SCHEMBL21744733

SCHEMBL21744733

NCCCCNC[C@H]1CCCCN1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 3/20 0.39
TSHR P16473 2/20 0.39
CA12 O43570 2/20 0.39
F13A1 P00488 2/20 0.39
CA2 P00918 2/20 0.39
ALOX15 P16050 2/20 0.39
CA4 P22748 2/20 0.39
CA6 P23280 2/20 0.39
CA5A P35218 2/20 0.39
THPO P40225 2/20 0.39
CA7 P43166 2/20 0.39
CA9 Q16790 2/20 0.39
CA14 Q9ULX7 2/20 0.39
CA5B Q9Y2D0 2/20 0.39
CA1 P00915 1/20 0.39
CA3 P07451 1/20 0.39
CYP2C9 P11712 1/20 0.39
PKM P14618 1/20 0.39
MTOR P42345 1/20 0.39
LMNA P02545 2/20 0.38

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
SCHEMBL10867271 0.83 CYP2D6 (0.44) CYP1A2TSHRALOX15LMNASMN1; SMN2
SCHEMBL24257356 0.83 CYP1A2 (0.38) CYP1A2TSHRCA12F13A1CA2
SCHEMBL27353465 0.83 HRH4 (0.38) CYP1A2TSHRLMNACYP2D6MEN1
SCHEMBL10927718 0.83 GNAI3 (0.50) CYP1A2TSHRLMNACYP2D6MEN1
SCHEMBL13355756 0.81 SAT1 (0.36) CYP1A2TSHRLMNACYP2D6MEN1
SCHEMBL27353450 0.80 CYP2D6 (0.39) CYP1A2TSHRLMNACYP2D6MEN1
SCHEMBL88162 0.79 CYP2D6 (0.47) CYP1A2TSHRALOX15LMNASMN1; SMN2
SCHEMBL88163 0.79 CYP2D6 (0.47) CYP1A2TSHRALOX15LMNASMN1; SMN2
SCHEMBL7859340 0.78 CA12 (0.39) CYP1A2TSHRCA12F13A1CA2
SCHEMBL29876705 0.77 FDPS (0.40) CYP1A2TSHRALOX15LMNASMN1; SMN2

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-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto UNIV EMORY (US) 2023-04-13 US disclosed
US-20200054623-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto EMORY UNIVERSITY 2020-02-20 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-20200054623-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 CYP1A2 4863/4885TSHR 1439/4885CA12 3520/4885
US-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 CYP1A2 4863/4885TSHR 1439/4885CA12 3520/4885

“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.