lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1c1ccccc1
InChIKey: UXFHZGKRWAEYAM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.3, ALogP 3.19, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: QIIPLBRWXZECJB-DTORHVGOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.22, ALogP 3.98, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl
InChIKey: RPLUJXKPOYQZGI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.23, ALogP 3.95, HBA 4, HBD 1, PSA 62.46, QED 0.75
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)N1CCCC(F)(F)C1
InChIKey: JPMYVYXSNDIXGT-IWGYBJIZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.48, ALogP 2.29, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
InChIKey: JDOLPAMOKSAEMD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.31, ALogP 2.91, HBA 3, HBD 0, PSA 49.74, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: WXTCOPGFTLXKPA-PHIMTYICSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.29, ALogP 4.73, HBA 4, HBD 1, PSA 62.46, QED 0.68
Compound (SMILES): CC(C)(S)[C@@H](N)C(=O)O
InChIKey: VVNCNSJFMMFHPL-VKHMYHEASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](O)(C2)C3)N1CCCCC1
InChIKey: QHTIJRCYQOYDKG-QVZPTTMKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 320.48, ALogP 2.31, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O
InChIKey: YLFMCMWKHSDUCT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.23, ALogP 4.06, HBA 3, HBD 2, PSA 58.02, QED 0.64
Compound (SMILES): O=C(N[C@H]1C2C[C@H]3CC1C[C@@](O)(C2)C3)C1(N2CCCCC2)CC1
InChIKey: CEZQNMXBDYZVET-NIYRFRDPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 318.46, ALogP 2.06, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): O=C(N[C@H]1C2C[C@@H]3CC1C[C@](O)(C2)C3)C1(N2CCCCC2)CC1
InChIKey: CEZQNMXBDYZVET-VWOQGHHKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.46, ALogP 2.06, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](C(=O)O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RVIKUVQZTJUNNT-HGYLWUCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 494.56, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.65
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.56, ALogP 2.55, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): CSC(=S)NCc1c[nH]c2ccccc12
InChIKey: QYKQWFZDEDFELK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 208.65, ALogP 2.45, HBA 2, HBD 0, PSA 32.67, QED 0.7
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
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: 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 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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 506.57, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.62
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.41, ALogP 3.51, HBA 4, HBD 1, PSA 69.88, QED 0.71
Compound (SMILES): COc1cc2ncn(-c3cc(OCC4CCCO4)c(C(N)=O)s3)c2cc1OC
InChIKey: RNXPIGAWEIQILT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
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: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 < 10000 nM (pChEMBL 5)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
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 protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1-YFP/SHP-2-CFP and measured by FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.4, ALogP 3.42, HBA 4, HBD 2, PSA 78.67, QED 0.64
Compound (SMILES): COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC
InChIKey: UHCHLTQBLNUYRT-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 kinase domain expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 457.94, ALogP 5, HBA 7, HBD 1, PSA 88.6, QED 0.42
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 520.6, ALogP 3.93, HBA 5, HBD 2, PSA 85.77, QED 0.61
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O
InChIKey: CXQWRCVTCMQVQX-HUUCEWRRSA-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 = 17782.8 nM (pChEMBL 4.75)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expressed in HEK293 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 436.54, ALogP 2.74, HBA 7, HBD 1, PSA 70.57, QED 0.52
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: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 568.67, ALogP 6.86, HBA 6, HBD 1, PSA 102.1, QED 0.21
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIKey: DYXJVPXSKMEWAK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expressed in HEK293 cells
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expressed in HEK293 cells
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expressed in HEK293 cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expressed in HEK293 cells
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expressed in HEK293 cells
Measurement: Ki = 0.166 nM (pChEMBL 9.779999732971191)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expressed in HEK293 cells
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 456.38, ALogP 4.32, HBA 5, HBD 1, PSA 57.16, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccccc43)c2=O)CC1
InChIKey: KRIXMAGTZZHFLF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expressed in HEK293 cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expressed in HEK293 cells
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from hPPARalpha
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from hPPARalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from hPPARalpha
Measurement: IC50 = 4962 nM (pChEMBL 5.300000190734863)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from hPPARalpha
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from hPPARalpha
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from hPPARalpha
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
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: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 542.63, ALogP 6.59, HBA 6, HBD 2, PSA 110.89, QED 0.21
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from hPPARalpha
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from hPPARalpha
Measurement: IC50 = 9940 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from hPPARalpha
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from hPPARalpha
Measurement: IC50 = 1495 nM (pChEMBL 5.829999923706055)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of tritium labeled ligand from human PPARgamma by SPA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of tritium labeled ligand from human PPARgamma by SPA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of tritium labeled ligand from human PPARgamma by SPA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate transport preincubated for 10 mins prior to ATP addition measured after 15 mins in presence of [3H]-taurocholate by topcount based membrane vesicle transport assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1111.34
Compound (SMILES): NC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: UDCOFTGPNZNXSW-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 4.82, HBA 4, HBD 1, PSA 86.19, QED 0.41
Compound (SMILES): COc1cc(CC#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: WIXBZQPHDDQZMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
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), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 328.37, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1CCO
InChIKey: QESHSZWKJULSAR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition against Cytochrome P450 2C9 prepared from baculovirus-infected insect cells using 7-methoxy-4-trifluoromethylcoumarin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(C(O)C#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: CHQKJSKTNSOLMY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 344.37, ALogP 1.06, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): C#CCN(C)Cc1ccc[nH]1
InChIKey: PFQFUSNKIZWHOA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
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: 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 = 2500 nM (pChEMBL 5.599999904632568)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.4, ALogP 1.71, HBA 8, HBD 2, PSA 114.74, QED 0.78
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), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 5.42, HBA 4, HBD 1, PSA 80.4, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: NBRGHYDUKUTOFG-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.51, ALogP 4.36, HBA 5, HBD 1, PSA 103.26, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)c1ccc[nH]1
InChIKey: MZPAQCAPWLAKSD-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 9 nM (pChEMBL 8.050000190734863)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 7280 nM (pChEMBL 5.139999866485596)
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 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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.52, ALogP 4.51, HBA 7, HBD 1, PSA 100, QED 0.41
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccccc3)ccc21
InChIKey: MLIMBSAWKFKEOR-INIZCTEOSA-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 > 10000 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 5260 nM (pChEMBL 5.28000020980835)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
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: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.45, ALogP 4.6, HBA 3, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: CATHVUDVAOYDLM-HNNXBMFYSA-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 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 394.39, ALogP 5.06, HBA 3, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): CCCc1cc(-c2nccs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VCBBROSSYZDABH-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 451.59, ALogP 6.12, HBA 5, HBD 1, PSA 68.65, QED 0.36
Compound (SMILES): COc1cc(-c2nccs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: YKDMIPMJDYHYSQ-KRWDZBQOSA-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 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.53, ALogP 5.17, HBA 6, HBD 1, PSA 77.88, QED 0.44
Compound (SMILES): COc1ncc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c(OC)n1
InChIKey: SJMDEKOYAAGHHD-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.46, ALogP 4.52, HBA 7, HBD 0, PSA 87.34, QED 0.35
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(OC(F)(F)F)cc3)ccc21
InChIKey: CNPISPPVRJLPAM-HNNXBMFYSA-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 410.39, ALogP 4.94, HBA 4, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): COc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIKey: KDDVVMGPAUERNP-INIZCTEOSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.42, ALogP 4.05, HBA 4, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): O=c1[nH]c2ccc([S+]([O-])CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1
InChIKey: FCBQJNCAKZSIAH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to GluN2B (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.49, ALogP 3.32, HBA 4, HBD 1, PSA 72.3, QED 0.64
Compound (SMILES): Cc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: ZZFYSIWCDNANCX-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 5.42, HBA 4, HBD 0, PSA 55.99, QED 0.38
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncco1
InChIKey: GWMQJJIAUUBGNE-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.33, ALogP 4.05, HBA 3, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): CCOc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIKey: ILAWTYKZSXTVGV-KRWDZBQOSA-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 370.45, ALogP 4.44, HBA 4, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): N#Cc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIKey: AHBPKNKENOKHET-KRWDZBQOSA-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 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.4, ALogP 3.91, HBA 4, HBD 1, PSA 79.55, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIKey: WAUCNDQNILDAKL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 398.53, ALogP 3.39, HBA 4, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): O=C(O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: YYZORCCDLMGZTQ-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 301.34, ALogP 3.75, HBA 4, HBD 1, PSA 80.4, QED 0.56
Compound (SMILES): COC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: BIKPWTFTYRRSPI-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 315.37, ALogP 3.84, HBA 5, HBD 0, PSA 69.4, QED 0.4
Compound (SMILES): NC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: IYTXGVNGLIICHG-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.36, ALogP 3.15, HBA 4, HBD 1, PSA 86.19, QED 0.57
Compound (SMILES): Cc1cccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)c1
InChIKey: NWTGXSVYKLAVJS-KRWDZBQOSA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.42, ALogP 4.35, HBA 3, HBD 1, PSA 55.76, QED 0.73
Compound (SMILES): COc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: APJNZPUSSLCYBE-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 364.45, ALogP 5.12, HBA 5, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): N#Cc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: BLWLXRQXFINMOD-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 4.98, HBA 5, HBD 0, PSA 79.78, QED 0.4
Compound (SMILES): Cc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1C
InChIKey: GROGUFGGYGJDAZ-SFHVURJKSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 4.66, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cc(C(F)(F)F)ccn2)o1
InChIKey: WSTXCZKZJBJXQK-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.42, ALogP 6.13, HBA 4, HBD 0, PSA 55.99, QED 0.32
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cc([N+](=O)[O-])ccn2)o1
InChIKey: OXLLSWJNKVTREA-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 5.02, HBA 6, HBD 0, PSA 99.13, QED 0.21
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(C(=O)C(F)(F)F)o1
InChIKey: ZXSWBMADQKMLJU-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 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 353.34, ALogP 4.8, HBA 4, HBD 0, PSA 60.17, QED 0.48
Compound (SMILES): Cc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)c(C)c1
InChIKey: XNQKRHGPWPVZTM-SFHVURJKSA-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 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.45, ALogP 4.66, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCCc1ccccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: YWWBTQCQZFKBMY-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 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.47, ALogP 4.99, HBA 3, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): COc1cc(-c2nc(C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: RBXZTMZEWIAWOY-SFHVURJKSA-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 453.56, ALogP 5.48, HBA 6, HBD 1, PSA 77.88, QED 0.41
Compound (SMILES): CCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)n1
InChIKey: SXGLOSJUBOLIOB-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 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 437.56, ALogP 5.72, HBA 5, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): Nc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: BJJKIYZDDJWPTF-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 4.69, HBA 5, HBD 1, PSA 82.01, QED 0.45
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cc(F)ccn2)o1
InChIKey: BRIZPUVXNAJYDO-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.41, ALogP 5.25, HBA 4, HBD 0, PSA 55.99, QED 0.39
Compound (SMILES): CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: UJRNVHVWFAPHHZ-KRWDZBQOSA-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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.47, ALogP 6.01, HBA 3, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CCCc1cc(C#N)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: NBCYDSVKELDZHZ-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.48, ALogP 4.86, HBA 4, HBD 1, PSA 79.55, QED 0.58
Compound (SMILES): CCCc1cc(-c2nc(CC)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: WCDXSIMIKBDXKI-FQEVSTJZSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 479.64, ALogP 6.68, HBA 5, HBD 1, PSA 68.65, QED 0.29
Compound (SMILES): CCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1
InChIKey: YVTAAESLMBHKDQ-SFHVURJKSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 467.59, ALogP 5.73, HBA 6, HBD 1, PSA 77.88, QED 0.36
Compound (SMILES): COC(=O)c1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: NKJKMKLILUICDP-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 4.9, HBA 6, HBD 0, PSA 82.29, QED 0.28