lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/c2cccc(/C=C/c3ccc(OC)c(N)c3)n2)cc1N
InChIKey: NSHIFDQNTAKJHI-JMQWPVDRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.46, ALogP 4.6, HBA 5, HBD 2, PSA 83.39, QED 0.62
Compound (SMILES): CNc1cc(/C=C/c2cccc(/C=C/c3ccc(OC)c(NC)c3)n2)ccc1OC
InChIKey: GGCVTRGRRPOQED-QHKWOANTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.51, ALogP 5.52, HBA 5, HBD 2, PSA 55.41, QED 0.52
Compound (SMILES): CNc1cc(/C=C/c2cccc(/C=C/c3ccc(O)c(NC)c3)n2)ccc1O
InChIKey: NPXKPNXUXIPBFY-JMQWPVDRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.46, ALogP 4.92, HBA 5, HBD 4, PSA 77.41, QED 0.46
Compound (SMILES): COc1ccc(/C=C/c2cccc(/C=C/c3ccc(OC)c(N(C)C)c3)n2)cc1N(C)C
InChIKey: NQTZJTLUVAMSLL-WFYKWJGLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.56, ALogP 5.57, HBA 5, HBD 0, PSA 37.83, QED 0.47
Compound (SMILES): CN(C)c1cc(/C=C/c2cccc(/C=C/c3ccc(O)c(N(C)C)c3)n2)ccc1O
InChIKey: UKZMDFAYHFBTEO-QHKWOANTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 401.51, ALogP 4.97, HBA 5, HBD 2, PSA 59.83, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cccc(/C=C/c3ccc(N)c(OC)c3)n2)ccc1N
InChIKey: RUVKATXFQFYXRV-JMQWPVDRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.46, ALogP 4.6, HBA 5, HBD 2, PSA 83.39, QED 0.62
Compound (SMILES): CNc1ccc(/C=C/c2cccc(/C=C/c3ccc(NC)c(OC)c3)n2)cc1OC
InChIKey: XPSNWIYLVPDYFD-QHKWOANTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.51, ALogP 5.52, HBA 5, HBD 2, PSA 55.41, QED 0.52
Compound (SMILES): CNc1ccc(/C=C/c2cccc(/C=C/c3ccc(NC)c(O)c3)n2)cc1O
InChIKey: MKTYNXDLVBPTNQ-JMQWPVDRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.46, ALogP 4.92, HBA 5, HBD 4, PSA 77.41, QED 0.46
Compound (SMILES): COc1cc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)c(OC)c3)n2)ccc1N(C)C
InChIKey: WNKBRGRDSFRASQ-WFYKWJGLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.56, ALogP 5.57, HBA 5, HBD 0, PSA 37.83, QED 0.47
Compound (SMILES): CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)c(O)c3)n2)cc1O
InChIKey: VQFOFFLGBUXNFH-QHKWOANTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.51, ALogP 4.97, HBA 5, HBD 2, PSA 59.83, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(Br)cc(/C=C/c3ccc(N)c(OC)c3)n2)ccc1N
InChIKey: UAVVCKFNVBLJOK-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.35, ALogP 5.37, HBA 5, HBD 2, PSA 83.39, QED 0.49
Compound (SMILES): COc1cc(/C=C/c2cccc(/C=C/c3ccc(O)c(OC)c3)n2)ccc1O
InChIKey: UHIUYPXOUFFNNS-JMQWPVDRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.42, ALogP 4.85, HBA 5, HBD 2, PSA 71.81, QED 0.64
Compound (SMILES): COc1cc(/C=C/c2cc(Br)cc(/C=C/c3ccc(O)c(OC)c3)n2)ccc1O
InChIKey: MSLUSBHXBUFJSA-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.32, ALogP 5.61, HBA 5, HBD 2, PSA 71.81, QED 0.51
Compound (SMILES): COc1cc(/C=C/c2cc(Cl)cc(/C=C/c3ccc(O)c(OC)c3)n2)ccc1O
InChIKey: ZUTPXHQSOYFPFE-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.87, ALogP 5.5, HBA 5, HBD 2, PSA 71.81, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2ccc(O)c(OC)c2)nc(/C=C/c2ccc(O)c(OC)c2)c1
InChIKey: KWAMKCMHCVLFEH-KBXRYBNXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.45, ALogP 4.86, HBA 6, HBD 2, PSA 81.04, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2cc(C)cc(/C=C/c3ccc(O)c(OC)c3)n2)ccc1O
InChIKey: BYBHXDXNIQAKMR-KBXRYBNXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.45, ALogP 5.16, HBA 5, HBD 2, PSA 71.81, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(N(C)C)cc(/C=C/c3ccc(O)c(OC)c3)n2)ccc1O
InChIKey: VRUSEVBHUMRXRT-NXZHAISVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 418.49, ALogP 4.92, HBA 6, HBD 2, PSA 75.05, QED 0.57
Compound (SMILES): COc1cc(/C=C/c2cccc(/C=C/c3ccc(N)c(OC)c3)c2)ccc1N
InChIKey: OLDVPVVSUIYTNX-CDJQDVQCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.5, QED 0.46
Compound (SMILES): CNc1ccc(/C=C/c2cccc(/C=C/c3ccc(NC)c(OC)c3)c2)cc1OC
InChIKey: PWEUQLMRYPWBFP-GFULKKFKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.52, ALogP 6.13, HBA 4, HBD 2, PSA 42.52, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)c(OC)c3)c2)ccc1N(C)C
InChIKey: WSRSVPOCZJUQPX-DCIPZJNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.58, ALogP 6.18, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)c(O)c3)c2)cc1O
InChIKey: PKOODIKDCOLLLN-GFULKKFKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.52, ALogP 5.57, HBA 4, HBD 2, PSA 46.94, QED 0.53
Compound (SMILES): COc1ccc(/C=C/c2cccc(/C=C/c3ccc(OC)c(N)c3)c2)cc1N
InChIKey: XDJHRHMECMPQAB-CDJQDVQCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.5, QED 0.46
Compound (SMILES): CNc1cc(/C=C/c2cccc(/C=C/c3ccc(OC)c(NC)c3)c2)ccc1OC
InChIKey: NUJMBHKXYYDIFV-GFULKKFKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.52, ALogP 6.13, HBA 4, HBD 2, PSA 42.52, QED 0.45
Compound (SMILES): COc1ccc(/C=C/c2cccc(/C=C/c3ccc(OC)c(N(C)C)c3)c2)cc1N(C)C
InChIKey: UEIKKLCLAJECCP-DCIPZJNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.58, ALogP 6.18, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): CN(C)c1cc(/C=C/c2cccc(/C=C/c3ccc(O)c(N(C)C)c3)c2)ccc1O
InChIKey: RHWASPNJMKUDHB-GFULKKFKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 400.52, ALogP 5.57, HBA 4, HBD 2, PSA 46.94, QED 0.53
Compound (SMILES): COc1cc(/C=C/c2cccc(/C=C/c3ccc(N4CCCC4)c(OC)c3)c2)ccc1N1CCCC1
InChIKey: ZLCLDUKWGSGWAV-DCIPZJNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.65, ALogP 7.25, HBA 4, HBD 0, PSA 24.94, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2cc(Br)cc(/C=C/c3ccc(N)c(OC)c3)c2)ccc1N
InChIKey: SRZVGISBAMERPF-GGWOSOGESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 451.36, ALogP 5.97, HBA 4, HBD 2, PSA 70.5, QED 0.36
Compound (SMILES): COc1ccc(/C=C/c2cc(Br)cc(/C=C/c3ccc(OC)c(OC)c3)c2)cc1OC
InChIKey: VLYXEADJQADYCF-KQQUZDAGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.39, ALogP 6.82, HBA 4, HBD 0, PSA 36.92, QED 0.33
Compound (SMILES): CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)c2)cc1
InChIKey: NIMXHYVZRNIANZ-GFULKKFKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.52, ALogP 6.16, HBA 2, HBD 0, PSA 6.48, QED 0.48
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(Br)cc(/C=C/c3ccc(N(C)C)cc3)c2)cc1
InChIKey: QCMXWMBMGGNOCX-KQQUZDAGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.42, ALogP 6.92, HBA 2, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(I)cc(/C=C/c3ccc(N(C)C)cc3)c2)cc1
InChIKey: ZYJOVMLNIIEVIP-KQQUZDAGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.42, ALogP 6.76, HBA 2, HBD 0, PSA 6.48, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2cc(Br)cc(/C=C/c3ccc(O)c(OC)c3)c2)ccc1O
InChIKey: ZXNKBMDOBKYLBS-GGWOSOGESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.33, ALogP 6.22, HBA 4, HBD 2, PSA 58.92, QED 0.44
Compound (SMILES): [3H]c1c(Cl)ccc(COc2cccc(C(=O)O)c2OCc2ccc(Cl)c([3H])c2Cl)c1Cl
InChIKey: RZFRHJXGOFXNIG-BGVJATAGSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.15, ALogP 7.16, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccccc2)c1
InChIKey: QXVPRNBTJIQOSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 456.54, ALogP 5.36, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CCc2ccccc2)CC(=O)O)c1
InChIKey: HIVZYXZNRQARJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 470.57, ALogP 5.4, HBA 5, HBD 1, PSA 75.8, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CCCc2ccccc2)CC(=O)O)c1
InChIKey: OKAJTZNCNFNXOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 484.6, ALogP 5.79, HBA 5, HBD 1, PSA 75.8, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)c1
InChIKey: LJZHNKCEYGGJMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cccc(Oc3ccccc3)c2)c1
InChIKey: HBRAVDOKKHPFKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccc(OCc3ccccc3)cc2)c1
InChIKey: ATLVKBLXBQNFLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 562.67, ALogP 6.94, HBA 6, HBD 1, PSA 85.03, QED 0.16
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cccc3ccccc23)c1
InChIKey: NICLRQUMPVQLFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccc3ccccc3c2)c1
InChIKey: XUBYXZHNJJOWHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cc3ccccc3[nH]2)c1
InChIKey: YNXRFWZPBMIXCH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 495.58, ALogP 5.84, HBA 5, HBD 2, PSA 91.59, QED 0.24
Compound (SMILES): CCCCCCCN(CC(=O)O)Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIKey: HPMCRWIRWDSQIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 464.61, ALogP 6.13, HBA 5, HBD 1, PSA 75.8, QED 0.27
Compound (SMILES): CCC(CC)CN(CC(=O)O)Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIKey: QAQMSWWMDJCGEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.58, ALogP 5.59, HBA 5, HBD 1, PSA 75.8, QED 0.37
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CCOCc2ccccc2)CC(=O)O)cc1
InChIKey: WEJIGJHEKHEJBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 500.6, ALogP 5.37, HBA 6, HBD 1, PSA 85.03, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc3c(c2)OCO3)cc1
InChIKey: COCLDEIMTMDHQO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 500.55, ALogP 5.09, HBA 7, HBD 1, PSA 94.26, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DTWOWMJMAWJRCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HJUKWDHJEFRHJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: KKTNEVSIJGCPKF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 562.67, ALogP 6.94, HBA 6, HBD 1, PSA 85.03, QED 0.16
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2cccc3ccccc23)cc1
InChIKey: WBALXMXWDUKHNN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc3ccccc3c2)cc1
InChIKey: GCTXYQMUIGPOAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccn2)cc1
InChIKey: UGNCHYOBPJJLAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 457.53, ALogP 4.75, HBA 6, HBD 1, PSA 88.69, QED 0.35
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(-c3ccccc3Cl)o2)cc1
InChIKey: AZZUNYXUAWUJFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 557.05, ALogP 7.27, HBA 6, HBD 1, PSA 88.94, QED 0.17
Compound (SMILES): Cn1cc(Cc2cn(C)c3ccccc23)c2ccccc21
InChIKey: ZACMZGNBTFBTPV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 4.26, HBA 2, HBD 0, PSA 9.86, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1c(C)[nH]c2ccccc12
InChIKey: SAHVNKPLKUYHAO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 4.86, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1
InChIKey: JTPGESPWPBXUEF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 306.37, ALogP 4.26, HBA 2, HBD 2, PSA 50.04, QED 0.59
Compound (SMILES): Brc1ccc2[nH]cc(Cc3c[nH]c4ccc(Br)cc34)c2c1
InChIKey: QUNVWKDXAHYQTO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.11, ALogP 5.77, HBA 0, HBD 2, PSA 31.58, QED 0.43
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIKey: ZCVQDNGOBFARHQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human TRalpha1
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 414.09, ALogP 4.81, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Cc1ccccc1COc1c(Br)cc(CCC(=O)O)cc1Br
InChIKey: AGHZMEAERHWCSB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human TRalpha1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.12, ALogP 5.12, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): Cc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIKey: OSDJZABHEFWQAU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human TRalpha1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 428.12, ALogP 5.12, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): Cc1ccc(COc2c(Br)cc(CCC(=O)O)cc2Br)cc1
InChIKey: RPFZTCWLIDXIQK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human TRalpha1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.12, ALogP 5.12, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2cccc(C(F)(F)F)c2)c(Br)c1
InChIKey: NNEWESUWHJGSMJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human TRalpha1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.09, ALogP 5.83, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1
InChIKey: LWSPPCNYLDHZNN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human TRalpha1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.54, ALogP 5.46, HBA 2, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1
InChIKey: LKIKBJBECFALSP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human TRalpha1
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 492.99, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIKey: UNNGIWGWNCAHFM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human TRalpha1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 429.11, ALogP 4.39, HBA 3, HBD 2, PSA 72.55, QED 0.67
Compound (SMILES): CCNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIKey: HNHRKBWCJIABCS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human TRalpha1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457.16, ALogP 5.24, HBA 3, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): CCN(CC)c1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIKey: KVHGFYBGJGPWIL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity at human TRalpha1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 485.22, ALogP 5.65, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CCOc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: XFNMSQVYPMHGFU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 371.47, ALogP 2.75, HBA 8, HBD 0, PSA 73.26, QED 0.7
Compound (SMILES): NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OZDWAHBMLHXZTI-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of myosin light chain kinase
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): COCCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: BLERWXHSFNXEFY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.51, ALogP 2.41, HBA 9, HBD 1, PSA 85.29, QED 0.65
Compound (SMILES): NNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: UPRRZCAFDUNOHK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.44, ALogP 1.64, HBA 9, HBD 2, PSA 102.08, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2c(O)cccc21
InChIKey: VPKQELIIELQIKH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.61, ALogP 5.24, HBA 6, HBD 2, PSA 97.63, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2c(OCc3ccccc3)cccc21
InChIKey: WIYXNJLKNMNODU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 594.73, ALogP 7.12, HBA 6, HBD 1, PSA 86.63, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2cc(O)ccc21
InChIKey: GPMOKHWGTGSTLL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.61, ALogP 5.24, HBA 6, HBD 2, PSA 97.63, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2cc(OCc3ccccc3)ccc21
InChIKey: HPLWSWRMSMTACS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 594.73, ALogP 7.12, HBA 6, HBD 1, PSA 86.63, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2cc(F)ccc21
InChIKey: JNEJBGJOSRBXQZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.6, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2cc(C#N)ccc21
InChIKey: YPHIKMLTSIUXLS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 513.62, ALogP 5.41, HBA 6, HBD 1, PSA 101.19, QED 0.39
Compound (SMILES): COc1ccc2c(c1)cc(-c1ccc3c(c1)CC(NS(=O)(=O)c1ccccc1)C3)n2C(=O)OC(C)(C)C
InChIKey: RMXRRZGKCORVBU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 518.64, ALogP 5.55, HBA 6, HBD 1, PSA 86.63, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)cc(-c1ccc3c(c1)CC(NS(=O)(=O)c1ccccc1)C3)n2C(=O)OC(C)(C)C
InChIKey: VFPZJYHPFQWFMB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 502.64, ALogP 5.85, HBA 5, HBD 1, PSA 77.4, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccc(OCc3ccccc3)cc21
InChIKey: UORPHNLUSNFHNJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 594.73, ALogP 7.12, HBA 6, HBD 1, PSA 86.63, QED 0.22
Compound (SMILES): COc1ccc2cc(-c3ccc4c(c3)CC(NS(=O)(=O)c3ccccc3)C4)n(C(=O)OC(C)(C)C)c2c1
InChIKey: BGFSCEOUOQETMV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.64, ALogP 5.55, HBA 6, HBD 1, PSA 86.63, QED 0.37
Compound (SMILES): Cc1ccc2cc(-c3ccc4c(c3)CC(NS(=O)(=O)c3ccccc3)C4)n(C(=O)OC(C)(C)C)c2c1
InChIKey: CIHVDXSUTNSSRH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.64, ALogP 5.85, HBA 5, HBD 1, PSA 77.4, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccc(O)cc21
InChIKey: KYJBKJMDJLPNHY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 504.61, ALogP 5.24, HBA 6, HBD 2, PSA 97.63, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)C[C@H](NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: ODJWHQQYADUVIQ-HSZRJFAPSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 488.61, ALogP 5.54, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: ODJWHQQYADUVIQ-QHCPKHFHSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.61, ALogP 5.54, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): O=S(=O)(NC1Cc2ccc(-c3cc4ccccc4[nH]3)cc2C1)c1ccccc1
InChIKey: JGPPKFSZHLHEKV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.49, ALogP 4.28, HBA 2, HBD 2, PSA 61.96, QED 0.55
Compound (SMILES): COC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: SHUFLHYMWNTOCX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.53, ALogP 4.37, HBA 5, HBD 1, PSA 77.4, QED 0.51
Compound (SMILES): CCOC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: NIMFRIUMYBJXEB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.56, ALogP 4.76, HBA 5, HBD 1, PSA 77.4, QED 0.47
Compound (SMILES): CC(C)CCOC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: QFWUXCWSEPJDMD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 502.64, ALogP 5.78, HBA 5, HBD 1, PSA 77.4, QED 0.35
Compound (SMILES): CC(C)(C)COC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: UTZBOEHRXWUQDC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 502.64, ALogP 5.78, HBA 5, HBD 1, PSA 77.4, QED 0.38
Compound (SMILES): CCCCC(C)COC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: NPYFWOGKIKIDOE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.69, ALogP 6.57, HBA 5, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): O=S(=O)(NC1Cc2ccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)cc2C1)c1ccccc1
InChIKey: ONHJIXSTAYJGBY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.66, ALogP 4.99, HBA 5, HBD 1, PSA 85.24, QED 0.34
Compound (SMILES): O=C(CC1CC1)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: OCLUGKDGDSHUTF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 470.59, ALogP 5.19, HBA 4, HBD 1, PSA 68.17, QED 0.42
Compound (SMILES): O=C(C1CCCC1)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: GOFKZQPHWQEKAE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.62, ALogP 5.58, HBA 4, HBD 1, PSA 68.17, QED 0.4
Compound (SMILES): CCCCCC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: QFAYFGIEPQGOAP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.64, ALogP 5.97, HBA 4, HBD 1, PSA 68.17, QED 0.31
Compound (SMILES): CC(C)(C)CC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: HMFYVUXCNMFRMS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.64, ALogP 5.83, HBA 4, HBD 1, PSA 68.17, QED 0.39
Compound (SMILES): Cn1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: VCOMAOSFHGZPHP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.52, ALogP 4.29, HBA 3, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)Cn1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: ANROTCZUIDKWLG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.64, ALogP 5.1, HBA 5, HBD 1, PSA 77.4, QED 0.37
Compound (SMILES): O=S(=O)(NC1Cc2ccc(-c3cc4ccccc4n3CCCOCc3ccccc3)cc2C1)c1ccccc1
InChIKey: GKDJMWJPRTXIOW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.7, ALogP 6.36, HBA 4, HBD 1, PSA 60.33, QED 0.21
Compound (SMILES): O=S(=O)(NC1Cc2ccc(-c3cc4ccccc4n3Cc3ccccc3)cc2C1)c1ccccc1
InChIKey: XIZDVLOROQMCPV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.62, ALogP 5.8, HBA 3, HBD 1, PSA 51.1, QED 0.34
Compound (SMILES): COc1ccc(Cn2c(-c3ccc4c(c3)CC(NS(=O)(=O)c3ccccc3)C4)cc3ccccc32)cc1
InChIKey: BVCXHWCCPVRXFJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.64, ALogP 5.81, HBA 4, HBD 1, PSA 60.33, QED 0.3
Compound (SMILES): O=S(=O)(NC1Cc2ccc(-c3cc4ccccc4n3CCc3ccccc3)cc2C1)c1ccccc1
InChIKey: HFJFDLQVZPHGMA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.64, ALogP 6, HBA 3, HBD 1, PSA 51.1, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccc(Cl)cc2)C3)cc2ccccc21
InChIKey: KEXOTJQYORSDJN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 523.05, ALogP 6.19, HBA 5, HBD 1, PSA 77.4, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccc(F)cc2)C3)cc2ccccc21
InChIKey: XXFZWQNDUDEIOH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 506.6, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.39
Compound (SMILES): CCc1ccc(S(=O)(=O)NC2Cc3ccc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)cc3C2)cc1
InChIKey: ILNYYRYYUAWVSN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 516.66, ALogP 6.1, HBA 5, HBD 1, PSA 77.4, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2Cc3ccc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)cc3C2)cc1
InChIKey: SSQVZKYSPZQBIV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 502.64, ALogP 5.85, HBA 5, HBD 1, PSA 77.4, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C3)cc2ccccc21
InChIKey: IEFIRZRIIIGNIE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 556.61, ALogP 6.56, HBA 5, HBD 1, PSA 77.4, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2cccc(Cl)c2)C3)cc2ccccc21
InChIKey: KNAFZUYKGSZIFR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 523.05, ALogP 6.19, HBA 5, HBD 1, PSA 77.4, QED 0.35
Compound (SMILES): Cc1cccc(S(=O)(=O)NC2Cc3ccc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)cc3C2)c1
InChIKey: RUUQQFYQVWJFKU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 502.64, ALogP 5.85, HBA 5, HBD 1, PSA 77.4, QED 0.38
Compound (SMILES): COc1cccc(S(=O)(=O)NC2Cc3ccc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)cc3C2)c1
InChIKey: CDXKPTNMOFCZKM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 518.64, ALogP 5.55, HBA 6, HBD 1, PSA 86.63, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2cccc(C#N)c2)C3)cc2ccccc21
InChIKey: BHWGWWTXKOFQPA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 513.62, ALogP 5.41, HBA 6, HBD 1, PSA 101.19, QED 0.39
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NC1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1
InChIKey: KPFCKXIWPWIOAM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 546.65, ALogP 5.32, HBA 7, HBD 1, PSA 103.7, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2C(=O)O)C3)cc2ccccc21
InChIKey: GAIAHCFLZIBWBP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 532.62, ALogP 5.24, HBA 6, HBD 2, PSA 114.7, QED 0.36