SCHEMBL17797510

SCHEMBL17797510

COc1ccc(CNc2ccc3c(c2)CCN(C(=O)O)C3)cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TMPRSS2 O15393 1/20 0.53
▸ NPC1 O15118 2/20 0.51
▸ RAB9A P51151 2/20 0.51
▸ ABCB1 P08183 2/20 0.49
▸ HSD17B3 P37058 1/20 0.49
▸ ABCC1 P33527 1/20 0.49
▸ ESR1 P03372 1/20 0.49
▸ ESR2 Q92731 1/20 0.49
▸ FFAR1 O14842 1/20 0.49
▸ HPGD P15428 2/20 0.48
▸ SMN1; SMN2 Q16637 1/20 0.48
▸ TAAR1 Q96RJ0 1/20 0.48
▸ HIF1A Q16665 1/20 0.48
▸ MAPT P10636 3/20 0.48
▸ LMNA P02545 2/20 0.48
▸ KMT2A Q03164 1/20 0.48
▸ L3MBTL1 Q9Y468 1/20 0.47
▸ NAMPT P43490 1/20 0.47
▸ KDM4E B2RXH2 1/20 0.46
▸ ALDH1A1 P00352 1/20 0.46

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
SCHEMBL17797642 0.91 TMPRSS2 (0.53) TMPRSS2NPC1RAB9AABCB1HSD17B3
SCHEMBL17797522 0.86 ESR2 (0.56) TMPRSS2NPC1RAB9AABCB1ABCC1
SCHEMBL11295872 0.80 ESR1 (0.71) TMPRSS2NPC1RAB9AABCB1ABCC1
SCHEMBL20536418 0.80 HSD17B3 (0.57) TMPRSS2NPC1RAB9AHSD17B3TAAR1
SCHEMBL17797500 0.80 MAPT (0.49) NPC1RAB9ASMN1; SMN2HIF1AMAPT
SCHEMBL2639196 0.79 HSD17B3 (0.68) TMPRSS2NPC1RAB9AHSD17B3SMN1; SMN2
SCHEMBL31005784 0.79 MAPT (0.53) NPC1RAB9ASMN1; SMN2MAPTLMNA
SCHEMBL17797492 0.79 MAPT (0.48) NPC1RAB9ASMN1; SMN2MAPTLMNA
SCHEMBL1950717 0.78 KMT2A (0.49) TMPRSS2RAB9AHSD17B3HPGDTAAR1
SCHEMBL14871708 0.78 KDM4E (0.62) TMPRSS2NPC1RAB9AHSD17B3HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160159774-A1 HETEROARYL COMPOUNDS AND USES THEREOF CELGENE CAR LLC (BM) 2016-06-09 — — US disclosed
WO-2016090079-A1 HETEROARYL COMPOUNDS AND USES THEREOF CELGENE AVILOMICS RESEARCH, INC. (US) 2016-06-09 — — 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 (1 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-20160159774-A1 HETEROARYL COMPOUNDS AND USES THEREOF ABCG2, CYP3A43, CYP3A5 TMPRSS2 1614/4885NPC1 48/4885RAB9A 580/4885

“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.

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