SCHEMBL16144705

SCHEMBL16144705

COC(=O)[C@@H]1CCCN1C(=O)c1cccc([N+](=O)[O-])c1O

nearest known ligand 0.51

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MAPT P10636 1/20 0.48
CXCR1 P25024 5/20 0.46
CXCR2 P25025 5/20 0.46
CXCR3 P49682 2/20 0.46
CCR6 P51684 2/20 0.46
CNR1 P21554 1/20 0.45
CNR2 P34972 1/20 0.45
KMT2A Q03164 1/20 0.44
CCR4 P51679 1/20 0.44
KDM4E B2RXH2 1/20 0.44
ALOX5 P09917 1/20 0.43
LOX P28300 1/20 0.42
PDK2 Q15119 1/20 0.42
LMNA P02545 1/20 0.41
CRHBP P24387 1/20 0.41
CRHR2 Q13324 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
SCHEMBL14904735 1.00 MAPT (0.48) MAPTCXCR1CXCR2CXCR3CCR6
SCHEMBL16144713 1.00 MAPT (0.48) MAPTCXCR1CXCR2CXCR3CCR6
SCHEMBL7979807 0.90 KMT2A (0.54) MAPTCNR1CNR2KMT2AALOX5
SCHEMBL7982334 0.90 KMT2A (0.54) MAPTCNR1CNR2KMT2AALOX5
SCHEMBL14905797 0.88 CXCR1 (0.47) MAPTCXCR1CXCR2KMT2AKDM4E
SCHEMBL18556234 0.88 MAPT (0.43) MAPTCXCR1CXCR2CXCR3CCR6
SCHEMBL14904771 0.88 GAA (0.47) MAPTCXCR1CXCR2CNR1CNR2
SCHEMBL14894966 0.86 SMN1; SMN2 (0.49) MAPTCXCR1CXCR2
SCHEMBL14894965 0.86 SMN1; SMN2 (0.49) MAPTCXCR1CXCR2
SCHEMBL11459789 0.85 CNR1 (0.44) MAPTCXCR1CXCR2CXCR3CCR6

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-9388149-B2 Disubstituted 3,4-diamino-3-cyclobutene-1,2-dione compounds for use in the treatment of chemokine-mediated diseases GALDERMA RESEARCH & DEVELOPMENT (FR) 2016-07-12 US disclosed
US-20140296254-A1 NOVEL DISUBSTITUTED 3,4-DIAMINO-3-CYCLOBUTENE-1,2-DIONE COMPOUNDS FOR USE IN THE TREATMENT OF CHEMOKINE-MEDIATED DISEASES GALDERMA RESEARCH & DEVELOPMENT (FR) 2014-10-02 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-20140296254-A1 NOVEL DISUBSTITUTED 3,4-DIAMINO-3-CYCLOBUTENE-1,2-DIONE COMPOUNDS FOR USE IN THE TREATMENT OF CHEMOKINE-MEDIATED DISEASES CCL2, CCL11, CCR1 MAPT 3331/4885CXCR1 11/4885CXCR2 9/4885

“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.