Sugi Predict

Sugi Predict / Compounds / SCHEMBL3094370

SCHEMBL3094370

SCHEMBL3094370

[CH2]N1CCCNCc2cccc(n2)CNCCC1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CXCR4 P61073 7/20 0.53
▸ HTR2A P28223 2/20 0.35
▸ HTR1A P08908 2/20 0.35
▸ HTR7 P34969 2/20 0.35
▸ HTR3A P46098 2/20 0.35
▸ HTR6 P50406 2/20 0.35
▸ CYP1A2 P05177 2/20 0.35
▸ CYP2D6 P10635 2/20 0.35
▸ NCF1 P14598 2/20 0.35
▸ TSHR P16473 2/20 0.35
▸ NFKB1 P19838 2/20 0.35
▸ MTOR P42345 2/20 0.35
▸ ADRB1 P08588 1/20 0.35
▸ HTR3E A5X5Y0 1/20 0.35
▸ HTR3B O95264 1/20 0.35
▸ HTR1D P28221 1/20 0.35
▸ HTR1B P28222 1/20 0.35
▸ HTR5A P47898 1/20 0.35
▸ HTR3D Q70Z44 1/20 0.35
▸ HTR3C Q8WXA8 1/20 0.35

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
SCHEMBL3094376 0.82 CXCR4 (0.53) CXCR4HTR2AHTR1AHTR7HTR3A
SCHEMBL31649015 0.81 CXCR4 (0.53) CXCR4HTR2AHTR1AHTR7HTR3A
SCHEMBL20837979 0.81 CXCR4 (0.53) CXCR4HTR2AHTR1AHTR7HTR3A
SCHEMBL9207672 0.78 CXCR4 (0.58) CXCR4HTR2AHTR1AHTR7HTR3A
SCHEMBL3113395 0.76 APEX1 (0.37) CXCR4HTR2AHTR2CSLC6A4HTR2B
SCHEMBL29520740 0.76 CXCR4 (0.56) CXCR4HTR2AHTR1AHTR7HTR3A
SCHEMBL8235408 0.76 CXCR4 (0.56) CXCR4HTR2AHTR1AHTR7HTR3A
SCHEMBL1673295 0.76 CXCR4 (0.56) CXCR4HTR2AHTR1AHTR7HTR3A
SCHEMBL15502455 0.74 CXCR4 (0.78) CXCR4CYP2D6KDM4EALDH1A1CYP2C19
SCHEMBL12691712 0.74 CXCR4 (0.60) CXCR4HTR2AHTR1AHTR7HTR3A

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
EP-2163553-B1 ARENE CONNECTED POLYAMINE MACRORING DERIVATIVES, PREPARATION METHODS AND PHARMACEUTICAL USES THEREOF BEIJING MOLECULE SCIENCE AND TECHNOLOGY CO LTD (CN) 2013-12-25 — — EP claimed
EP-2163553-B1 ARENE CONNECTED POLYAMINE MACRORING DERIVATIVES, PREPARATION METHODS AND PHARMACEUTICAL USES THEREOF BEIJING MOLECULE SCIENCE AND TECHNOLOGY CO LTD (CN) 2013-12-25 — — EP disclosed
US-20100179116-A1 Arene Connected Polyamine Macrocyclic Derivatives, Preparation Methods and Pharmaceutical Uses Thereof BEIJING MOLECULE SCIENCE AND TECHNOLOGY CO., LTD. (CN) 2010-07-15 — — US disclosed
EP-2163553-A1 ARENE CONNECTED POLYAMINE MACRORING DERIVATIVES, PREPARATION METHODS AND PHARMACEUTICAL USES THEREOF Beijing Molecule Science and Technology Co., Ltd. (CN) 2010-03-17 — — EP 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-20100179116-A1 Arene Connected Polyamine Macrocyclic Derivatives, Preparation Methods and Pharmaceutical Uses Thereof SRM, SP1, SMS CXCR4 555/4885HTR2A 2493/4885HTR1A 1079/4885

“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.