C@H](OC)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVESOBXGFYHSSH-AQNXPRMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.05, ALogP 2.03, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVESOBXGFYHSSH-VAMGGRTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.05, ALogP 2.03, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIYNQEBUNVSDPK-QRVBRYPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 154.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.02, ALogP 1.38, HBA 7, HBD 2, PSA 110.62, QED 0.59
Compound (SMILES): CC[C@@H]1C[C@@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIYNQEBUNVSDPK-GUDVDZBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 310.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.02, ALogP 1.38, HBA 7, HBD 2, PSA 110.62, QED 0.59
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: OMDLVUGUASZVGG-IZZNHLLZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 612.14, ALogP 4.96, HBA 6, HBD 1, PSA 90.39, QED 0.48
Compound (SMILES): C[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAMNDFFLOPYHJZ-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 514.09, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.63
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LZCMGTZILVEQAQ-XZOQPEGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 542.14, ALogP 3.97, HBA 6, HBD 1, PSA 90.39, QED 0.56
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: SMIMGTZNUUPWTH-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 556.13, ALogP 2.69, HBA 7, HBD 2, PSA 110.62, QED 0.53
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: BTCOCIJZIJLOOZ-BJKOFHAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 538.15, ALogP 3.75, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)CC2([C@H]3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: FVMSLFYQMWOIFN-OEMFJLHTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 554.15, ALogP 2.72, HBA 6, HBD 2, PSA 101.39, QED 0.51
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HKDPOFYBYXNETQ-NOZRDPDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 524.13, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IDOAKQMETXZJBC-NOZRDPDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 526.14, ALogP 4.99, HBA 5, HBD 0, PSA 70.16, QED 0.52