lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: FKWZDKIRRVEHMG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 493.73, ALogP 9.52, HBA 3, HBD 1, PSA 51.46, QED 0.16
Compound (SMILES): Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cncnc1
InChIKey: ZUBZEOWJXKKPSY-GHTZIAJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.53, ALogP 4.05, HBA 7, HBD 0, PSA 59.73, QED 0.39
Compound (SMILES): Cc1ccoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: OWNUCKLLDLFPLN-PGRDOPGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 462.54, ALogP 5.16, HBA 6, HBD 0, PSA 47.09, QED 0.36
Compound (SMILES): Cc1ccc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)cn1
InChIKey: CCJLDYTVWAENSM-NZQKXSOJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.57, ALogP 4.96, HBA 6, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)s1
InChIKey: ODIJMXCJWMOZFJ-PGRDOPGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 493.62, ALogP 5.33, HBA 7, HBD 0, PSA 46.84, QED 0.33
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3F)C2)n1C
InChIKey: MDHNTQJUKKBCMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.97, ALogP 4.33, HBA 7, HBD 0, PSA 59.98, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: PMBPROKPTKOWSA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 5.85, HBA 7, HBD 1, PSA 87.11, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(CSc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: MFHVRCZFXZJHFV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.63, ALogP 6.56, HBA 7, HBD 1, PSA 77.88, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC)cc2)cc1
InChIKey: OUCCEBJQIKGFIL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.5, ALogP 5.38, HBA 7, HBD 1, PSA 100.25, QED 0.33
Compound (SMILES): COc1ccc(-c2nc(CSc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC)cc2)cc1
InChIKey: QKZMYSSJOLTSHS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 6.09, HBA 7, HBD 1, PSA 91.02, QED 0.27
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OCC(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: VJEHEVNITAGOPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.62, ALogP 7.76, HBA 7, HBD 1, PSA 87.11, QED 0.18
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC4CCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: BONJIRURBUJMTG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.63, ALogP 8.05, HBA 7, HBD 1, PSA 87.11, QED 0.19
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: ACQYFJQQVQUSCP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.52, ALogP 7.05, HBA 7, HBD 1, PSA 100.25, QED 0.21
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC4CCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: AKKSTCSPKUCDST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.56, ALogP 7.58, HBA 7, HBD 1, PSA 100.25, QED 0.19
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc4c(c3)OCO4)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: NUPBVVBPKZEWOP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.52, ALogP 6.46, HBA 8, HBD 1, PSA 96.34, QED 0.25
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)c1O
InChIKey: WDHLJEOPUWGKKG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: ALURQDLDAQYDME-MDZDMXLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 505.7, ALogP 8.94, HBA 4, HBD 1, PSA 68.53, QED 0.14
Compound (SMILES): CCCCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: MBFCSZHWXHFCGE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.5, ALogP 6.04, HBA 4, HBD 1, PSA 68.53, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: ALURQDLDAQYDME-KTKRTIGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 505.7, ALogP 8.94, HBA 4, HBD 1, PSA 68.53, QED 0.14
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)n3c4ccccc4c4ccc(OCC(=O)O)cc43)cccc12
InChIKey: YCQSFWKWOPQDGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 474.54, ALogP 4.71, HBA 6, HBD 1, PSA 88.84, QED 0.38
Compound (SMILES): Cc1cnc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)cn1
InChIKey: AEXFOTSQBUVBKJ-PGRDOPGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 474.56, ALogP 4.36, HBA 7, HBD 0, PSA 59.73, QED 0.37
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: HIRZFMOIKMLUHF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: HIRZFMOIKMLUHF-LAUBAEHRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: HIRZFMOIKMLUHF-UTKZUKDTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl
InChIKey: DHOZKKHZCBDGEK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460, ALogP 4.2, HBA 8, HBD 0, PSA 69.21, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(SCCCCOc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1
InChIKey: QPMSGYPLYWKSPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.13, ALogP 7.56, HBA 8, HBD 1, PSA 87.11, QED 0.12
Compound (SMILES): COc1ccc(-c2nc(SCCCOc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1
InChIKey: ZAHDVQMSSOLLAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.1, ALogP 7.17, HBA 8, HBD 1, PSA 87.11, QED 0.13
Compound (SMILES): COc1ccc(-c2nc(SCCOc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1
InChIKey: RFSGIEKVKPECRC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.08, ALogP 6.78, HBA 8, HBD 1, PSA 87.11, QED 0.15
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc4c(c3)OCCO4)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: AAKBVWNVGBMJLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.55, ALogP 6.5, HBA 8, HBD 1, PSA 96.34, QED 0.24
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc4c(c3)OCCCO4)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: DUZRGWQOKNNOIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.57, ALogP 6.89, HBA 8, HBD 1, PSA 96.34, QED 0.23
Compound (SMILES): CCN(CC)c1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: RCLLKHWMQADPEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.63, ALogP 7.57, HBA 7, HBD 1, PSA 81.12, QED 0.18
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(N4CCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: ZYVNUSLWILXKJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.62, ALogP 7.33, HBA 7, HBD 1, PSA 81.12, QED 0.21
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(N4CCCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: JOYLQSJSOGYNLV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.64, ALogP 7.72, HBA 7, HBD 1, PSA 81.12, QED 0.2
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(N4CCOCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: VTAXSERYGLFJLT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.61, ALogP 6.56, HBA 8, HBD 1, PSA 90.35, QED 0.22
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(NS(C)(=O)=O)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: LSOYEODGFKHQEV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.62, ALogP 6.1, HBA 8, HBD 2, PSA 124.05, QED 0.21
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: AYSLVYZBAPLVTK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.34, ALogP 3.88, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)n3c4ccccc4c4ccc(OCC(=O)O)cc43)cc2)cc1
InChIKey: RKRSTYBMLMQCOQ-QVIHXGFCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 528.59, ALogP 5.98, HBA 8, HBD 1, PSA 113.56, QED 0.25
Compound (SMILES): N#Cc1ccccc1-c1ccc(Cn2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RPUBEQJPWNAZHS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 432.48, ALogP 5.84, HBA 4, HBD 1, PSA 75.25, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(Cc3cccc(C4(C(F)(F)F)N=N4)c3)c2c1
InChIKey: SDBMDFMLMZZFKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 439.39, ALogP 5.49, HBA 5, HBD 1, PSA 76.18, QED 0.43
Compound (SMILES): CCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LYSKVYSDVYJIDE-VYIQYICTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 445.99, ALogP 6.71, HBA 4, HBD 1, PSA 68.12, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccccc3)C2)n1C
InChIKey: YYLVZNFHPHPLKB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 395.53, ALogP 3.53, HBA 7, HBD 0, PSA 59.98, QED 0.45
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(C)(C)C)cc3)C2)n1C
InChIKey: KBYDKOYJEQUBOE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.64, ALogP 4.83, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(C)(C)C)cc3)C2)n1C
InChIKey: KBYDKOYJEQUBOE-NLFFAJNJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.64, ALogP 4.83, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(C)(C)C)cc3)C2)n1C
InChIKey: KBYDKOYJEQUBOE-NBGIEHNGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 451.64, ALogP 4.83, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(OC(F)(F)F)c3)C2)n1C
InChIKey: MGPVNTUQZHCXQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479.53, ALogP 4.43, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(SCc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1
InChIKey: SEGVHTKMRUXMIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.05, ALogP 6.9, HBA 7, HBD 1, PSA 77.88, QED 0.22
Compound (SMILES): COc1ccc(-c2nc(Sc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1
InChIKey: DUBAIPLHFTZYNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.02, ALogP 6.76, HBA 7, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1
InChIKey: FAAGDPXYASKUIB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.98, ALogP 6.19, HBA 7, HBD 1, PSA 87.11, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(CSc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1
InChIKey: WZBWFJVEPYXCNY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.05, ALogP 6.9, HBA 7, HBD 1, PSA 77.88, QED 0.22
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc4[nH]c(=O)oc4c3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: ZNAIOXHNTVGEJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.52, ALogP 6.16, HBA 8, HBD 2, PSA 123.88, QED 0.22
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(=O)N(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: UVZZYYXZHATSLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.59, ALogP 6.43, HBA 7, HBD 1, PSA 98.19, QED 0.23
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(=O)N(C)C(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: ONSMHKKGSSTBGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 614.64, ALogP 7.21, HBA 7, HBD 1, PSA 98.19, QED 0.19
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: FTITXPXYYRBMKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 626.65, ALogP 7.35, HBA 7, HBD 1, PSA 98.19, QED 0.2
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: AXPDGDWWEWKWCL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 610.58, ALogP 6.88, HBA 7, HBD 1, PSA 111.33, QED 0.21
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(=O)N(C)C(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: JIUOMOGUVRWPNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 598.57, ALogP 6.74, HBA 7, HBD 1, PSA 111.33, QED 0.2
Compound (SMILES): Cc1cc(OCc2nc(-c3cccnc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: KFGHXHZEVDKCCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.5, ALogP 6.12, HBA 7, HBD 1, PSA 90.77, QED 0.29
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: CKQMTXLABQTGQB-DHZHZOJOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.31, ALogP 3.05, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: QTROUJIBFDFRNX-COOPMVRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.01, ALogP 7.1, HBA 4, HBD 1, PSA 68.12, QED 0.19
Compound (SMILES): CCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FPLMGZMGZIEFFE-GNVQSUKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 474.04, ALogP 7.49, HBA 4, HBD 1, PSA 68.12, QED 0.17
Compound (SMILES): CCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CMIKLUHYLOUCAS-BXVZCJGGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.07, ALogP 7.88, HBA 4, HBD 1, PSA 68.12, QED 0.15
Compound (SMILES): CCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CFNDLQPDRGJWGW-QVTSOHHYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 502.1, ALogP 8.27, HBA 4, HBD 1, PSA 68.12, QED 0.13
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Br)cc3)C2)n1C
InChIKey: TXPWWEBUZHUGQI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.43, ALogP 4.3, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1
InChIKey: AVTONHYDPSFOLQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.56, ALogP 3.54, HBA 8, HBD 0, PSA 69.21, QED 0.4
Compound (SMILES): CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O
InChIKey: PMTSPAGBAFCORP-HBUONDEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92466 nM (pChEMBL 4.033999919891357)
Descriptors: MW 548.67, ALogP 2.29, HBA 9, HBD 3, PSA 131.75, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(CSc3ccc(OCC(=O)O)cc3Cl)oc2-c2ccc(OC)cc2)cc1
InChIKey: LLMINKODSCABRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.98, ALogP 6.43, HBA 7, HBD 1, PSA 91.02, QED 0.24
Compound (SMILES): Cc1ccc(-c2csc(COc3ccc(OCC(=O)O)c(C)c3)n2)cc1
InChIKey: NJYSMUMXHUIKGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 4.47, HBA 5, HBD 1, PSA 68.65, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(COc3ccc(OCC(=O)O)c(C)c3)n2)cc1
InChIKey: LFWPUOKHJZLFMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.44, ALogP 4.17, HBA 6, HBD 1, PSA 77.88, QED 0.63
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(Cl)cc3)cs2)ccc1OCC(=O)O
InChIKey: CBCCHQYMWKTUNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.86, ALogP 4.81, HBA 5, HBD 1, PSA 68.65, QED 0.63
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)cs2)ccc1OCC(=O)O
InChIKey: AXHXSOYRYGSQHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.51, ALogP 5.83, HBA 5, HBD 1, PSA 68.65, QED 0.38
Compound (SMILES): Cc1cc(OCc2nc(-c3cncnc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: AZRLDFPSQPRAGI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.49, ALogP 5.52, HBA 8, HBD 1, PSA 103.66, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: XNAWXFHJMUGSMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.52, ALogP 6.13, HBA 8, HBD 1, PSA 100, QED 0.25
Compound (SMILES): COc1ncc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: WOXORSHWFYBOOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.51, ALogP 5.53, HBA 9, HBD 1, PSA 112.89, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: BHEULCHLEQZIPU-PKNBQFBNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.33, ALogP 3.36, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LUVCICBRTVXEPG-IYOYZZHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 530.15, ALogP 9.05, HBA 4, HBD 1, PSA 68.12, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FPZGGNXBVSTPJU-LLZINOMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 558.2, ALogP 9.83, HBA 4, HBD 1, PSA 68.12, QED 0.09
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: PCEHZLUTUPQMDJ-IKEJWENHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 777.74, ALogP 10.06, HBA 8, HBD 2, PSA 136.24, QED 0.05
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: BQKOQUVPGBWGBP-DWVZYKQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 791.77, ALogP 10.45, HBA 8, HBD 2, PSA 136.24, QED 0.05
Compound (SMILES): CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: ROPCRYLINXKKFJ-VZPXHUTNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 > 32600 nM (pChEMBL 4.486999988555908)
Descriptors: MW 805.8, ALogP 10.84, HBA 8, HBD 2, PSA 136.24, QED 0.04
Compound (SMILES): CC(C)(Oc1ccc(C(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: ZYVJLSOPEYAJSE-OCEACIFDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells assessed as inhibition of in amyloid beta42 production by LPECL assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 498.88, ALogP 6.27, HBA 8, HBD 1, PSA 157.53, QED 0.21
Compound (SMILES): COc1cccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1
InChIKey: VSHFJDFDEHUHMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.56, ALogP 3.54, HBA 8, HBD 0, PSA 69.21, QED 0.4
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)ccc1OCC(=O)O
InChIKey: XLTUMQNQEDLBKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.41, ALogP 5.18, HBA 5, HBD 1, PSA 68.65, QED 0.57
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(C)s2)ccc1OCC(=O)O
InChIKey: SUWATMZSZVNXEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.44, ALogP 5.49, HBA 5, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: KVTUZYTXXKDESB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.51, ALogP 7.87, HBA 5, HBD 1, PSA 68.65, QED 0.22
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccccc2)cc1
InChIKey: RHZADMSTYWTDRD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.54, ALogP 5.84, HBA 6, HBD 1, PSA 77.88, QED 0.34
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: HIMYUCHIDOKJFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.58, ALogP 6.91, HBA 8, HBD 1, PSA 100, QED 0.21
Compound (SMILES): Cc1cc(OCc2nc(-c3cnc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: YUQDCYGNFHDRMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.57, ALogP 6.3, HBA 9, HBD 1, PSA 112.89, QED 0.22
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: HVHUEJBEIAHANE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.6, ALogP 5.96, HBA 9, HBD 1, PSA 103.24, QED 0.24
Compound (SMILES): Cc1cc(OCc2nc(-c3cnc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: UCRFXBCFBJJCRD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.59, ALogP 5.35, HBA 10, HBD 1, PSA 116.13, QED 0.25
Compound (SMILES): Cc1cc(OCc2nc(-c3cccnc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: NJFWUSTXRVAUNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.43, ALogP 5.65, HBA 7, HBD 1, PSA 103.91, QED 0.31
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3)C2)n1C
InChIKey: JASDXILVHIDXCQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.98, ALogP 4.19, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)s2)ccc1OCC(=O)O
InChIKey: TUUHILVKSYAKDX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.96, ALogP 6.48, HBA 5, HBD 1, PSA 68.65, QED 0.32
Compound (SMILES): Cc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2C)cc1
InChIKey: ZQQVIVSFEQIIMG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 4.78, HBA 5, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): COc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2C)cc1
InChIKey: RLAGLPPRVXODSQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 4.48, HBA 6, HBD 1, PSA 77.88, QED 0.6
Compound (SMILES): Cc1cc(OCc2nc(C)c(-c3ccc(Cl)cc3)s2)ccc1OCC(=O)O
InChIKey: HUVSXNPATVUAJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.89, ALogP 5.12, HBA 5, HBD 1, PSA 68.65, QED 0.59
Compound (SMILES): Cc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2cccnc2)cc1
InChIKey: ZBWICHRTPIGAMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.53, ALogP 5.53, HBA 6, HBD 1, PSA 81.54, QED 0.38
Compound (SMILES): Cc1cc(OCc2nc(-c3cncnc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: FZWQQSPIFXVDBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.42, ALogP 5.05, HBA 8, HBD 1, PSA 116.8, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: WFRIQMIPJKSYEH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.46, ALogP 5.66, HBA 8, HBD 1, PSA 113.14, QED 0.28
Compound (SMILES): COc1ncc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: FRMOAOHWBMJQKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.44, ALogP 5.06, HBA 9, HBD 1, PSA 126.03, QED 0.3
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(Cl)c3)C2)n1C
InChIKey: LCSARSYDEHXRBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.98, ALogP 4.19, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)cc3)C2)n1C
InChIKey: QLOCSQXNJJSRQH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.52, ALogP 3.67, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: JTPBHSOTKJMPKR-MHECFPHRSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 50% human plasma
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 384.48, ALogP 5.22, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): Cc1cc(OCc2nc(-c3ccccc3)c(-c3ccccc3)s2)ccc1OCC(=O)O
InChIKey: YRNQWYXSILXVHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.51, ALogP 5.83, HBA 5, HBD 1, PSA 68.65, QED 0.38