lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Nc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: LQYNONCEAYAGNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from human recombinant 5HT2A receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 484.07, ALogP 5.66, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CC(C)CC(=O)OCC1(CO)C/C(=C/CC(CC(C)C)CC(C)C)C(=O)O1
InChIKey: PYADAHMTAQTPQG-UWVJOHFNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from mouse PKCdelta C1b Q27E mutant expressed in Escherichia coli
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CC(C)C/C=C1/CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O
InChIKey: QVOXHUHSSXCOAL-UWVJOHFNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from mouse PKCdelta C1b Q27E mutant expressed in Escherichia coli
Measurement: Ki = 73.72 nM (pChEMBL 7.130000114440918)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CC(C)CC(C/C=C1/OC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: FNAVULFGMYGNQE-RQZCQDPDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Binding affinity to mouse PKC delta C1a Q27E mutant expressed in Escherichia coli
Measurement: Ki = 1567 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.51, ALogP 3.82, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): CNc1nc2cc3ccccc3cc2n2c(C)cnc12
InChIKey: UOQMKZIYNRHZEF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of LPS-induced TNFalpha secretion in THP1 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 262.32, ALogP 3.39, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): Cc1cnc2c(NCCO)nc3cc4ccccc4cc3n12
InChIKey: UMGOIQFASVFXBU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of LPS-induced TNFalpha secretion in THP1 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.34, ALogP 2.75, HBA 5, HBD 2, PSA 62.45, QED 0.57
Compound (SMILES): Cc1cnc2c(NCCN3CCCCC3)nc3cc4ccccc4cc3n12
InChIKey: KFIFSKNSIUVOCG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of LPS-induced TNFalpha secretion in THP1 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.48, ALogP 4.24, HBA 5, HBD 1, PSA 45.46, QED 0.55
Compound (SMILES): CNc1nc2cc3ccccc3cc2c2c(C)cnn12
InChIKey: MDTKQKJDAXYFCW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of LPS-induced TNFalpha secretion in THP1 cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 262.32, ALogP 3.39, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): Cn1cnc2c(NCCN)nc3cc4ccccc4cc3c21
InChIKey: AKFPEKVULJCIRV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of LPS-induced TNFalpha secretion in THP1 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 291.36, ALogP 2.65, HBA 5, HBD 2, PSA 68.76, QED 0.57
Compound (SMILES): CC(C)CC(=O)OCC1(CO)OC(=O)/C(=C\CC(CC(C)C)CC(C)C)O1
InChIKey: ZUEBVOBVOOOOFN-QGMBQPNBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from mouse PKCdelta C1b Q27E mutant expressed in Escherichia coli
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 384.51, ALogP 3.82, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2cccc(OCCN(C)C)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: LFZYTTDKSSWXMR-QNGWXLTQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of BRL-49653 stimulated human PPARgamma transactivation in CV-1 cells by GAL4 reporter assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 722.89, ALogP 7.9, HBA 8, HBD 2, PSA 105.93, QED 0.09
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)COc2cccc(N)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: XXJDYPCYPZFJJK-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of BRL-49653 stimulated human PPARgamma transactivation in CV-1 cells by GAL4 reporter assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 680.81, ALogP 7.3, HBA 8, HBD 3, PSA 128.71, QED 0.07
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CCc2ccc(SC(C)(C)C(=O)O)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: MISLFDJRGMVTAN-QNGWXLTQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of BRL-49653 stimulated human PPARgamma transactivation in CV-1 cells by GAL4 reporter assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 781.98, ALogP 9.23, HBA 8, HBD 3, PSA 130.76, QED 0.05
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CC(C)C(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: OXDSJRMUIRYBEI-VXPBITRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of BRL-49653 stimulated human PPARgamma transactivation in CV-1 cells by GAL4 reporter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 645.76, ALogP 6.75, HBA 7, HBD 3, PSA 130.76, QED 0.1
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)C2CC2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: GDULZXLSGWGOOL-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of BRL-49653 stimulated human PPARgamma transactivation in CV-1 cells by GAL4 reporter assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 599.73, ALogP 7.05, HBA 6, HBD 2, PSA 93.46, QED 0.13
Compound (SMILES): CCCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: XGMYWIWNAMDEJW-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of BRL-49653 stimulated human PPARgamma transactivation in CV-1 cells by GAL4 reporter assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 601.75, ALogP 7.44, HBA 6, HBD 2, PSA 93.46, QED 0.12
Compound (SMILES): CC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: WCJXONGEWJNZQV-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of BRL-49653 stimulated human PPARgamma transactivation in CV-1 cells by GAL4 reporter assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 573.69, ALogP 6.66, HBA 6, HBD 2, PSA 93.46, QED 0.15
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2
InChIKey: AYPFLXLPOWWLSY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 341.46, ALogP 2.66, HBA 6, HBD 2, PSA 90.29, QED 0.79
Compound (SMILES): Cc1cc(SCC(O)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: WPKVBEPEJQTIOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.42, ALogP 4.01, HBA 5, HBD 2, PSA 75.99, QED 0.6
Compound (SMILES): COC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: YOLOTULADPNFSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 430.44, ALogP 4.66, HBA 5, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JWHYSEDOYMYMNM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 444.47, ALogP 5.05, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JWHYSEDOYMYMNM-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 444.47, ALogP 5.05, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JWHYSEDOYMYMNM-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.47, ALogP 5.05, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: ZQTZPLBOYPGOAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 458.5, ALogP 5.44, HBA 5, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): CCCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: FNYUGOLRFARJMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.53, ALogP 5.83, HBA 5, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): C=CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: LCONSBRXPFJCFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 456.48, ALogP 5.22, HBA 5, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): COCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: CKSQBKBDETUZLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 460.47, ALogP 4.64, HBA 6, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): COCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: CKSQBKBDETUZLE-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 460.47, ALogP 4.64, HBA 6, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: ZIZSHSPAAJIYOD-XKZIYDEJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.5, ALogP 4.83, HBA 4, HBD 3, PSA 100.65, QED 0.45
Compound (SMILES): COCO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: CKSQBKBDETUZLE-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.47, ALogP 4.64, HBA 6, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCC(=O)O)ccc1OCC(=O)O
InChIKey: ZSZUYRXDNLQVAN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 474.45, ALogP 4.12, HBA 6, HBD 2, PSA 102.29, QED 0.44
Compound (SMILES): COc1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OCC(=O)O)c(C)c2)cc1
InChIKey: MXNLHAGXHFWJTB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 522.54, ALogP 6.1, HBA 6, HBD 1, PSA 74.22, QED 0.29
Compound (SMILES): CCCC(=O)c1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OCC(=O)O)c(C)c2)cc1
InChIKey: CWQIBOADRQLLDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 562.61, ALogP 7.08, HBA 6, HBD 1, PSA 82.06, QED 0.17
Compound (SMILES): CCOCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: WMDITBUCSIRSPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 458.5, ALogP 5.3, HBA 5, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: LMAFXMUKSGANBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 574.54, ALogP 7.36, HBA 5, HBD 1, PSA 64.99, QED 0.18
Compound (SMILES): Cc1cc(SCC(C)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: PBXINEIAHPXNFF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 414.45, ALogP 5.28, HBA 4, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): CCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: KSCZMOSACZKJJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 428.47, ALogP 5.67, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CC[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: KSCZMOSACZKJJW-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 5.67, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: MYJXROCQWAHVTL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 442.5, ALogP 5.61, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CSCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: LWBVIUDQBHYATP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.57, ALogP 5.91, HBA 5, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCOC(COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1
InChIKey: VTRLOGBNKIHDOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 428.4, ALogP 4.34, HBA 5, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): CCO[C@H](COc1ccc(C(F)(F)F)cc1)C[S+]([O-])c1ccc(OCC(=O)O)c(C)c1
InChIKey: NIFQJGGFYUGBGD-WYXXSATOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 460.47, ALogP 4.07, HBA 5, HBD 1, PSA 88.05, QED 0.51
Compound (SMILES): Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCc2ccccc2)ccc1OCC(=O)O
InChIKey: MOYBWNXSKZNSDG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 506.54, ALogP 6.23, HBA 5, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: LLHSZBPXQIOQJJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 565.87, ALogP 5.9, HBA 8, HBD 3, PSA 110.17, QED 0.25
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), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 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), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.63, ALogP 5.31, HBA 5, HBD 2, PSA 119.38, QED 0.48
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), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 9.772 nM (pChEMBL 8.010000228881836)
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(SCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: HUOIRVSSWJKCQP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 564.71, ALogP 5.64, HBA 6, HBD 2, PSA 119.38, QED 0.38
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), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 7.762 nM (pChEMBL 8.109999656677246)
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), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
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), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in perfused rat stomach assessed as inhibition of pentagastrin-stimulated gastric acid secretion
Measurement: Kd = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 571.69, ALogP 4.75, HBA 8, HBD 2, PSA 139.78, QED 0.4
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), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
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), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
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), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
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: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
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), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 571.68, ALogP 5.51, HBA 6, HBD 2, PSA 124.31, QED 0.37
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: QMJFSSNSVVHFPD-IXPVHAAZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by TR-FRET assay
Measurement: Ki = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.75, ALogP 2.66, HBA 8, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: ANLGHWMSNKUOET-NVMQTXNBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 301.76, ALogP 0.49, HBA 8, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C\C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: VNZCTJLIVONUDE-HOJIFOFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 551.6, ALogP -0.49, HBA 7, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C/C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: VNZCTJLIVONUDE-KLGXLVMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 551.6, ALogP -0.49, HBA 7, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: GDFBPHMKQXUQTN-AFXVXQJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 553.62, ALogP -0.27, HBA 7, HBD 7, PSA 199.95, QED 0.24
Compound (SMILES): C=CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC=C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: PRTORGAXMSTSIY-LIONHTAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 579.65, ALogP 0.31, HBA 7, HBD 7, PSA 199.95, QED 0.13
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: WGZOTBUYUFBEPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.41, ALogP 4.47, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CSDUUNOZBMGMHZ-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human GPR54 expressed in CHO cells assessed as effect on kisspeptin-10-induced response by FLIPR assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 798.92, ALogP 1.26, HBA 7, HBD 10, PSA 266.28, QED 0.03
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(CF)n2)c1
InChIKey: WTLBLIGPXACYET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Binding affinity at mGluR4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.27, ALogP 3.02, HBA 3, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): NCCCCCN1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: WYDKPFPQRLGAOB-JOCHJYFZSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST4 receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 418.54, ALogP 2.91, HBA 3, HBD 3, PSA 91.22, QED 0.49
Compound (SMILES): NCCCCCN1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O
InChIKey: SVFOIQSLZVLTQL-GDLZYMKVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST4 receptor
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 508.67, ALogP 4.89, HBA 3, HBD 3, PSA 91.22, QED 0.27
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: FGKNVWQWKFERAE-DGPALRBDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST4 receptor
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O
InChIKey: HBLIGSJPLIFUFI-BZFILIQBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST4 receptor
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 641.82, ALogP 5.57, HBA 4, HBD 4, PSA 120.32, QED 0.13
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2ccccn2)o1
InChIKey: ONDWZFFDWRKXKE-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 5.13, HBA 5, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncc(-c2ccccn2)o1
InChIKey: NPLDDPZWNXUZQF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.41, ALogP 5.34, HBA 5, HBD 0, PSA 65.22, QED 0.41
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(-c2ccccn2)o1
InChIKey: SEFMBCXQEYFZNK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 354.41, ALogP 5.22, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIKey: VLTDPHWBZLQDBR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIKey: KOXDEKQHVGXXDD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.33, ALogP 4.68, HBA 5, HBD 1, PSA 56.27, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Nc3ccc4cccnc4c3)ncn2)cc1
InChIKey: OSNBQAGGOQNXAP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 354.46, ALogP 5.73, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Nc3ccc4cccnc4c3)ncn2)cc1
InChIKey: BFZXCGOWJMWJHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccc4cccnc4c3)ncn2)cc1
InChIKey: DZYBFXREOYZBSZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 expressed in CHO cells
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ARJCBSRIPGJMAD-LLVKDONJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 1.9, HBA 6, HBD 3, PSA 131.34, QED 0.49
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[nH]c2=O)no1)NO
InChIKey: SWOIHXOGQYPPNC-GFCCVEGCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.43, ALogP 1.84, HBA 7, HBD 4, PSA 153.97, QED 0.4
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO
InChIKey: BCLDMTLBRZOHBQ-CQSZACIVSA-N
Target: Zinc metalloproteinase dpy-31 (SINGLE PROTEIN), Teladorsagia circumcincta
UniProt: A0A0C5PRQ1
Assay: Inhibition of recombinant Teladorsagia circumcincta DPY-31 astacin domain expressed in Escherichia coli using Suc-Ala-Ala-Ala-pNA as substrate preincubated for 3 hrs followed by substrate addition measured after 3 hrs by microplate reader assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.45, ALogP 3.56, HBA 7, HBD 3, PSA 138.44, QED 0.43
Compound (SMILES): CS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: NEGPFWDWNNSJRQ-CYBMUJFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 388.49, ALogP 1.85, HBA 7, HBD 3, PSA 134.42, QED 0.41
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccccc2)no1)NO
InChIKey: JBPHFUSOSQRLMX-MRXNPFEDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 464.54, ALogP 2.92, HBA 8, HBD 3, PSA 151.49, QED 0.36
Compound (SMILES): CN(C)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: FRASWKFJOBLAQF-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 2.5, HBA 6, HBD 2, PSA 108.56, QED 0.55
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: XZTUSOXSLKTKJQ-CESUGQOBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.52, ALogP 3.6, HBA 4, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: YUTIXVXZQIQWGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of heat-induced calcium influx
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 430.41, ALogP 5.52, HBA 6, HBD 1, PSA 77, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3Br)C[C@]21C
InChIKey: LPLNKDACKRUXCO-WTRWFAFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.37, ALogP 3.76, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3CCOC3)C[C@]21C
InChIKey: BZHHZFMVJDKCIW-WUOOOJDESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 436.5, ALogP 2.07, HBA 8, HBD 0, PSA 105.2, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4nc(C)no4)OC(=O)[C@H]3CC[C@]21C
InChIKey: ZSVADCKXEHDXBE-LDDXJQNCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 448.47, ALogP 2.1, HBA 10, HBD 0, PSA 134.89, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H](OC)O[C@@H]3OC)C[C@]21C
InChIKey: CCPPGQSOZMDHEU-HSONCTAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 494.54, ALogP 1.94, HBA 10, HBD 0, PSA 123.66, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H](OC)O[C@H]3OC)C[C@]21C
InChIKey: CCPPGQSOZMDHEU-UPXLQWKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 494.54, ALogP 1.94, HBA 10, HBD 0, PSA 123.66, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3C[C@@H](OC)O[C@@H]3OC)C[C@]21C
InChIKey: QNTIXTKRQLQUOI-RTUMYQEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 496.55, ALogP 2.02, HBA 10, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): CN1C[C@H](C(N)=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: GENAHGKEFJLNJB-QMTHXVAHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S193A) in C6 (glioma) cell membranes.
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 267.33, ALogP 1.52, HBA 2, HBD 2, PSA 62.12, QED 0.82
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1
InChIKey: HARGZZNYNSYSGJ-JTQLQIEISA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to 120 mins
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: OMBOXYLBBHNWHL-YJNKXOJESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccccc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WEUZYHQNGQDGAB-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 394.97, ALogP 6.2, HBA 3, HBD 0, PSA 16.13, QED 0.53
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(F)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: ZPAUAFZKIQYYOJ-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.96, ALogP 6.34, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RUZFACWXYQTPTF-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.42, ALogP 6.85, HBA 3, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Br)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: BEKJWERDBUYMAG-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc(Br)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DRLOWUSIOOIRRD-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc([N+](=O)[O-])cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: YTNASRCFNXLDGR-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WUFOGTRCLDMXRM-RYTRXMBJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: PQQIGLGAWBKHRP-NQAVQENRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 425, ALogP 6.21, HBA 4, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)c(Cl)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: MQFVMWBVJNBDJG-CIBWYJFOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 463.86, ALogP 7.5, HBA 3, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: MRPLQNITIUKVEG-SMOZNVCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 455.02, ALogP 6.21, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(F)cc4)s2)N3C)cc1
InChIKey: IWJUZLMNKAYNPQ-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.54, ALogP 5.99, HBA 3, HBD 0, PSA 16.13, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)cc4)s2)N3C)cc1
InChIKey: CACJYDSRIOGEJW-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409, ALogP 6.51, HBA 3, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Br)cc4)s2)N3C)cc1
InChIKey: PCXXVJSJWKSKBZ-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc(Br)c4)s2)N3C)cc1
InChIKey: PZHJZKURLFYNOX-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc([N+](=O)[O-])cc4)s2)N3C)cc1
InChIKey: JERGWFJDGWCPDJ-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc([N+](=O)[O-])c4)s2)N3C)cc1
InChIKey: UYCWPYLNAMMOLO-NQAVQENRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: WXJHOKNCTBSTEM-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 555.45, ALogP 4.41, HBA 5, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: OCRBUZYTFNEEGD-SFHVURJKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 493.54, ALogP 2.75, HBA 7, HBD 1, PSA 117.11, QED 0.5
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: ZUPAARUJOOKFLI-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 556.44, ALogP 3.81, HBA 6, HBD 0, PSA 96.88, QED 0.41