SCHEMBL7122760

SCHEMBL7122760

S=c1[nH]cnc2cc3n(c12)CCCCC3

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.42
HTT P42858 2/20 0.42
KDM4E B2RXH2 1/20 0.42
LMNA P02545 1/20 0.42
HPGD P15428 1/20 0.42
CYP1A2 P05177 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
RAB9A P51151 1/20 0.40
GFER P55789 1/20 0.40
POLB P06746 1/20 0.39
IP6K1 Q92551 6/20 0.33
F2RL1 P55085 1/20 0.32
IP6K3 Q96PC2 1/20 0.31

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
SCHEMBL7119514 0.82 POLB (0.55) ALDH1A1HTTKDM4ELMNAHPGD
SCHEMBL7119641 0.66 HTT (0.71) ALDH1A1HTTKDM4EHPGDCYP1A2
SCHEMBL7115705 0.66 HTT (0.71) ALDH1A1HTTKDM4EHPGDCYP1A2
SCHEMBL7119569 0.64 HTT (0.44) ALDH1A1HTTKDM4ECYP1A2CYP2C9
SCHEMBL7128300 0.64 HTT (0.73) ALDH1A1HTTKDM4EHPGDCYP1A2
SCHEMBL19705078 0.63 POLB (0.46) ALDH1A1HTTPOLBIP6K1IP6K3
SCHEMBL7122779 0.62 ALDH1A1 (0.41) ALDH1A1HTTCYP1A2CYP2C9CYP2C19
SCHEMBL569208 0.59 HPGD (0.42) ALDH1A1HTTKDM4ELMNAHPGD
SCHEMBL856968 0.58 KDM4E (0.41) ALDH1A1HTTKDM4ELMNAHPGD
SCHEMBL30785316 0.58 GRM5 (0.36) ALDH1A1HTTKDM4ELMNAHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20030096813-A1 Compositions useful as inhibitors of GSK-3 CAO JINGRONG (US) 2003-05-22 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 (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-20030096813-A1 Compositions useful as inhibitors of GSK-3 GSK3B, GSK3A, GSKIP ALDH1A1 3164/4885HTT 2576/4885KDM4E 1667/4885

“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.