SCHEMBL3190796

SCHEMBL3190796

O=C(Cn1ncc2c1-c1cc([N+](=O)[O-])ccc1OC2)NCCNCC1CCCCC1

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 3/20 0.44
KMT2A Q03164 3/20 0.44
CYP1A2 P05177 1/20 0.44
CYP2C9 P11712 1/20 0.44
POLB P06746 2/20 0.42
TP53 P04637 3/20 0.42
THRB P10828 1/20 0.42
MAPT P10636 5/20 0.42
ALDH1A1 P00352 3/20 0.41
PKM P14618 1/20 0.41
KDM4E B2RXH2 1/20 0.41
TSHR P16473 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
GAA P10253 1/20 0.40
MAPK1 P28482 1/20 0.39

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
SCHEMBL3191351 0.87 MAPT (0.51) MEN1KMT2ACYP1A2CYP2C9POLB
SCHEMBL3195476 0.87 MEN1 (0.61) MEN1KMT2ACYP1A2CYP2C9POLB
SCHEMBL3185553 0.87 MEN1 (0.47) MEN1KMT2ACYP1A2CYP2C9POLB
SCHEMBL3185894 0.87 MEN1 (0.61) MEN1KMT2ACYP1A2CYP2C9POLB
SCHEMBL3190791 0.85 POLB (0.48) MEN1KMT2ACYP1A2CYP2C9POLB
SCHEMBL3188339 0.85 MEN1 (0.56) MEN1KMT2APOLBTP53THRB
SCHEMBL3186798 0.85 TP53 (0.49) MEN1KMT2ACYP1A2CYP2C9POLB
SCHEMBL3188795 0.85 TP53 (0.49) MEN1KMT2ACYP1A2CYP2C9POLB
SCHEMBL3178204 0.84 TP53 (0.50) MEN1KMT2ACYP1A2CYP2C9POLB
SCHEMBL3178163 0.82 MAPT (0.50) MEN1KMT2ACYP1A2CYP2C9POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7671069-B2 Tricyclic, heteroaromatic compounds modulating CXCR4 and/ or CXCR7 CHEMOCENTRYX, INC. (US) 2010-03-02 US disclosed
US-20070254915-A1 CXCR4 MODULATORS CHEMOCENTRYX, INC. (US) 2007-11-01 US disclosed
WO-2007115232-A2 CXCR4 MODULATORS CHEMOCENTRYX, INC. (US) 2007-10-11 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-20070254915-A1 CXCR4 MODULATORS CXCL12, CXCR4, CXCR1 MEN1 4362/4885KMT2A 3838/4885CYP1A2 4310/4885

“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.