SCHEMBL6387772

SCHEMBL6387772

CCC(C(=O)O)c1nc2ccc(N3CCOCC3)nc2[nH]1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SHMT2 P34897 4/20 0.42
▸ KDM4E B2RXH2 4/20 0.41
▸ GAA P10253 4/20 0.41
▸ ALDH1A1 P00352 3/20 0.41
▸ CYP1A2 P05177 2/20 0.41
▸ HPGD P15428 2/20 0.41
▸ HSD17B10 Q99714 2/20 0.41
▸ GLA P06280 1/20 0.41
▸ SMN1; SMN2 Q16637 1/20 0.41
▸ KCNQ2 O43526 1/20 0.40
▸ MEN1 O00255 1/20 0.39
▸ MAPT P10636 1/20 0.39
▸ KMT2A Q03164 1/20 0.39
▸ PIK3CD O00329 2/20 0.38
▸ PIK3CA P42336 2/20 0.38
▸ CYP3A4 P08684 2/20 0.38
▸ PIK3CB P42338 1/20 0.38
▸ DGAT1 O75907 1/20 0.38
▸ AKT1 P31749 1/20 0.38
▸ GBA1 P04062 2/20 0.37

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
SCHEMBL6784589 0.80 SIRT2 (0.51) KDM4EALDH1A1SMN1; SMN2MEN1MAPT
SCHEMBL5116360 0.79 P2RX7 (0.44) PIK3CAMCHR1
SCHEMBL15158327 0.78 AKT1 (0.55) MEN1KMT2APIK3CDPIK3CACYP3A4
SCHEMBL6784582 0.77 SIRT2 (0.43) KDM4EALDH1A1CYP1A2HPGDSMN1; SMN2
SCHEMBL3381597 0.75 PIK3CD (0.48) PIK3CDPIK3CACYP3A4PIK3CBAKT1
SCHEMBL12909207 0.73 KMT2A (0.44) KDM4EGAAALDH1A1CYP1A2HPGD
SCHEMBL3381645 0.72 AKT1 (0.65) KDM4EGAAALDH1A1HPGDHSD17B10
SCHEMBL15221152 0.70 GAA (0.41) KDM4EGAAALDH1A1CYP1A2HPGD
SCHEMBL5626297 0.65 KMT2A (0.57) ALDH1A1CYP1A2HSD17B10SMN1; SMN2MAPT
SCHEMBL21997986 0.65 PKM (0.53) KDM4EGAAALDH1A1CYP1A2HPGD

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-20050256157-A1 Combination therapy with CHK1 inhibitors CHIRON CORPORATION 2005-11-17 — — US disclosed
US-20040097545-A1 Quinolinone derivatives NOVARTIS AG (CH) 2004-05-20 — — 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-20050256157-A1 Combination therapy with CHK1 inhibitors CHEK1, CHEK2, RAD1 SHMT2 863/4885KDM4E 2750/4885GAA 3154/4885
US-20040097545-A1 Quinolinone derivatives SLCO1B1, SLCO1B3, SLCO1A2 SHMT2 3735/4885KDM4E 4627/4885GAA 204/4885

“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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