SCHEMBL17845141

SCHEMBL17845141

O=C(Nc1cc(OCc2ccccc2)ccc1C#Cc1ccc(OCc2ccccc2)cc1)C(F)(F)F

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 1/20 0.53
PTPN6 P29350 1/20 0.53
PTPN11 Q06124 1/20 0.53
PDK1 Q15118 1/20 0.45
PDK2 Q15119 1/20 0.45
PDK3 Q15120 1/20 0.45
PDK4 Q16654 1/20 0.45
ACACB O00763 1/20 0.44
FFAR1 O14842 4/20 0.44
NPC1 O15118 3/20 0.44
RAB9A P51151 3/20 0.44
SMN1; SMN2 Q16637 3/20 0.44
CASP3 P42574 1/20 0.44
TAAR1 Q96RJ0 1/20 0.44
SENP7 Q9BQF6 1/20 0.44
LTA4H P09960 1/20 0.43
MAOB P27338 1/20 0.42
NR4A1 P22736 1/20 0.42
NR4A2 P43354 1/20 0.42
NR4A3 Q92570 1/20 0.42

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL17845092 0.80 PDK1 (0.49) PDK1PDK2PDK3PDK4NPC1
SCHEMBL19123715 0.80 PDK1 (0.52) PDK1PDK2PDK3PDK4NPC1
SCHEMBL4054181 0.79 PDK1 (0.50) PDK1PDK2PDK3PDK4NPC1
SCHEMBL3818042 0.77 LTA4H (0.65) PTPN1PTPN6PTPN11NPC1RAB9A
SCHEMBL8386235 0.75 SLC16A3 (0.44) PTPN11PDK1PDK2PDK3PDK4
SCHEMBL30789279 0.74 PKM (0.58) NPC1RAB9ASMN1; SMN2
SCHEMBL28528551 0.74 ALDH1A1 (0.58) PTPN11PDK1PDK2PDK3PDK4
SCHEMBL1173659 0.74 KDM4E (0.45) PTPN11PDK1PDK2PDK3PDK4
SCHEMBL12869586 0.74 KDM4E (0.45) PTPN11PDK1PDK2PDK3PDK4
SCHEMBL8156542 0.72 BRD4 (0.67) PDK1PDK2PDK3PDK4NPC1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 14 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-107406424-B Estrogen receptor modulators and uses thereof 豪夫迈·罗氏有限公司 2020-08-25 CN disclosed
EP-3233828-B1 ESTROGEN RECEPTOR MODULATORS AND USES THEREOF HOFFMANN LA ROCHE (CH) 2020-03-04 EP disclosed
EP-3233828-B1 ESTROGEN RECEPTOR MODULATORS AND USES THEREOF HOFFMANN LA ROCHE (CH) 2020-03-04 EP disclosed
US-9845291-B2 Estrogen receptor modulators and uses thereof GENENTECH, INC. (US) 2017-12-19 US disclosed
US-9845291-B2 Estrogen receptor modulators and uses thereof GENENTECH, INC. (US) 2017-12-19 US disclosed
US-9845291-B2 Estrogen receptor modulators and uses thereof GENENTECH, INC. (US) 2017-12-19 US disclosed
EP-3233828-A1 ESTROGEN RECEPTOR MODULATORS AND USES THEREOF F. Hoffmann-La Roche AG (CH) 2017-10-25 EP disclosed
US-20170197915-A9 ESTROGEN RECEPTOR MODULATORS AND USES THEREOF GENENTECH, INC. (US) 2017-07-13 US disclosed
US-20170197915-A9 ESTROGEN RECEPTOR MODULATORS AND USES THEREOF GENENTECH, INC. (US) 2017-07-13 US disclosed
US-20170197915-A9 ESTROGEN RECEPTOR MODULATORS AND USES THEREOF GENENTECH, INC. (US) 2017-07-13 US disclosed
US-20160304450-A1 ESTROGEN RECEPTOR MODULATORS AND USES THEREOF GENENTECH, INC. (US) 2016-10-20 US disclosed
US-20160304450-A1 ESTROGEN RECEPTOR MODULATORS AND USES THEREOF GENENTECH, INC. (US) 2016-10-20 US disclosed
US-20160304450-A1 ESTROGEN RECEPTOR MODULATORS AND USES THEREOF GENENTECH, INC. (US) 2016-10-20 US disclosed
WO-2016097071-A1 ESTROGEN RECEPTOR MODULATORS AND USES THEREOF F. HOFFMANN-LA ROCHE AG (CH) 2016-06-23 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20170197915-A9 ESTROGEN RECEPTOR MODULATORS AND USES THEREOF ESR2, ESR1, GPER1 PTPN1 1148/4885PTPN6 1058/4885PTPN11 646/4885
US-20160304450-A1 ESTROGEN RECEPTOR MODULATORS AND USES THEREOF ESR2, ESR1, GPER1 PTPN1 1148/4885PTPN6 1058/4885PTPN11 646/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.