SCHEMBL21744740

SCHEMBL21744740

Cc1ccnc(CNCCCCNC(=O)OC(C)(C)C)c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAOA P21397 1/20 0.46
MAOB P27338 1/20 0.46
CYP3A4 P08684 1/20 0.45
TDP1 Q9NUW8 1/20 0.45
CA12 O43570 4/20 0.44
CA1 P00915 4/20 0.44
CA2 P00918 4/20 0.44
CA9 Q16790 4/20 0.44
BRD4 O60885 2/20 0.44
DYRK1A Q13627 1/20 0.43
MAPT P10636 1/20 0.43
ATM Q13315 1/20 0.43
CCNC P24863 1/20 0.42
CDK8 P49336 1/20 0.42
TP53 P04637 2/20 0.41
TSHR P16473 2/20 0.41
ALDH1A1 P00352 1/20 0.41
HPGD P15428 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41

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
SCHEMBL4038791 0.89 MAOA (0.45) MAOAMAOBCYP3A4TDP1CA12
SCHEMBL21744314 0.87 STK17B (0.47) MAOAMAOBCYP3A4TDP1CA12
SCHEMBL16020311 0.86 KDM4A (0.44) CA12CA1CA2CA9BRD4
SCHEMBL21744303 0.83 CHRM2 (0.57) MAOAMAOBCYP3A4TDP1CA12
SCHEMBL12762775 0.82 CHRM2 (0.59) MAOAMAOBCYP3A4TDP1CA12
SCHEMBL30069413 0.82 MAOA (0.47) MAOAMAOBCYP3A4TDP1CA12
SCHEMBL21744310 0.82 MAOA (0.47) MAOAMAOBCYP3A4TDP1CA12
SCHEMBL21744200 0.79 CYP3A4 (0.46) MAOAMAOBCYP3A4TDP1CA12
SCHEMBL30069428 0.79 CYP3A4 (0.46) MAOAMAOBCYP3A4TDP1CA12
SCHEMBL21744199 0.77 MAOA (0.47) MAOAMAOBCYP3A4TDP1CA12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-12582645-B2 Chemokine CXCR4 receptor modulators and uses related thereto EMORY UNIVERSITY (US) 2026-03-24 US disclosed
US-20240316034-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto UNIV EMORY (US) 2024-09-26 US disclosed
US-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto UNIV EMORY (US) 2023-04-13 US disclosed
US-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto UNIV EMORY (US) 2023-04-13 US disclosed
US-11497744-B2 Chemokine CXCR4 receptor modulators and uses related thereto EMORY UNIVERSITY (US) 2022-11-15 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 (5 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 MAOA 4180/4885MAOB 4428/4885CYP3A4 4527/4885
US-20240316034-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 MAOA 4180/4885MAOB 4428/4885CYP3A4 4527/4885
US-11497744-B2 Chemokine CXCR4 receptor modulators and uses related thereto CXCR4, CXCL12, CXCR1 MAOA 4180/4885MAOB 4428/4885CYP3A4 4527/4885
US-20230112832-A1 Chemokine CXCR4 Receptor Modulators and Uses Related Thereto CXCR4, CXCL12, CXCR1 MAOA 4180/4885MAOB 4428/4885CYP3A4 4527/4885
US-12582645-B2 Chemokine CXCR4 receptor modulators and uses related thereto CXCR4, CXCR2, CXCR1 MAOA 4351/4885MAOB 3105/4885CYP3A4 3930/4885

“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.