lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccccc1OC(C)C1=NCCN1
InChIKey: LHYRGWVECGKEOM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 232.28, ALogP 1.66, HBA 4, HBD 1, PSA 50.69, QED 0.8
Compound (SMILES): CC(Oc1c(-c2ccccc2)cccc1-c1ccccc1)C1=NCCN1
InChIKey: YCFVUTASHGKCKL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 342.44, ALogP 4.79, HBA 3, HBD 1, PSA 33.62, QED 0.72
Compound (SMILES): COc1cc2nncc(-c3ccc(NCC(F)(F)F)nc3)c2cc1OC
InChIKey: UCJKDRQADVKUQZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 364.33, ALogP 3.68, HBA 6, HBD 1, PSA 69.16, QED 0.74
Compound (SMILES): COc1cc2nncc(-c3ccc(Cl)nc3)c2cc1OC
InChIKey: SAUMISPIBRDPMU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 301.73, ALogP 3.36, HBA 5, HBD 0, PSA 57.13, QED 0.69
Compound (SMILES): COc1cc2nncc(-c3cccnc3)c2cc1OC
InChIKey: BLMGWYVQBYZFKI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 267.29, ALogP 2.71, HBA 5, HBD 0, PSA 57.13, QED 0.73
Compound (SMILES): COc1cc2nncc(-c3ccc(C)nc3)c2cc1OC
InChIKey: UONJPSDTLULUQK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 281.31, ALogP 3.02, HBA 5, HBD 0, PSA 57.13, QED 0.74
Compound (SMILES): COc1cc2nncc(-c3ccc(C(F)(F)F)nc3)c2cc1OC
InChIKey: BDYGAQBBJHJESM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 335.29, ALogP 3.73, HBA 5, HBD 0, PSA 57.13, QED 0.73
Compound (SMILES): COc1cc2nncc(-c3ccc(C#N)nc3)c2cc1OC
InChIKey: WAVXJINHEOOJRZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 292.3, ALogP 2.58, HBA 6, HBD 0, PSA 80.92, QED 0.74
Compound (SMILES): COc1cc2nncc(-c3ccc(N)nc3)c2cc1OC
InChIKey: SAKMBAGLFFHZGR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 282.3, ALogP 2.29, HBA 6, HBD 1, PSA 83.15, QED 0.79
Compound (SMILES): COc1cc2nncc(-c3ccc(NC(C)C)nc3)c2cc1OC
InChIKey: BDUFZAPGERFYHL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 324.38, ALogP 3.53, HBA 6, HBD 1, PSA 69.16, QED 0.77
Compound (SMILES): COc1cc2nncc(-c3ccc(CC(C)C)nc3)c2cc1OC
InChIKey: YHJDTVLYMMETGW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 323.4, ALogP 3.91, HBA 5, HBD 0, PSA 57.13, QED 0.71
Compound (SMILES): COc1cc2nncc(-c3ccc(OC(C)C)nc3)c2cc1OC
InChIKey: QJDNAMXTQYYKNE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 325.37, ALogP 3.5, HBA 6, HBD 0, PSA 66.36, QED 0.72
Compound (SMILES): COc1cc2nncc(-c3ccc(N(C)C(C)C)nc3)c2cc1OC
InChIKey: SMECEYNWJHKOJR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 338.41, ALogP 3.55, HBA 6, HBD 0, PSA 60.37, QED 0.71
Compound (SMILES): COc1cc2nncc(-c3ccc(NCC(C)C)nc3)c2cc1OC
InChIKey: LTMJGZYFVKSSHK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 338.41, ALogP 3.78, HBA 6, HBD 1, PSA 69.16, QED 0.74
Compound (SMILES): COC[C@H](C)Nc1ccc(-c2cnnc3cc(OC)c(OC)cc23)cn1
InChIKey: NNJRTZLDRHCLOE-LBPRGKRZSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 354.41, ALogP 3.16, HBA 7, HBD 1, PSA 78.39, QED 0.7
Compound (SMILES): COc1cc2nncc(-c3ccc(NC4CC4)nc3)c2cc1OC
InChIKey: HZLNDSMTJBCSHU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 322.37, ALogP 3.28, HBA 6, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): COc1cc2nncc(-c3ccc(NC4CCC4)nc3)c2cc1OC
InChIKey: ZYYDVAISQSWNEJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 336.4, ALogP 3.67, HBA 6, HBD 1, PSA 69.16, QED 0.77
Compound (SMILES): COc1cc2nncc(-c3ccc(NC4CCCC4)nc3)c2cc1OC
InChIKey: JFIGHLWYDPLRGL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 350.42, ALogP 4.06, HBA 6, HBD 1, PSA 69.16, QED 0.75
Compound (SMILES): COc1cc2nncc(-c3ccc(NCC4CC4)nc3)c2cc1OC
InChIKey: UPRKNLAMELENOC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.4, ALogP 3.53, HBA 6, HBD 1, PSA 69.16, QED 0.74
Compound (SMILES): C=CCNc1ccc(-c2cnnc3cc(OC)c(OC)cc23)cn1
InChIKey: CTKZFHHDKNYWBY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 322.37, ALogP 3.31, HBA 6, HBD 1, PSA 69.16, QED 0.7
Compound (SMILES): COc1cc2nncc(-c3ccc(N4CCOCC4)nc3)c2cc1OC
InChIKey: QVRHZUODWALBDT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 352.39, ALogP 2.55, HBA 7, HBD 0, PSA 69.6, QED 0.71
Compound (SMILES): COc1cc2nncc(-c3ccc(N4CC(OC)C4)nc3)c2cc1OC
InChIKey: BLHQEMDKYWKCBU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 352.39, ALogP 2.54, HBA 7, HBD 0, PSA 69.6, QED 0.7
Compound (SMILES): CCOC1CCN(c2ccc(-c3cnnc4cc(OC)c(OC)cc34)cn2)CC1
InChIKey: YIMICONUAFCICU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.48, ALogP 3.71, HBA 7, HBD 0, PSA 69.6, QED 0.63
Compound (SMILES): COc1cc2nncc(-c3ccc(N4CCC(O)(c5ccccn5)CC4)nc3)c2cc1OC
InChIKey: FYQVWVJYXDHCCN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 443.51, ALogP 3.59, HBA 8, HBD 1, PSA 93.49, QED 0.5
Compound (SMILES): COc1cc2nncc(-c3ccc(NC(C)C)nc3C)c2cc1OC
InChIKey: SRWDZVGNJJXGHF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.41, ALogP 3.84, HBA 6, HBD 1, PSA 69.16, QED 0.76
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1OC
InChIKey: CDCZTLPFRMEYFM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.41, ALogP 3.84, HBA 6, HBD 1, PSA 69.16, QED 0.76
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(Cl)c3)c2cc1OC
InChIKey: UEIDWTBBDULSKI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 358.83, ALogP 4.18, HBA 6, HBD 1, PSA 69.16, QED 0.74
Compound (SMILES): CCc1cc(-c2cnnc3cc(OC)c(OC)cc23)cnc1NC(C)C
InChIKey: PNGQBTHQZFCYOQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 352.44, ALogP 4.09, HBA 6, HBD 1, PSA 69.16, QED 0.72
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(C4CC4)c3)c2cc1OC
InChIKey: YDTVWFQPUJGIKV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 364.45, ALogP 4.41, HBA 6, HBD 1, PSA 69.16, QED 0.7
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(C(F)F)c3)c2cc1OC
InChIKey: WDTIBQOAFVPYPJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 374.39, ALogP 4.47, HBA 6, HBD 1, PSA 69.16, QED 0.69
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(F)c3)c2cc1OC
InChIKey: CPEQDPJTYAYWHE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 342.37, ALogP 3.67, HBA 6, HBD 1, PSA 69.16, QED 0.76
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(C#N)c3)c2cc1OC
InChIKey: WCUTYWDGVXSBLU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 349.39, ALogP 3.4, HBA 7, HBD 1, PSA 92.95, QED 0.75
Compound (SMILES): C=Cc1cc(-c2cnnc3cc(OC)c(OC)cc23)cnc1NC(C)C
InChIKey: CZGZUWDZJBXCBD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.42, ALogP 4.17, HBA 6, HBD 1, PSA 69.16, QED 0.72
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(C(N)=O)c3)c2cc1OC
InChIKey: XALLDXOZKQWODC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 367.41, ALogP 2.63, HBA 7, HBD 2, PSA 112.25, QED 0.69
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(C(C)(C)O)c3)c2cc1OC
InChIKey: NKRSTRNFGCWDLJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 382.46, ALogP 3.76, HBA 7, HBD 2, PSA 89.39, QED 0.67
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(CO)c3)c2cc1OC
InChIKey: IBTJNNJVYVAUJI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.41, ALogP 3.02, HBA 7, HBD 2, PSA 89.39, QED 0.7
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccccn5)CC4)c(C)c3)c2cc1OC
InChIKey: FWHNWZGLIZUVGC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 457.53, ALogP 3.9, HBA 8, HBD 1, PSA 93.49, QED 0.48
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccccn5)CC4)c(Cl)c3)c2cc1OC
InChIKey: BIVVHVXXWPTGDU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 477.95, ALogP 4.25, HBA 8, HBD 1, PSA 93.49, QED 0.46
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(C5CC5)CC4)c(C)c3)c2cc1OC
InChIKey: KNRZYEZDOHOQNW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 420.51, ALogP 3.76, HBA 7, HBD 1, PSA 80.6, QED 0.67
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(C)(O)CC4)c(C)c3)c2cc1OC
InChIKey: MVFIHHBQESPKEN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 394.48, ALogP 3.37, HBA 7, HBD 1, PSA 80.6, QED 0.73
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(C(C)(C)O)CC4)c(C)c3)c2cc1OC
InChIKey: PPAWFHDEPAUENY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 422.53, ALogP 4, HBA 7, HBD 1, PSA 80.6, QED 0.67
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(C(C)(C)O)CC4)c(C(F)F)c3)c2cc1OC
InChIKey: UGTNVOXDGHBRAI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 458.51, ALogP 4.63, HBA 7, HBD 1, PSA 80.6, QED 0.58
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(C(C)(C)O)CC4)c(Cl)c3)c2cc1OC
InChIKey: PCWFEQXVITVWKK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 442.95, ALogP 4.35, HBA 7, HBD 1, PSA 80.6, QED 0.63
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(C(C)(C)O)CC4)c(C4CC4)c3)c2cc1OC
InChIKey: OSRQGWQKKMNHOY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 448.57, ALogP 4.57, HBA 7, HBD 1, PSA 80.6, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: KHAJTASUXODXRA-GCXHJFECSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 701.83, ALogP -0.21, HBA 8, HBD 10, PSA 253.65, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: AJLYIQIZHSFNCU-XFTNXAEASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 713.84, ALogP -0.78, HBA 7, HBD 11, PSA 269.3, QED 0.06
Compound (SMILES): Cc1ccccc1-c1cc(C(C)(C)C)cc(C(C)C)c1CO
InChIKey: RMUUYEKBFCANOW-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.45, ALogP 5.58, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2cccc(C(F)(F)F)c2)c1CO
InChIKey: GTBYBLWEOQHEDF-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.42, ALogP 6.29, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2cccc(C#N)c2)c1CO
InChIKey: XDIJLMUJOCIRMD-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.44, ALogP 5.14, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2ccccc2-c2ccccc2)c1CO
InChIKey: KOIVZIUIPZEGRY-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 358.53, ALogP 6.93, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(CC(C)C)nc2n1
InChIKey: LJBKAVRKVDTEQZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.81, ALogP 4.03, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2nc(CC(C)C)nc2n1
InChIKey: AFTQTSYBNHFUQR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.81, ALogP 4.03, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: TTZFQFGVFOBWBW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 287.75, ALogP 3.39, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CCc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: PXUFRJLLIVKKSB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 287.75, ALogP 3.39, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CCc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: XIKSNOVEDQVYJE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.31, ALogP 3.76, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CCc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIKey: CEZYGDRWJZTHFD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.36, ALogP 5.4, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(C)C)nc2n1
InChIKey: UDCUCDAZDCLIFY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 301.78, ALogP 3.95, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2nc(C(C)C)nc2n1
InChIKey: UATWPXJZVDEWQA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.78, ALogP 3.95, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(C)C)nc2n1
InChIKey: VYVPDPXTAPGXSK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.33, ALogP 4.32, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)C)nc2n1
InChIKey: WGKJHZFPPGJYME-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.38, ALogP 5.96, HBA 5, HBD 1, PSA 55.11, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(CC(C)C)nc2n1
InChIKey: BCLWOCAQCDGMFL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.36, ALogP 4.39, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(CC(C)C)nc2n1
InChIKey: FIYGYTLJYDFVIQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.41, ALogP 6.03, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(C)(C)C)nc2n1
InChIKey: NTDAVEUJPUHTMJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.36, ALogP 4.49, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(C)C)nc2n1
InChIKey: PMIPXQRJWZEGOT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.41, ALogP 6.13, HBA 5, HBD 1, PSA 55.11, QED 0.53
Compound (SMILES): CCC(C)c1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: NCIHCGHFAWJELZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.36, ALogP 4.71, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): CCC(C)c1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIKey: HTHSNFGCVGLANY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.41, ALogP 6.35, HBA 5, HBD 1, PSA 55.11, QED 0.5
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(C3CC3)nc2n1
InChIKey: OPZRICXNHGJKQL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.77, ALogP 3.71, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2nc(C3CC3)nc2n1
InChIKey: YIEMJPVAZNEAGQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.77, ALogP 3.71, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C3CC3)nc2n1
InChIKey: TZMPAXWVWBRVRY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.32, ALogP 4.07, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C3CC3)nc2n1
InChIKey: JFTBSVDVJGSVIE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.37, ALogP 5.71, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(CC3CC3)nc2n1
InChIKey: NMNLRVSASUKIQX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 313.79, ALogP 3.78, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2nc(CC3CC3)nc2n1
InChIKey: QDCUHJSKHOWERV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.78, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(CC3CC3)nc2n1
InChIKey: OLBJKCOZDXKROS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.34, ALogP 4.15, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(CC3CC3)nc2n1
InChIKey: PUOUAMGBSOEFPX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.4, ALogP 5.79, HBA 5, HBD 1, PSA 55.11, QED 0.55
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: RIOPTIZLYYUGNM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.73, ALogP 3.94, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: DKGWAWCOAREKIW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 323.73, ALogP 3.94, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.34, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): CCC(F)(F)c1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: BCARETJUTDWGMW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.76, ALogP 4.33, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): CCC(F)(F)c1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: RNZIVYPVHUJBNW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.76, ALogP 4.33, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): CCC(F)(F)c1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: DJWKVIKEQRMJEF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.31, ALogP 4.7, HBA 5, HBD 1, PSA 55.11, QED 0.68
Compound (SMILES): CCC(F)(F)c1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIKey: PYAJSQKAKKJIPC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.37, ALogP 6.34, HBA 5, HBD 1, PSA 55.11, QED 0.48
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: OFUZRRSLIRZBNG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.25, ALogP 4.21, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: PHPXBFMLYCJALY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.3, ALogP 5.85, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): COCc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: KFUQNOCLLLYIKY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 303.75, ALogP 2.98, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): COCc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: LVLKQNWZRWPJKX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 303.75, ALogP 2.98, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): COCc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: NHUWOBKIIGVJDB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 337.31, ALogP 3.34, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): COCc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIKey: MJTBJMPEEDJGDQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 395.36, ALogP 4.98, HBA 6, HBD 1, PSA 64.34, QED 0.62
Compound (SMILES): COCCc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: FNZOOPLCYCPKJW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.78, ALogP 3.02, HBA 6, HBD 1, PSA 64.34, QED 0.78
Compound (SMILES): COCCc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: CBNPKMPNAALYPK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.78, ALogP 3.02, HBA 6, HBD 1, PSA 64.34, QED 0.78
Compound (SMILES): COCCc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: SOPZKOWZBMIAIY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.33, ALogP 3.38, HBA 6, HBD 1, PSA 64.34, QED 0.76
Compound (SMILES): COCCc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIKey: IHPWSHXNCDWAMS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.38, ALogP 5.02, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): CSc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: SIGVMOCFUIQIML-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 305.79, ALogP 3.55, HBA 6, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): CSc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: CHEDHWFZUCIWTD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 305.79, ALogP 3.55, HBA 6, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): CSc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: KLMAQENUZGRGRE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 339.35, ALogP 3.92, HBA 6, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): CSc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIKey: HEVSPMAPHDLRAM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.4, ALogP 5.56, HBA 6, HBD 1, PSA 55.11, QED 0.46
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(S(C)(=O)=O)nc2n1
InChIKey: OIGUXYXQZYWTGH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 337.79, ALogP 2.23, HBA 7, HBD 1, PSA 89.25, QED 0.79
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2nc(S(C)(=O)=O)nc2n1
InChIKey: RAWFYVBZRZCBPQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.79, ALogP 2.23, HBA 7, HBD 1, PSA 89.25, QED 0.79
Compound (SMILES): O=C(O)C(Cc1cccc(F)c1)Oc1ccc(Cl)cc1
InChIKey: LJQZKSLYOTZDFL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.71, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)C(Cc1ccc(F)cc1)Oc1ccc(Cl)cc1
InChIKey: SMVSZIQBLBEBJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 294.71, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(F)cc1
InChIKey: IOHVDEGROLNPEM-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.26, ALogP 2.9, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1cccc(F)c1
InChIKey: XDSIRAXLOMQZKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 260.26, ALogP 2.9, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccccc1F
InChIKey: YKKMWJPRJQDGFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 260.26, ALogP 2.9, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1cccc(C(F)(F)F)c1
InChIKey: NNGOCJYFFSOKRY-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.27, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccccc1C(F)(F)F
InChIKey: JCMORGCVUQVSRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 310.27, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1F
InChIKey: ZEHZQOVONKPTFH-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.71, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)C(Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1F
InChIKey: YAQRTSUWRLFVKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.15, ALogP 4.21, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): O=C(O)[C@H](Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1F
InChIKey: YAQRTSUWRLFVKP-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.15, ALogP 4.21, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(Cl)c(F)c1
InChIKey: YBVUSESTVXQRGM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.71, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HFMTXPZDYAOPOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.72, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)C(Cc1ccccc1F)Oc1ccc(Cl)cc1
InChIKey: HVZUYEQXUQHOKT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 294.71, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)C(Cc1cccc(F)c1)Oc1ccc(Cl)cc1F
InChIKey: HVDJHNLZHYQTLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 312.7, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)C(Cc1cccc(F)c1)Oc1ccccc1C(F)(F)F
InChIKey: DWBVWSKNXQOVIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 328.26, ALogP 3.92, HBA 2, HBD 1, PSA 46.53, QED 0.85