lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1nc2cnccn2c1Nc1ccc2c(c1)CC/C2=N\O
InChIKey: UTJFUQWAZGYUSZ-HYARGMPZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.37, ALogP 2.77, HBA 8, HBD 2, PSA 101.11, QED 0.43
Compound (SMILES): O/N=C1/CCc2cc(Nc3c(-c4ccccc4)nc4cnccn34)ccc21
InChIKey: FDPUNLKAIPTKCQ-BWAHOGKJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 355.4, ALogP 4.26, HBA 6, HBD 2, PSA 74.81, QED 0.43
Compound (SMILES): O/N=C1/CCc2cc(Nc3c(-c4cccnc4)nc4cnccn34)ccc21
InChIKey: KJJFOPOTOWMDHN-UQQQWYQISA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 356.39, ALogP 3.66, HBA 7, HBD 2, PSA 87.7, QED 0.43
Compound (SMILES): O/N=C1/CCc2cc(Nc3c(-c4ccco4)nc4cnccn34)ccc21
InChIKey: LZPSLZSVBUUWRV-HAHDFKILSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.36, ALogP 3.86, HBA 7, HBD 2, PSA 87.95, QED 0.43
Compound (SMILES): CCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: PTMZDVIBDZFFRW-JCMHNJIXSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.43, ALogP 4.34, HBA 7, HBD 2, PSA 83.81, QED 0.41
Compound (SMILES): CN(C)C(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: KQAVXLJLCOYDRL-JCMHNJIXSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.45, ALogP 3.87, HBA 6, HBD 2, PSA 77.82, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: OTAZXBMUBQGRTC-UQQQWYQISA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 409.52, ALogP 3.46, HBA 7, HBD 3, PSA 89.85, QED 0.43
Compound (SMILES): O/N=C1/CCc2cc(Nc3csc4cnccc34)ccc21
InChIKey: PDNSFVIFLKDFNW-RGEXLXHISA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 295.37, ALogP 4.16, HBA 5, HBD 2, PSA 57.51, QED 0.55
Compound (SMILES): O/N=C1/CCc2cc(Nc3c(-c4ccccc4)sc4cnccc34)ccc21
InChIKey: UBWMJAQWDSWJJT-PLRJNAJWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.47, ALogP 5.83, HBA 5, HBD 2, PSA 57.51, QED 0.35
Compound (SMILES): O/N=C1/CCc2cc(Nc3c(-c4cccnc4)sc4cnccc34)ccc21
InChIKey: SAEHKXIWYZQNCR-BWAHOGKJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.45, ALogP 5.23, HBA 6, HBD 2, PSA 70.4, QED 0.38
Compound (SMILES): CCCC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: WGSDNUGDMNQTLN-KQWNVCNZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 365.46, ALogP 5.15, HBA 6, HBD 2, PSA 74.58, QED 0.37
Compound (SMILES): CN(C)C(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N\O
InChIKey: PYOAVEUCOHLARR-PXLXIMEGSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.38, ALogP 3.4, HBA 6, HBD 2, PSA 90.96, QED 0.56
Compound (SMILES): CN(C)CCNC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N\O
InChIKey: PVDQHLYZQBCVLS-KOEQRZSOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.45, ALogP 2.99, HBA 7, HBD 3, PSA 102.99, QED 0.44
Compound (SMILES): Cc1ccc(-c2oc3cnccc3c2Nc2ccc3c(c2)CC/C3=N\O)cc1
InChIKey: KBEBEVPIQHOIGX-LHLOQNFPSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.42, ALogP 5.67, HBA 5, HBD 2, PSA 70.65, QED 0.36
Compound (SMILES): O/N=C1\CCc2cc(Nc3c(-c4ccccn4)oc4cnccc34)ccc21
InChIKey: HTGXCMNBZHZPSF-KOEQRZSOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 356.38, ALogP 4.76, HBA 6, HBD 2, PSA 83.54, QED 0.41
Compound (SMILES): O/N=C1/CCc2cc(Nc3c(-c4cccnc4)oc4cnccc34)ccc21
InChIKey: JPAJXZKZKLHUQE-BWAHOGKJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 356.38, ALogP 4.76, HBA 6, HBD 2, PSA 83.54, QED 0.41
Compound (SMILES): Cc1cc(-c2oc3cnccc3c2Nc2ccc3c(c2)CC/C3=N\O)no1
InChIKey: MZKDXQUIMHDHKF-XQNSMLJCSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 360.37, ALogP 4.66, HBA 7, HBD 2, PSA 96.68, QED 0.41
Compound (SMILES): O/N=C1\CCc2cc(Nc3c(-c4ncccn4)oc4cnccc34)ccc21
InChIKey: LURMQHFSSZDCGM-PCLIKHOPSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 357.37, ALogP 4.15, HBA 7, HBD 2, PSA 96.43, QED 0.42
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(F)(CC(F)(C4)C2)C3)CC1
InChIKey: LRLXBDNGOOHPQK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 355.43, ALogP 2.45, HBA 2, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)CC1
InChIKey: COTFKQGDXBVKAL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.42, ALogP 2.54, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2CC3(C)CCC2CC3)CC1
InChIKey: BYWPBSZISRTPII-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 307.44, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2C3CCC2CC3)CC1
InChIKey: MNHSFDMUIPFLLZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 279.38, ALogP 1.49, HBA 2, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2CCCCC2)CC1
InChIKey: GCAZYKYHOMQSFM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 267.37, ALogP 1.63, HBA 2, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1
InChIKey: LTDFSPICBQXVRT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 281.4, ALogP 2.02, HBA 2, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2CCC(C(C)(C)C)CC2)CC1
InChIKey: CBNYJAMKRPHORH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 323.48, ALogP 2.9, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2CCC(C)(C)CC2)CC1
InChIKey: UDPVDDGIONATCV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.43, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2CCC(F)(F)CC2)CC1
InChIKey: XLWBNCVIWYHDDZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 303.35, ALogP 1.87, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: WGDIJYGQSIUZOV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.32, ALogP 2.84, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: MJUXDVUGMMTXGZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.32, ALogP 2.84, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: UAKAZEQUWPXSOS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 345.32, ALogP 2.72, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: DBPGHZGPUBWOQS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 355.5, ALogP 1.68, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: UWPLTDHTKJMSCU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 365.38, ALogP 2.25, HBA 3, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2cccnc2)CC1
InChIKey: VZQKXLOSWIHURY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 408.38, ALogP 3.41, HBA 4, HBD 2, PSA 83.56, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)NC1CCN(C(=O)c2ccccn2)CC1
InChIKey: YIUXZLIIOQLHCN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 330.43, ALogP 2.32, HBA 3, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: UWYCQAWAVUDULH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 393.43, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BFHZANLWUWANDR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 409.43, ALogP 2.91, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: VGSQNAQYXKTCLP-IGQOVBAYSA-N
Target: Sucrase-isomaltase (SINGLE PROTEIN), Mus musculus
UniProt: B5THE3
Assay: Inhibition of sucrase in mouse intestinal input by glucose release assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: FTSCEGKYKXESFF-BYNSBNAKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YMYODBBUEFCWGO-LXTVHRRPSA-N
Target: Sucrase-isomaltase (SINGLE PROTEIN), Mus musculus
UniProt: B5THE3
Assay: Inhibition of sucrase in mouse intestinal input by glucose release assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.42, ALogP -0.27, HBA 6, HBD 4, PSA 93.39, QED 0.42
Compound (SMILES): CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: LLUQYJRYJAPGMA-QKPAOTATSA-N
Target: Sucrase-isomaltase (SINGLE PROTEIN), Mus musculus
UniProt: B5THE3
Assay: Inhibition of sucrase in mouse intestinal input by glucose release assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.44, ALogP 0.12, HBA 6, HBD 4, PSA 93.39, QED 0.4
Compound (SMILES): CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RCXJPSZNTHETPE-YYIAUSFCSA-N
Target: Sucrase-isomaltase (SINGLE PROTEIN), Mus musculus
UniProt: B5THE3
Assay: Inhibition of sucrase in mouse intestinal input by glucose release assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.47, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: QKGFRVNZERLSSG-XMTFNYHQSA-N
Target: Sucrase-isomaltase (SINGLE PROTEIN), Mus musculus
UniProt: B5THE3
Assay: Inhibition of sucrase in mouse intestinal input by glucose release assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.5, ALogP 0.9, HBA 6, HBD 4, PSA 93.39, QED 0.37
Compound (SMILES): CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZDHLSZPFRBINKG-FCGDIQPGSA-N
Target: Sucrase-isomaltase (SINGLE PROTEIN), Mus musculus
UniProt: B5THE3
Assay: Inhibition of sucrase in mouse intestinal input by glucose release assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.52, ALogP 1.29, HBA 6, HBD 4, PSA 93.39, QED 0.35
Compound (SMILES): CCCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SXPLUAKSZJTQBC-IYWMVGAKSA-N
Target: Sucrase-isomaltase (SINGLE PROTEIN), Mus musculus
UniProt: B5THE3
Assay: Inhibition of sucrase in mouse intestinal input by glucose release assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.55, ALogP 1.68, HBA 6, HBD 4, PSA 93.39, QED 0.33
Compound (SMILES): CCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: YMYODBBUEFCWGO-BYNSBNAKSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.42, ALogP -0.27, HBA 6, HBD 4, PSA 93.39, QED 0.42
Compound (SMILES): CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: LLUQYJRYJAPGMA-CAOSSQGBSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 319.44, ALogP 0.12, HBA 6, HBD 4, PSA 93.39, QED 0.4
Compound (SMILES): CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: RCXJPSZNTHETPE-MWDXBVQZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 333.47, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: QKGFRVNZERLSSG-WNRNVDISSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.5, ALogP 0.9, HBA 6, HBD 4, PSA 93.39, QED 0.37
Compound (SMILES): CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: ZDHLSZPFRBINKG-INDMIFKZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.52, ALogP 1.29, HBA 6, HBD 4, PSA 93.39, QED 0.35
Compound (SMILES): CCCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: SXPLUAKSZJTQBC-VNTMZGSJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 375.55, ALogP 1.68, HBA 6, HBD 4, PSA 93.39, QED 0.33
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)n(O)c1=O
InChIKey: RZDOVUKLYABCAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.44, ALogP 3.14, HBA 6, HBD 1, PSA 73.46, QED 0.64
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: IPRNYYLOHLEESV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 398.43, ALogP 3.27, HBA 6, HBD 1, PSA 73.46, QED 0.62
Compound (SMILES): CC(C)c1c(Cc2ccc(F)cc2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: YEFYEFPAELHZFR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 416.42, ALogP 3.41, HBA 6, HBD 1, PSA 73.46, QED 0.6
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)n(O)c1=O
InChIKey: SJUZNBIKMRHZMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 318.37, ALogP 1.96, HBA 6, HBD 1, PSA 73.46, QED 0.83
Compound (SMILES): CCOCn1c(Cc2ccc(F)cc2)c(C(C)C)c(=O)n(O)c1=O
InChIKey: RQKFSLIATQHRSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 336.36, ALogP 2.09, HBA 6, HBD 1, PSA 73.46, QED 0.82
Compound (SMILES): CCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIKey: HKKLAYUXWSNEDC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 3.13, HBA 7, HBD 3, PSA 104.96, QED 0.47
Compound (SMILES): CCCCCNc1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIKey: JHCGVVUQBKIVMM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.47, ALogP 3.15, HBA 7, HBD 2, PSA 96.17, QED 0.52
Compound (SMILES): CCCCCNc1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIKey: BRGWSTUMLRJXAJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 3.26, HBA 7, HBD 3, PSA 104.96, QED 0.51
Compound (SMILES): CCCCCNc1nc(N(C)Cc2ccco2)c2ncn(CC(=O)O)c2n1
InChIKey: BZGYKXPDINZMSN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.43, ALogP 2.74, HBA 8, HBD 2, PSA 109.31, QED 0.52
Compound (SMILES): CCCCCNc1nc(NC2CCCC2)c2ncn(CC(=O)O)c2n1
InChIKey: FWIWGFXQFAOMSC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.44, ALogP 2.87, HBA 7, HBD 3, PSA 104.96, QED 0.6
Compound (SMILES): CCCCCNc1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1
InChIKey: XNVAKTRDLDBLKW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.46, ALogP 3.26, HBA 7, HBD 3, PSA 104.96, QED 0.59
Compound (SMILES): CCCCCNc1nc(N(C)CC)c2ncn(CC(=O)O)c2n1
InChIKey: HCVZDCXXDOXURI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.4, ALogP 1.97, HBA 7, HBD 2, PSA 96.17, QED 0.68
Compound (SMILES): CCCCCNc1nc(NC(C)C)c2ncn(CC(=O)O)c2n1
InChIKey: HITTVEUIISTFNR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.4, ALogP 2.33, HBA 7, HBD 3, PSA 104.96, QED 0.61
Compound (SMILES): C=CCNc1nc(NCCCCC)nc2c1ncn2CC(=O)O
InChIKey: BWPMOIZYNAGRGQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.38, ALogP 2.11, HBA 7, HBD 3, PSA 104.96, QED 0.45
Compound (SMILES): CCCCCNc1nc(NCC(C)C)c2ncn(CC(=O)O)c2n1
InChIKey: CKVZSXQCVRUYBG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 2.58, HBA 7, HBD 3, PSA 104.96, QED 0.57
Compound (SMILES): CCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1
InChIKey: FHOMXVWDYJATKZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 2.75, HBA 7, HBD 2, PSA 96.17, QED 0.6
Compound (SMILES): CCCCCNc1nc(N(C)CCC(C)C)c2ncn(CC(=O)O)c2n1
InChIKey: QEMSVPJFSMMHSS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.48, ALogP 3, HBA 7, HBD 2, PSA 96.17, QED 0.59
Compound (SMILES): CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIKey: QUJSGIKJRRYNMO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 1.35, HBA 8, HBD 2, PSA 105.4, QED 0.69
Compound (SMILES): CCCCCNc1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1
InChIKey: ZHBCHDYGYPMLMO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.4, ALogP 3.21, HBA 9, HBD 2, PSA 145.3, QED 0.3
Compound (SMILES): CCCCCNc1nc(Oc2ccc([N+](=O)[O-])cc2)c2ncn(CC(=O)O)c2n1
InChIKey: ZSBCBYSRHKWZDZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.4, ALogP 3.21, HBA 9, HBD 2, PSA 145.3, QED 0.3
Compound (SMILES): O=C(O)Cn1cnc2c(NCc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: LOBNVRXRNCKXMN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.58, ALogP 5.18, HBA 7, HBD 3, PSA 104.96, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: UIBJQACCYHRCLF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.6, ALogP 5.21, HBA 7, HBD 2, PSA 96.17, QED 0.34
Compound (SMILES): O=C(O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: PHWLWAYICOGHJY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 = 83600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 474.54, ALogP 5.45, HBA 7, HBD 3, PSA 104.96, QED 0.31
Compound (SMILES): O=C(O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: AYYSCPOKTGEQMR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 = 74400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 460.54, ALogP 4.78, HBA 8, HBD 3, PSA 118.1, QED 0.33
Compound (SMILES): CN(Cc1ccco1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: ONSFKZUMGLNJOY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.57, ALogP 4.8, HBA 8, HBD 2, PSA 109.31, QED 0.36
Compound (SMILES): O=C(O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: QVVCDJZVDWVKIV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 = 57400 nM (pChEMBL 4.239999771118164)
Descriptors: MW 448.57, ALogP 4.93, HBA 7, HBD 3, PSA 104.96, QED 0.45
Compound (SMILES): O=C(O)Cn1cnc2c(NC3CCCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: LQJAEXMMAYNAEA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.6, ALogP 5.32, HBA 7, HBD 3, PSA 104.96, QED 0.42
Compound (SMILES): CCCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: ROKYJXWOEIUZJK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.53, ALogP 4.39, HBA 7, HBD 3, PSA 104.96, QED 0.47
Compound (SMILES): C=CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: VSOCCHDVYMJHFW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.52, ALogP 4.17, HBA 7, HBD 3, PSA 104.96, QED 0.45
Compound (SMILES): CC(C)CNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: BVLKXGHXDPHLOX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 436.56, ALogP 4.64, HBA 7, HBD 3, PSA 104.96, QED 0.45
Compound (SMILES): CC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: AHDIPWZACXRIMB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 450.59, ALogP 5.03, HBA 7, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): CCCCCCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIKey: CTXRAYVQZYKJGD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.61, ALogP 5.56, HBA 7, HBD 3, PSA 104.96, QED 0.3
Compound (SMILES): O=C(O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: YMCARKMAVVWSAM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.54, ALogP 3.41, HBA 8, HBD 2, PSA 105.4, QED 0.56
Compound (SMILES): O=C(O)Cn1cnc2c(Oc3cccc([N+](=O)[O-])c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: QGRVKPWIIXOXKU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.53, ALogP 5.27, HBA 9, HBD 2, PSA 145.3, QED 0.23
Compound (SMILES): O=C(O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: VPBXSGJXHXOQAQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 = 79700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 502.53, ALogP 5.27, HBA 9, HBD 2, PSA 145.3, QED 0.23
Compound (SMILES): O=C(O)Cn1cnc2c(Oc3cccc(Br)c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: OPWNDQJPANBNFR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.43, ALogP 6.13, HBA 7, HBD 2, PSA 102.16, QED 0.28
Compound (SMILES): O=C(O)Cn1cnc2c(Oc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: ZVACWKIJINCDIT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.52, ALogP 5.5, HBA 7, HBD 2, PSA 102.16, QED 0.35
Compound (SMILES): O=C(O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: LGNQSTMYRNTUKW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.48, ALogP 6.06, HBA 7, HBD 2, PSA 102.16, QED 0.16
Compound (SMILES): O=C(O)Cn1cnc2c(Oc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: YVMAGEAAZACORV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.53, ALogP 5.36, HBA 7, HBD 2, PSA 102.16, QED 0.37
Compound (SMILES): O=C(O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIKey: XLDAINVBUZANKA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.56, ALogP 4.82, HBA 7, HBD 3, PSA 122.03, QED 0.33
Compound (SMILES): O=C(O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIKey: SXACAXLFQKHMCA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.53, ALogP 3.05, HBA 8, HBD 2, PSA 122.47, QED 0.57
Compound (SMILES): CCCCC(=O)Nc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIKey: PGEYLKYCCKFDHZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.39, ALogP 0.88, HBA 8, HBD 2, PSA 122.47, QED 0.74
Compound (SMILES): O=C(O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)C3CCCCC3)nc21
InChIKey: YFCASXKFFIBHBP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 388.43, ALogP 1.27, HBA 8, HBD 2, PSA 122.47, QED 0.78
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIKey: GGUUMEFJAWJCJR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.56, ALogP 4.45, HBA 8, HBD 2, PSA 122.47, QED 0.42
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIKey: DIYKWUVKHLKLII-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.59, ALogP 4.48, HBA 8, HBD 1, PSA 113.68, QED 0.42
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIKey: NKBCPSNZLLNTOP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 4.59, HBA 8, HBD 2, PSA 122.47, QED 0.45
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIKey: HXHOJTFYGRJJLZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.52, ALogP 2.68, HBA 9, HBD 1, PSA 122.91, QED 0.61
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2cccc([N+](=O)[O-])c2)c2ncn(CC(=O)O)c2n1
InChIKey: PSBJWYASPICBBO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.51, ALogP 4.54, HBA 10, HBD 1, PSA 162.81, QED 0.24
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2ccc([N+](=O)[O-])cc2)c2ncn(CC(=O)O)c2n1
InChIKey: QBXXSFDNFHILBB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.51, ALogP 4.54, HBA 10, HBD 1, PSA 162.81, QED 0.24
Compound (SMILES): CCCCCN(C(=O)OC(C)(C)C)c1nc(NC2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIKey: JWHPGHCMFVLRJF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.55, ALogP 3.43, HBA 9, HBD 2, PSA 131.7, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIKey: JMZQDYCCJURDOX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse Stat3 DNA binding activity by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.66, ALogP 4.74, HBA 9, HBD 1, PSA 122.91, QED 0.44
Compound (SMILES): CCCCc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIKey: RNLDQNXXXBUINJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 363.46, ALogP 4.96, HBA 3, HBD 1, PSA 53.68, QED 0.64
Compound (SMILES): CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIKey: ZLCISYJAVWZCIK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 379.46, ALogP 4.8, HBA 4, HBD 1, PSA 62.91, QED 0.57
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)cc2)C1
InChIKey: HYYWPUUKZDQUNM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 4300 nM (pChEMBL 5.367000102996826)
Descriptors: MW 397.47, ALogP 5.21, HBA 3, HBD 1, PSA 53.68, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)cc2)C1
InChIKey: HGHYQVXLKNDCDC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.5, ALogP 5.66, HBA 3, HBD 1, PSA 53.68, QED 0.61
Compound (SMILES): CC(C)Cc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIKey: SKIYSJMDYYSHLN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.46, ALogP 4.81, HBA 3, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(CCc5ccccc5)ccc4o3)cc2)C1
InChIKey: XYPTYXXFJCJHBW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.5, ALogP 5.4, HBA 3, HBD 1, PSA 53.68, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(-c5cccnc5)ccc4o3)cc2)C1
InChIKey: ZJMZEWHLHVCIQJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 384.44, ALogP 4.68, HBA 4, HBD 1, PSA 66.57, QED 0.54
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Oc5ccccc5)ccc4o3)cc2)C1
InChIKey: ATEZIISWEVJKMP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 399.45, ALogP 5.41, HBA 4, HBD 1, PSA 62.91, QED 0.47
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(N5CCCCC5)ccc4o3)cc2)C1
InChIKey: QTTFXOIJPBIYRF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 390.48, ALogP 4.61, HBA 4, HBD 1, PSA 56.92, QED 0.69
Compound (SMILES): CCCCOc1ccc2cc(-c3ccc(CN4CC(C(=O)O)C4)cc3)oc2c1
InChIKey: YYGOOFBZBZGBKL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.46, ALogP 4.8, HBA 4, HBD 1, PSA 62.91, QED 0.57
Compound (SMILES): CCCCOc1ccc2oc(-c3ncc(CN4CC(C(=O)O)C4)s3)cc2c1
InChIKey: LHCOLDKKHIYDRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 386.47, ALogP 4.25, HBA 6, HBD 1, PSA 75.8, QED 0.58
Compound (SMILES): CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3OC)cc2c1
InChIKey: BFJBNYIYUUPKMY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 409.48, ALogP 4.8, HBA 5, HBD 1, PSA 72.14, QED 0.51
Compound (SMILES): CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3Cl)cc2c1
InChIKey: KAEUWGJEROCSNU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.9, ALogP 5.45, HBA 4, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)nc2)C1
InChIKey: UUONBZVZZSPSJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 390.48, ALogP 5.06, HBA 4, HBD 1, PSA 66.57, QED 0.66
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)cc2F)C1
InChIKey: JJMVINKJGKZWGA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 415.46, ALogP 5.35, HBA 3, HBD 1, PSA 53.68, QED 0.46
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
InChIKey: SQBGXZIKFRKWJQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 415.46, ALogP 5.35, HBA 3, HBD 1, PSA 53.68, QED 0.46
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)c(F)c2)C1
InChIKey: QLDYLMILANVJHQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 407.49, ALogP 5.8, HBA 3, HBD 1, PSA 53.68, QED 0.58
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(OCC5CCCC5)ccc4o3)c(F)c2)C1
InChIKey: FRFMAYDLFUKCGC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 423.48, ALogP 5.32, HBA 4, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(OCC5CC5)ccc4o3)c(F)c2)C1
InChIKey: BYFKPGCGGJYLMW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.43, ALogP 4.54, HBA 4, HBD 1, PSA 62.91, QED 0.64
Compound (SMILES): C#CCNC(=O)CNc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1
InChIKey: OBTDWDIYUNCNGX-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonist activity at human FSHR receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.64, ALogP 3.35, HBA 8, HBD 4, PSA 122.03, QED 0.23
Compound (SMILES): O=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCC(c3c[nH]c4ccccc34)CC1)CCCC2
InChIKey: ZWCDVHYLXFGFIT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 496.66, ALogP 5.15, HBA 5, HBD 1, PSA 63.03, QED 0.36
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2n(c(=O)n1CCCCN1CCC(c3c[nH]c4ccccc34)CC1)CCCC2
InChIKey: YEUJJVSBUDXJBP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 531.1, ALogP 5.81, HBA 5, HBD 1, PSA 63.03, QED 0.31