SCHEMBL20163577

SCHEMBL20163577

O=C(O)N(C/C=C/C(=O)N1CCOCC1)CCOc1ccc(I)cc1

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 5/20 0.49
NPC1 O15118 3/20 0.49
GAA P10253 1/20 0.41
USP2 O75604 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
HRH3 Q9Y5N1 2/20 0.39
POLB P06746 4/20 0.39
MAPK1 P28482 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
FKBP1A P62942 4/20 0.38
ALDH1A1 P00352 2/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38

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
SCHEMBL20163579 1.00 RAB9A (0.49) RAB9ANPC1GAAUSP2CYP1A2
SCHEMBL20163458 0.90 HRH3 (0.41) RAB9ANPC1HRH3SMN1; SMN2NPSR1
SCHEMBL20163454 0.90 HRH3 (0.41) RAB9ANPC1HRH3SMN1; SMN2NPSR1
SCHEMBL20173471 0.86 RAB9A (0.47) RAB9ANPC1GAAUSP2CYP1A2
SCHEMBL20163344 0.86 RAB9A (0.37) RAB9ANPC1POLBMAPK1SMN1; SMN2
SCHEMBL20163347 0.86 RAB9A (0.37) RAB9ANPC1POLBMAPK1SMN1; SMN2
SCHEMBL20163383 0.79 PDE1A (0.41) SMN1; SMN2ALDH1A1MEN1KMT2A
SCHEMBL20163387 0.79 PDE1A (0.41) SMN1; SMN2ALDH1A1MEN1KMT2A
SCHEMBL20173470 0.77 HPGD (0.38) RAB9ANPC1HRH3SMN1; SMN2NPSR1
SCHEMBL18260870 0.77 PDE1A (0.42) HRH3POLBSMN1; SMN2ALDH1A1MEN1

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20200255415-A1 TETRASUBSTITUTED ALKENE COMPOUNDS AND THEIR USE FOR THE TREATMENT OF BREAST CANCER EISAI R&D MANAGEMENT CO., LTD. (JP) 2020-08-13 US disclosed
EP-3544974-A1 TETRASUBSTITUTED ALKENE COMPOUNDS AND THEIR USE FOR THE TREATMENT OF BREAST CANCER Eisai R&D Management Co., Ltd. (JP) 2019-10-02 EP disclosed
WO-2018098305-A1 TETRASUBSTITUTED ALKENE COMPOUNDS AND THEIR USE FOR THE TREATMENT OF BREAST CANCER EISAI R&D MANAGEMENT CO., LTD. (JP) 2018-05-31 WO disclosed
US-20180141913-A1 TETRASUBSTITUTED ALKENE COMPOUNDS AND THEIR USE EISAI R & D MANAGEMENT CO., LTD. (JP) 2018-05-24 US 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-20180141913-A1 TETRASUBSTITUTED ALKENE COMPOUNDS AND THEIR USE BRCA1, ESR2, ESR1 RAB9A 1518/4885NPC1 421/4885GAA 898/4885
US-20200255415-A1 TETRASUBSTITUTED ALKENE COMPOUNDS AND THEIR USE FOR THE TREATMENT OF BREAST CANCER BRCA1, ESR2, ESR1 RAB9A 1890/4885NPC1 555/4885GAA 1107/4885

“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.