lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: KDSMLBFWYPXGMX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 286.12, ALogP -2.32, HBA 5, HBD 4, PSA 146.93, QED 0.36
Compound (SMILES): CCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: DCXYDRCGDUSKLP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 300.14, ALogP -1.84, HBA 5, HBD 4, PSA 146.93, QED 0.37
Compound (SMILES): CCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: RBRGNVBEWHKUNL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 314.17, ALogP -1.44, HBA 5, HBD 4, PSA 146.93, QED 0.37
Compound (SMILES): CCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: JCMWHMYRNYPQAZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 328.2, ALogP -1.05, HBA 5, HBD 4, PSA 146.93, QED 0.37
Compound (SMILES): CCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: AFKPRRPXAKQUAV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 342.23, ALogP -0.66, HBA 5, HBD 4, PSA 146.93, QED 0.28
Compound (SMILES): CCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: JMMDOVQLBCYRNZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 356.25, ALogP -0.27, HBA 5, HBD 4, PSA 146.93, QED 0.27
Compound (SMILES): CCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: MVMLQQPRQODUEQ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.28, ALogP 0.12, HBA 5, HBD 4, PSA 146.93, QED 0.26
Compound (SMILES): CCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: AZKPHAACXOXPFR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.31, ALogP 0.51, HBA 5, HBD 4, PSA 146.93, QED 0.25
Compound (SMILES): CCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: ANVJZSKZYXLDSP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.33, ALogP 0.9, HBA 5, HBD 4, PSA 146.93, QED 0.23
Compound (SMILES): CCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: HGWZIIXYBMYRRK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.36, ALogP 1.29, HBA 5, HBD 4, PSA 146.93, QED 0.22
Compound (SMILES): CCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: HOUXFNOXORQGTG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 426.39, ALogP 1.68, HBA 5, HBD 4, PSA 146.93, QED 0.2
Compound (SMILES): CCCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: FVSSRPIVFWAJLK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 440.41, ALogP 2.07, HBA 5, HBD 4, PSA 146.93, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: CGWLEDSBGKYJGU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 454.44, ALogP 2.46, HBA 5, HBD 4, PSA 146.93, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: KQYWUYVPRGLCOM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 468.47, ALogP 2.85, HBA 5, HBD 4, PSA 146.93, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: BWBSGQBVVSKFMY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 482.5, ALogP 3.24, HBA 5, HBD 4, PSA 146.93, QED 0.14
Compound (SMILES): O=P([O-])(O)C(C[n+]1cc[nH]c1)P(=O)(O)O
InChIKey: URBRKJQDZXITHV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 256.09, ALogP -1.65, HBA 3, HBD 4, PSA 137.56, QED 0.38
Compound (SMILES): Cn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: NXRHFOZZMMRPLL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 270.12, ALogP -1.64, HBA 4, HBD 3, PSA 126.7, QED 0.44
Compound (SMILES): CCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: TVTQXNKRCUTKNG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 284.14, ALogP -1.16, HBA 4, HBD 3, PSA 126.7, QED 0.46
Compound (SMILES): CCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: ZHGCZVMLHXWWLN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 298.17, ALogP -0.76, HBA 4, HBD 3, PSA 126.7, QED 0.47
Compound (SMILES): CCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: VVBXAVASZFMBBV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.2, ALogP -0.37, HBA 4, HBD 3, PSA 126.7, QED 0.47
Compound (SMILES): CCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: RUZXYBGDXZFIGM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.23, ALogP 0.02, HBA 4, HBD 3, PSA 126.7, QED 0.35
Compound (SMILES): CCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: USPXAEGBBUYQCA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.25, ALogP 0.41, HBA 4, HBD 3, PSA 126.7, QED 0.34
Compound (SMILES): CCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: GQXQNORVSDKRHM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.28, ALogP 0.8, HBA 4, HBD 3, PSA 126.7, QED 0.32
Compound (SMILES): CCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: APSZDONPODFPJQ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.31, ALogP 1.19, HBA 4, HBD 3, PSA 126.7, QED 0.31
Compound (SMILES): CCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: YJYKOYSRAYSHJW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 382.33, ALogP 1.58, HBA 4, HBD 3, PSA 126.7, QED 0.29
Compound (SMILES): CCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: GYTSEUQBLYSXFG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.36, ALogP 1.97, HBA 4, HBD 3, PSA 126.7, QED 0.27
Compound (SMILES): CCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: XCPCYVWZTWYRNM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.39, ALogP 2.36, HBA 4, HBD 3, PSA 126.7, QED 0.25
Compound (SMILES): CCCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: LPGGFVFFIYFOME-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 424.42, ALogP 2.75, HBA 4, HBD 3, PSA 126.7, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: CUPZTHYYFPEPRZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 438.44, ALogP 3.14, HBA 4, HBD 3, PSA 126.7, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: VSVVUYXDOLISQX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.47, ALogP 3.53, HBA 4, HBD 3, PSA 126.7, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: VYLDLVZXAPQHHS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.5, ALogP 3.92, HBA 4, HBD 3, PSA 126.7, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(S(C)(=O)=O)nc1
InChIKey: QFSSAQYDZVUDBE-MAZHCROVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 cells assessed as potentiation of acetylcholine-induced response by FDSS Ca2+ assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.44, ALogP 2.47, HBA 4, HBD 1, PSA 76.13, QED 0.9
Compound (SMILES): CC(C)Oc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2ccccc2)cn1
InChIKey: WETYIEWNKAHLTJ-SQNIBIBYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 cells assessed as potentiation of acetylcholine-induced response by FDSS Ca2+ assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.42, ALogP 2.82, HBA 4, HBD 2, PSA 71.45, QED 0.81
Compound (SMILES): [2H]C([2H])(C)Oc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2ccccc2)cn1
InChIKey: IPNHOTIKZDNVEY-BAKMXASPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 cells assessed as potentiation of acetylcholine-induced response by FDSS Ca2+ assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.4, ALogP 2.43, HBA 4, HBD 2, PSA 71.45, QED 0.82
Compound (SMILES): O=C(N[C@@H](CO)c1ccc(OC2CCC2)nc1)[C@H]1C[C@@H]1c1ccc(F)cc1
InChIKey: FCMRWVBXSWDTIB-QYZOEREBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 cells assessed as potentiation of acetylcholine-induced response by FDSS Ca2+ assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.42, ALogP 3.11, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): COc1ccc([C@H](C)NC(=O)[C@H]2C[C@@H]2c2ccccc2)cn1
InChIKey: OVZADJRHVKKFJT-MAZHCROVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 cells assessed as potentiation of acetylcholine-induced response by FDSS Ca2+ assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 296.37, ALogP 3.07, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CC(C)Oc1ccc([C@H](C)NC(=O)[C@H]2C[C@@H]2c2ccccc2)cn1
InChIKey: QVZJEMLCBHTCAH-QGTPRVQTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 cells assessed as potentiation of acetylcholine-induced response by FDSS Ca2+ assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 324.42, ALogP 3.85, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(N3CCc4cc(C(F)(F)F)ccc4C3)c2C)CC1
InChIKey: HKIFMAJLMSGIOP-FCHUYYIVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cell membranes coexpressing Gal6 after 6 hrs by scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 601.59, ALogP 4.38, HBA 7, HBD 1, PSA 79.82, QED 0.51
Compound (SMILES): Cc1c(NC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)O2)nc(C2CCOCC2)nc1C(=O)N1CCC(N[C@H]2CCOC[C@H]2F)CC1
InChIKey: FFBYNQCXDQNNQT-GKQHHHCTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cell membranes coexpressing Gal6 after 6 hrs by scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 663.76, ALogP 5.74, HBA 8, HBD 2, PSA 97.84, QED 0.35
Compound (SMILES): CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(CF)nc(Nc3ccc(Cl)c(Cl)c3)c2C)CC1
InChIKey: DECZUBPHXAXNSH-VQTJNVASSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cell membranes coexpressing Gal6 after 6 hrs by scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 526.44, ALogP 4.3, HBA 7, HBD 2, PSA 88.61, QED 0.56
Compound (SMILES): Cc1cc(-c2nc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)c(C)c(C(=O)N3CCC(N[C@@H]4CCOC[C@@H]4F)CC3)n2)no1
InChIKey: CSTRIVMEIYPLGJ-ASUDMDKOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 expressed in CHO cell membranes coexpressing Gal6 after 6 hrs by scintillation counting analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 660.71, ALogP 5.81, HBA 9, HBD 2, PSA 114.64, QED 0.29
Compound (SMILES): O=C(c1nnc[nH]1)N1[C@@H]2CC[C@H]1C[C@H](c1nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c3[nH]ccc13)C2
InChIKey: LOQIPIKMODPFHY-OSYLJGHBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction in phosphorylated 4E-BP1Thr37/46 level after 90 mins by immunofluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 505.55, ALogP 3.33, HBA 8, HBD 3, PSA 149.43, QED 0.33
Compound (SMILES): O=C(c1nnc[nH]1)N1[C@@H]2CC[C@H]1C[C@H](c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ncc13)C2
InChIKey: XDWRYVRDKJOART-OWZKRDHZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction in phosphorylated 4E-BP1Thr37/46 level after 90 mins by immunofluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.57, ALogP 4, HBA 8, HBD 2, PSA 133.64, QED 0.36
Compound (SMILES): Cc1n[nH]c2c1c([C@@H]1C[C@H]3CC[C@@H](C1)N3C(=O)c1nnc[nH]1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIKey: BUOZDMLNVZSXNY-MZADTFQBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction in phosphorylated 4E-BP1Thr37/46 level after 90 mins by immunofluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.6, ALogP 4.31, HBA 8, HBD 2, PSA 133.64, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: PDNQCDOBFYYPIZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.6, ALogP 1.85, HBA 4, HBD 2, PSA 64.68, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)NCCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: YAXFMBJVTGRCNC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.63, ALogP 2.24, HBA 4, HBD 2, PSA 64.68, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: VZEDXJXJWSWRFK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6-mediated 7-methoxy-4(aminomethyl)-coumarine degradation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.61, ALogP 1.79, HBA 4, HBD 3, PSA 76.71, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: KUQQBQLDCWDXLR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.6, ALogP 2.21, HBA 5, HBD 2, PSA 73.91, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)NCCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: CLNSWSFDXSOPDM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.64, ALogP 2.18, HBA 4, HBD 3, PSA 76.71, QED 0.54
Compound (SMILES): CC(C)(C)S(=O)(=O)CCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NCYAZFIYFUZTPF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 439.67, ALogP 2.29, HBA 5, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CC(C)(C)CS(=O)(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: FGTOHMZFSXHWMX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.68, ALogP 1.65, HBA 5, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: WEMURJPABSANLY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6-mediated 7-methoxy-4(aminomethyl)-coumarine degradation
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.38, ALogP 2.65, HBA 4, HBD 3, PSA 76.71, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: KOKMRCHGGOOAKB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6-mediated 7-methoxy-4(aminomethyl)-coumarine degradation
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 429.39, ALogP 3.53, HBA 3, HBD 3, PSA 73.47, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: OVWZOKIZJAFDHH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6-mediated 7-methoxy-4(aminomethyl)-coumarine degradation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.39, ALogP 3.53, HBA 3, HBD 3, PSA 73.47, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCOC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: VJRFWUNVUAFEDP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6-mediated 7-methoxy-4(aminomethyl)-coumarine degradation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.36, ALogP 2.52, HBA 4, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: WGDQLOTYIWHCHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6-mediated 7-methoxy-4(aminomethyl)-coumarine degradation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.37, ALogP 3.14, HBA 3, HBD 3, PSA 73.47, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccncc1
InChIKey: VJMQKZDATXNVBK-OVCLIPMQSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 283.25, ALogP 0.62, HBA 6, HBD 1, PSA 107.32, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
InChIKey: LOHIETXPIOCMNG-UBRBOTQMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated betaAPP K670N/M671L mutant cleavage in HEK293 cells assessed as inhibition of amyloid beta40/42 production after 8 hrs by chemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.49
Compound (SMILES): CCNc1ccc2c(Cl)c(OC)oc(=O)c2c1
InChIKey: GDLMWUDQJCFHHG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated betaAPP K670N/M671L mutant cleavage in HEK293 cells assessed as inhibition of amyloid beta40/42 production after 8 hrs by chemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.69, ALogP 2.89, HBA 4, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): COc1oc(=O)c2cc(NCC(C)C)ccc2c1Cl
InChIKey: YHGRJIXWFPSSEO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated betaAPP K670N/M671L mutant cleavage in HEK293 cells assessed as inhibition of amyloid beta40/42 production after 8 hrs by chemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.74, ALogP 3.52, HBA 4, HBD 1, PSA 51.47, QED 0.93
Compound (SMILES): COc1oc(=O)c2cc(NCc3ccc([N+](=O)[O-])cc3)ccc2c1Cl
InChIKey: ULNCTAURFSREKN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated betaAPP K670N/M671L mutant cleavage in HEK293 cells assessed as inhibition of amyloid beta40/42 production after 8 hrs by chemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.75, ALogP 3.98, HBA 6, HBD 1, PSA 94.61, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: ZPKQAKFFLWOJGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.77, ALogP 6.79, HBA 4, HBD 1, PSA 68.29, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2cnc3ccccc3c2)c(F)c1)c1ccc(Cl)cc1Cl
InChIKey: ZTGVHNBZFLSODQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.32, ALogP 6.27, HBA 4, HBD 1, PSA 68.29, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(C(F)(F)F)cc1Cl
InChIKey: PVGMGRKQQQTCKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 547.77, ALogP 7.81, HBA 4, HBD 1, PSA 68.29, QED 0.28
Compound (SMILES): CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cnc2ccccc2c1
InChIKey: QHTHSQXFWCRPEY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 487.36, ALogP 6.34, HBA 5, HBD 1, PSA 85.36, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: HXAQNJVOIBPHCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.78, ALogP 7.39, HBA 3, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2ccc3ncccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: BZNKJBLTXSCEIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 514.22, ALogP 7.44, HBA 4, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cc(C(F)(F)F)c(Oc2cncc(Cl)c2)c(C(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIKey: PQZDPDLJIUSAGV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 565.71, ALogP 7.67, HBA 4, HBD 1, PSA 68.29, QED 0.32
Compound (SMILES): N#Cc1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: HYZYVEZIXMCICK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.17, ALogP 6.16, HBA 5, HBD 1, PSA 92.08, QED 0.46
Compound (SMILES): Cc1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: GVPOBQMDDUCYKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.18, ALogP 6.6, HBA 4, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): NC(=O)c1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: UOVZAVLNUTTZBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.18, ALogP 5.39, HBA 5, HBD 2, PSA 111.38, QED 0.47
Compound (SMILES): CC(=O)c1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: GIORSITYZQXFRS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 506.19, ALogP 6.49, HBA 5, HBD 1, PSA 85.36, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2cncc(Cl)c2)c(C(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIKey: GVNJSJWCBCKBBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.71, ALogP 6.65, HBA 4, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: GWGJULRGKVMITG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 454.72, ALogP 5.51, HBA 5, HBD 1, PSA 92.08, QED 0.55