lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1C2C[C@H]3CC1C[C@@](C(=O)O)(C2)C3)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIKey: DVRJUYYCTLYDFA-LYGRSXDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.54, ALogP 3.15, HBA 5, HBD 2, PSA 85.77, QED 0.66
Compound (SMILES): O=C(N[C@H]1C2C[C@@H]3CC1C[C@](C(=O)O)(C2)C3)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIKey: DVRJUYYCTLYDFA-XJWUCTIFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 492.54, ALogP 3.15, HBA 5, HBD 2, PSA 85.77, QED 0.66
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](C(N)=O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CLHMYBJIOZXCEX-HGYLWUCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.57, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): NC(=O)[C@]12CC3C[C@H](CC(C1)[C@@H]3NC(=O)C1(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC1)C2
InChIKey: TZQSUCROPTURHG-LYGRSXDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 491.56, ALogP 2.55, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): NC(=O)[C@]12CC3C[C@H](CC(C1)[C@H]3NC(=O)C1(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC1)C2
InChIKey: TZQSUCROPTURHG-XJWUCTIFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.56, ALogP 2.55, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1ccc2c(c1)CCC1(C2)NC(=O)NC1=O
InChIKey: RUQMDYOVMKHCKF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 406.4, ALogP 1.3, HBA 6, HBD 3, PSA 122.44, QED 0.57
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1ccc2c(c1)CC1(C2)NC(=O)NC1=O
InChIKey: JVOMOSNNTNWHME-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 392.37, ALogP 0.91, HBA 6, HBD 3, PSA 122.44, QED 0.57
Compound (SMILES): CSC(=S)NCc1c[nH]c2ccccc12
InChIKey: QYKQWFZDEDFELK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 236.37, ALogP 2.91, HBA 2, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: VUJKPYBHOITRIE-HSUQSKAJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 494.56, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.63
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)C1
InChIKey: WHIXQFSPEDIMGL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 208.65, ALogP 2.45, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc1C2
InChIKey: SEUNEKGPILBDMY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.4, ALogP 1.25, HBA 6, HBD 2, PSA 113.65, QED 0.64
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccc(S(C)(=O)=O)cc4)c(C(N)=O)s3)c2cc1OC
InChIKey: YYZTVTZCYVZGRB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.56, ALogP 3.19, HBA 9, HBD 1, PSA 122.74, QED 0.4
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccc(S(C)(=O)=O)cc4)c(C#N)s3)c2cc1OC
InChIKey: PZPCKANQRXHUSX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.54, ALogP 3.96, HBA 9, HBD 0, PSA 103.44, QED 0.4
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: KRSITBCUJXKYET-NNJMJYJPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 506.57, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.62
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc1C2
InChIKey: SEUNEKGPILBDMY-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 406.4, ALogP 1.25, HBA 6, HBD 2, PSA 113.65, QED 0.64
Compound (SMILES): CN1CCN(C(=O)[C@H]2CC[C@@H](N(C(=O)c3cc(Cl)c(N)c(Cl)c3)C3CC3)CC2)CC1
InChIKey: DFNPIZUBHLSPSK-FZNQNYSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.41, ALogP 3.51, HBA 4, HBD 1, PSA 69.88, QED 0.71
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2cccc(OC(C)C)c2)s1
InChIKey: XAOJXMPECCXBCD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 344.44, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): COc1cc2ncn(-c3cc(OCC4CCCO4)c(C(N)=O)s3)c2cc1OC
InChIKey: RNXPIGAWEIQILT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.46, ALogP 2.76, HBA 8, HBD 1, PSA 97.83, QED 0.65
Compound (SMILES): COc1cc2ncn(-c3cc(OCC4CCCO4)c(C#N)s3)c2cc1OC
InChIKey: SNDWQKOLRNGWRH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.45, ALogP 3.53, HBA 8, HBD 0, PSA 78.53, QED 0.65
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCC1
InChIKey: BCQSMWWPXGIWEA-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.57, ALogP 3.54, HBA 5, HBD 2, PSA 85.77, QED 0.64
Compound (SMILES): CC1=NN(c2ccccn2)C(=O)C1
InChIKey: YRMYSKQWKJIJMR-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MST dimerization binding assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 175.19, ALogP 1.19, HBA 3, HBD 0, PSA 45.56, QED 0.64
Compound (SMILES): CN(C)CCNC(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChIKey: GFVRTRFRYFWAIJ-OTVXOJSOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.4, ALogP 3.42, HBA 4, HBD 2, PSA 78.67, QED 0.64
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2cccc(OC3CCCCC3)c2)s1
InChIKey: OAUPMSMXOKDJQY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.5, ALogP 4.52, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC
InChIKey: UHCHLTQBLNUYRT-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.94, ALogP 5, HBA 7, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4)c(C(=O)O)s3)c2cc1OC
InChIKey: JALCTFDLDSFBBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.45, ALogP 4.38, HBA 7, HBD 1, PSA 82.81, QED 0.49
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCCC1
InChIKey: SCKUCAYPELQYOB-TZKYZTEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 520.6, ALogP 3.93, HBA 5, HBD 2, PSA 85.77, QED 0.61
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ccccc21)Nc1ccc2c(c1)CC1(C2)NC(=O)NC1=O
InChIKey: RIRRZWRHYGCNPR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.39, ALogP 0.65, HBA 5, HBD 4, PSA 125.09, QED 0.49
Compound (SMILES): Cn1c(=O)n(CC(=O)Nc2ccc3c(c2)CC2(C3)NC(=O)NC2=O)c2ccccc21
InChIKey: XHBCDCYMANXQCP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 405.41, ALogP 0.66, HBA 6, HBD 3, PSA 114.23, QED 0.56
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2cccc(OCC(C)C)c2)s1
InChIKey: YSJXZIBLMLGCFP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.46, ALogP 3.85, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2cccc(OC3CCOC3)c2)s1
InChIKey: XAUAFHPRJHBQEC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 372.45, ALogP 2.98, HBA 6, HBD 1, PSA 69.68, QED 0.82
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3cncnc3)cc2)cc1
InChIKey: GNQCHRYKSHLWCJ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of PM2 by FRET assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 514.76, ALogP 7.42, HBA 4, HBD 0, PSA 49.33, QED 0.18
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: JVCORHZVEQMEQL-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNleF:LSFP-EDANS as substrate after 40 mins by FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 556.79, ALogP 8.36, HBA 4, HBD 0, PSA 42.01, QED 0.16
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O
InChIKey: CXQWRCVTCMQVQX-HUUCEWRRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccccc43)c2=O)CC1
InChIKey: NFPVLBNNIZXLMJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1B receptor expressed in HEK293 cells
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.54, ALogP 2.74, HBA 7, HBD 1, PSA 70.57, QED 0.52
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)cc1
InChIKey: OMHINHHMZYKPLC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNleF:LSFP-EDANS as substrate after 40 mins by FRET assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 584.85, ALogP 8.35, HBA 4, HBD 0, PSA 49.85, QED 0.1
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(OCCO)cc3)cc2)cc1
InChIKey: ROGCENAOUIXFGX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNleF:LSFP-EDANS as substrate after 40 mins by FRET assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 572.83, ALogP 8, HBA 4, HBD 1, PSA 53.01, QED 0.14
Compound (SMILES): CCCOC(=O)N1CCc2c(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)ccc(CCC(=O)O)c2C1
InChIKey: LLUZQFNWHGWRKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of tritium labeled ligand from human PPARgamma by SPA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 568.67, ALogP 6.86, HBA 6, HBD 1, PSA 102.1, QED 0.21
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OCC(C)(C)C)C2
InChIKey: JYMSZNJYYIGFPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of tritium labeled ligand from human PPARgamma by SPA assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 596.72, ALogP 7.5, HBA 6, HBD 1, PSA 102.1, QED 0.2
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIKey: DYXJVPXSKMEWAK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1B receptor expressed in HEK293 cells
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 453.93, ALogP 2.66, HBA 6, HBD 2, PSA 86.36, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccccc43)c2=O)CC1
InChIKey: CQVOUGAYKKUSBQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1B receptor expressed in HEK293 cells
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 470.98, ALogP 3.39, HBA 7, HBD 1, PSA 70.57, QED 0.48
Compound (SMILES): O=c1[nH]c2c(sc3ccccc32)c(=O)n1CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CLMAYMICDQACRV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1B receptor expressed in HEK293 cells
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 475.4, ALogP 4.03, HBA 6, HBD 1, PSA 61.34, QED 0.48
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(=O)c2c1c1ccccc1n2C
InChIKey: ZOJCSVHWXFCTBG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1B receptor expressed in HEK293 cells
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 486.4, ALogP 3.32, HBA 7, HBD 0, PSA 55.41, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCn2c(C)nc3c([nH]c4ccccc43)c2=O)CC1
InChIKey: AMDQVJAWEJXJFN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1B receptor expressed in HEK293 cells
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 451.96, ALogP 3.67, HBA 6, HBD 1, PSA 66.39, QED 0.5
Compound (SMILES): Cc1nc2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: IZXNMSMOJJZRBE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1B receptor expressed in HEK293 cells
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 456.38, ALogP 4.32, HBA 5, HBD 1, PSA 57.16, QED 0.5
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccccc3)cc2)cc1
InChIKey: WWGXCRCPDYTLGA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNleF:LSFP-EDANS as substrate after 40 mins by FRET assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.78, ALogP 8.63, HBA 2, HBD 0, PSA 23.55, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccccc43)c2=O)CC1
InChIKey: KRIXMAGTZZHFLF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1B receptor expressed in HEK293 cells
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 434.57, ALogP 3.75, HBA 7, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCn2c(C)nc3c(sc4ccccc43)c2=O)CC1
InChIKey: LGOXMVBGBCZVNL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1B receptor expressed in HEK293 cells
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 469.01, ALogP 4.4, HBA 7, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OCc2ccccc2)c1
InChIKey: FUTRFISBYXLQDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2-methyl-2-(4-{3-propyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-pro-pyl}-phenoxy)-propionic acid from human PPARgamma
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 514.58, ALogP 5.72, HBA 6, HBD 2, PSA 110.89, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)NCc2ccccc2)c1
InChIKey: NNNRPKMCCBNBJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma in CV1 cells
Measurement: EC50 = 2684 nM (pChEMBL 5.570000171661377)
Descriptors: MW 513.59, ALogP 5.29, HBA 5, HBD 3, PSA 113.69, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)CCc2ccccc2)c1
InChIKey: GWVGBNLWVXZVGV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma in CV1 cells
Measurement: EC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 512.61, ALogP 5.54, HBA 5, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNS(=O)(=O)Cc2ccccc2)c1
InChIKey: AFMUUVLVLJLAEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma in CV1 cells
Measurement: EC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 534.63, ALogP 4.91, HBA 6, HBD 2, PSA 118.73, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: QDTHAXJGRDPCSZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma in CV1 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.53, ALogP 4.92, HBA 6, HBD 2, PSA 110.89, QED 0.41
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)Oc2cnccn2)c1
InChIKey: VATCVNIKAWMLQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma in CV1 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 578.63, ALogP 6.03, HBA 8, HBD 2, PSA 136.67, QED 0.18
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: QLZAMMQCUXFOTM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of tritium labeled ligand from human PPARgamma by SPA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 542.63, ALogP 6.59, HBA 6, HBD 2, PSA 110.89, QED 0.21
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of prostaglandin DP receptor
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): Cc1oc(-c2ccc(Oc3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: MAINKGNWZLMMRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma in CV1 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.63, ALogP 6.72, HBA 7, HBD 2, PSA 120.12, QED 0.19
Compound (SMILES): Cc1oc(-c2ccc(-c3ncccn3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: NTXHMSZOGJFPTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma in CV1 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.61, ALogP 5.38, HBA 8, HBD 2, PSA 136.67, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)Oc2cnccn2)c1
InChIKey: CASKZOPCCIBBBW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma in CV1 cells
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.53, ALogP 4.37, HBA 8, HBD 2, PSA 136.67, QED 0.31
Compound (SMILES): Cc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: IACIAFCVQNZHDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma in CV1 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 491.61, ALogP 3.56, HBA 8, HBD 2, PSA 110.22, QED 0.49
Compound (SMILES): CCCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
InChIKey: WVKGGZXCUUYLIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of tritium labeled ligand from human PPARalpha by SPA assay
Measurement: EC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 492.57, ALogP 5.19, HBA 6, HBD 1, PSA 102.1, QED 0.42
Compound (SMILES): C#CCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
InChIKey: KZTWWKBUXGHLOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of tritium labeled ligand from human PPARalpha by SPA assay
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 488.54, ALogP 4.42, HBA 6, HBD 1, PSA 102.1, QED 0.45
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OCC(C)C)C2
InChIKey: ZGYKSGFEFIEJCW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of tritium labeled ligand from human PPARalpha by SPA assay
Measurement: EC50 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.6, ALogP 5.44, HBA 6, HBD 1, PSA 102.1, QED 0.39
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O
InChIKey: FCFNRCROJUBPLU-DNDCDFAISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin efflux in NIH-3T3-G185 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1111.34
Compound (SMILES): NC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: UDCOFTGPNZNXSW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.46, ALogP 4.82, HBA 4, HBD 1, PSA 86.19, QED 0.41
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc[nH]1
InChIKey: JSHPCVXIXZUURL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.27, ALogP 1.99, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1ccc[nH]1
InChIKey: OPVTYGJORIMKNX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 228.29, ALogP 2.33, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc[nH]1
InChIKey: FQRIYWSUESDLNK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.29, ALogP 2.38, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): CN(CCCc1ccccc1)C(=O)c1ccc[nH]1
InChIKey: PPAJQNYKCDSXEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 242.32, ALogP 2.72, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccc[nH]1
InChIKey: KBYBNLUYYDZWAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 242.32, ALogP 2.77, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)c1ccc[nH]1
InChIKey: RANOYQDBFSPKIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.35, ALogP 3.11, HBA 1, HBD 1, PSA 36.1, QED 0.79
Compound (SMILES): COc1cc(CC#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: WIXBZQPHDDQZMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 314.35, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(O)c(O)c1
InChIKey: XESZUVZBAMCAEJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: WJIMEKODTQDGFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 328.37, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(C(C)C#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: SZUKDSREWMWEHD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 328.37, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): c1ccc(CNCc2ccc[nH]2)cc1
InChIKey: YOGRUDYQEJQNLR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 186.26, ALogP 2.3, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc[nH]1
InChIKey: XQZWJHDHWFGAPS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 200.29, ALogP 2.65, HBA 1, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): CN(Cc1ccccc1)Cc1cccn1C
InChIKey: MQECFYXUIGHGIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 214.31, ALogP 2.66, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1CCO
InChIKey: QESHSZWKJULSAR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition against Cytochrome P450 1A2 prepared from baculovirus-infected insect cells using 3-cyano-7-ethoxycoumarin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 383.75, ALogP 4.11, HBA 3, HBD 3, PSA 73.32, QED 0.64
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: RUQVXLIOJPKNCM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccc2F)o1
InChIKey: VNIXKUPUOKDAMU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.42, ALogP 5.86, HBA 3, HBD 0, PSA 43.1, QED 0.36
Compound (SMILES): c1ccc(CCNCc2ccc[nH]2)cc1
InChIKey: HKFLTDDIRURSLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 200.29, ALogP 2.35, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): CN(CCc1ccccc1)Cc1ccc[nH]1
InChIKey: GFGGPQWFSJTTRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 214.31, ALogP 2.69, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): CN(CCCc1ccccc1)Cc1ccc[nH]1
InChIKey: VRVKOFWAERZEIX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 228.34, ALogP 3.08, HBA 1, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): CN(CCCCc1ccccc1)Cc1ccc[nH]1
InChIKey: XTGCHRQZDOHQJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.37, ALogP 3.47, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CC(NC(=O)c1ccc[nH]1)c1ccccc1
InChIKey: ZCDCLWRYDWKALM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 214.27, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): CC(c1ccccc1)N(C)C(=O)c1ccc[nH]1
InChIKey: MNAJWQKBXWQTKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 228.29, ALogP 2.85, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): CC(c1ccccc1)N(C)Cc1ccc[nH]1
InChIKey: MATHJIWIZSVRKN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 214.31, ALogP 3.21, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): C[C@@H](NC(=O)c1ccc[nH]1)C1CCCCC1
InChIKey: MUAOMDYUFLUYAH-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 220.32, ALogP 2.71, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): COc1cc(C(O)C#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: CHQKJSKTNSOLMY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 330.34, ALogP 0.75, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): COc1cc(C(O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: MRGVCWULZNEIIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.37, ALogP 1.06, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): C[C@H](NC(=O)c1ccc[nH]1)C1CCCCC1
InChIKey: MUAOMDYUFLUYAH-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 220.32, ALogP 2.71, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): C[C@H](C1CCCCC1)N(C)C(=O)c1ccc[nH]1
InChIKey: KLBQGOXWMAAINP-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 234.34, ALogP 3.06, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): C[C@@H](C1CCCCC1)N(C)C(=O)c1ccc[nH]1
InChIKey: KLBQGOXWMAAINP-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 234.34, ALogP 3.06, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): C[C@H](C1CCCCC1)N(C)Cc1ccc[nH]1
InChIKey: HYZGPTYBESHBBA-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 220.36, ALogP 3.42, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): C#CCNC(=O)c1ccc[nH]1
InChIKey: AXGVGNDEKWILLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 148.16, ALogP 0.38, HBA 1, HBD 2, PSA 44.89, QED 0.58
Compound (SMILES): C#CCN(C)C(=O)c1cccn1C
InChIKey: GPDGFLUBBBVCJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 176.22, ALogP 0.73, HBA 2, HBD 0, PSA 25.24, QED 0.61
Compound (SMILES): C#CCNCc1ccc[nH]1
InChIKey: KRAVBWUZLLIIPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 134.18, ALogP 0.74, HBA 1, HBD 2, PSA 27.82, QED 0.46
Compound (SMILES): C#CCN(C)Cc1ccc[nH]1
InChIKey: PFQFUSNKIZWHOA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 148.21, ALogP 1.08, HBA 1, HBD 1, PSA 19.03, QED 0.64
Compound (SMILES): COc1cc(C(C#Cc2cnc(N)nc2N)OC)cc(OC)c1OC
InChIKey: NNNYFCIIRWDOAU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 344.37, ALogP 1.41, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): COc1cc(C(C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
InChIKey: WGUCJULKGMTPOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 358.4, ALogP 1.71, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): C#CCN(C)Cc1cccn1C
InChIKey: JMIQTVVTXCRGJS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.24, ALogP 1.09, HBA 2, HBD 0, PSA 8.17, QED 0.6
Compound (SMILES): COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: RUQVXLIOJPKNCM-JTQLQIEISA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Spectrophotometric Enzyme Assay: Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The lead compound, X, has an inhibition constant of 38 nM and modest selectivity (8-fold). All of the biphenyl compounds are more potent than the initial lead compound X and exhibit greater selectivity for the pathogenic enzyme. The most potent racemic compound, D(rac), a 5′-biphenyl derivative, is also the most selective of the racemic compounds (944-fold). The single R enantiomer of this 5′-biphenyl analog is the most potent (1.1 nM) and most selective (1273-fold) of all known compounds tested against the Cryptosporidium DHFR enzyme.
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: PLRNXYASTRYASJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.44, ALogP 5.42, HBA 4, HBD 1, PSA 80.4, QED 0.38
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)[C@H](CCCC)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O
InChIKey: GZXFNDMZTDZSBF-VODAMZDDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Induction of transactivation of human VDR responsive gene in COS7 cells by rat osteopontin luciferase reporter gene assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 472.75, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.33
Compound (SMILES): COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: RUQVXLIOJPKNCM-SNVBAGLBSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: NBRGHYDUKUTOFG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.51, ALogP 4.36, HBA 5, HBD 1, PSA 103.26, QED 0.39
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccc(F)c2)o1
InChIKey: WQCULMFTJFIQCX-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 5.86, HBA 3, HBD 0, PSA 43.1, QED 0.36
Compound (SMILES): CCCCCCCCCC(=O)OCC1(CO)CC(=C(C)C)C(=O)O1
InChIKey: LHXHKCYATOMPHG-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdelta C1B domain (231 to 281 residues) (unknown origin) by 6-methoxynaphthalene DAG lactone probe based fluorescence quenching assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.46, ALogP 3.68, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)c1ccc[nH]1
InChIKey: MZPAQCAPWLAKSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB by fluorometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 186.21, ALogP 2.27, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4cncnc4)cc3)ccc21
InChIKey: NDYAVUSEOIDPAZ-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 404.47, ALogP 4.5, HBA 5, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): COc1ncc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)c(OC)n1
InChIKey: SWENZDIIKXTYTP-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 464.52, ALogP 4.51, HBA 7, HBD 1, PSA 100, QED 0.41
Compound (SMILES): COc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)cc1
InChIKey: UDHKCBXBANIODD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 363.46, ALogP 5.73, HBA 4, HBD 0, PSA 52.33, QED 0.34
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccccc3)ccc21
InChIKey: MLIMBSAWKFKEOR-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 326.39, ALogP 4.04, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): Cc1cccc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)n1
InChIKey: JPMPBRCMWMZEJM-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 417.51, ALogP 5.41, HBA 4, HBD 1, PSA 68.65, QED 0.47
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)ccc21
InChIKey: FRMOQCTZEMXUFQ-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 471.48, ALogP 6.12, HBA 4, HBD 1, PSA 68.65, QED 0.38
Compound (SMILES): COc1cc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc(OC)n1
InChIKey: GZXPZNRGZSEVND-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.46, ALogP 4.52, HBA 7, HBD 0, PSA 87.34, QED 0.35
Compound (SMILES): CCc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIKey: LYPKERHLQHPCFM-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.45, ALogP 4.6, HBA 3, HBD 1, PSA 55.76, QED 0.67