SCHEMBL18086850

SCHEMBL18086850

NCCC[C@H](N)CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ TDO2 P48775 1/20 0.41
▸ ABL1 P00519 1/20 0.39
▸ BCR P11274 1/20 0.39
▸ AKR1C4 P17516 1/20 0.38
▸ AKR1C3 P42330 1/20 0.38
▸ AKR1C2 P52895 1/20 0.38
▸ CDK4 P11802 1/20 0.37
▸ CCND1 P24385 1/20 0.37
▸ OPRD1 P41143 1/20 0.37
▸ P2RY14 Q15391 1/20 0.37
▸ SIGMAR1 Q99720 1/20 0.37
▸ KLKB1 P03952 4/20 0.36
▸ ANPEP P15144 1/20 0.36
▸ PTPN1 P18031 1/20 0.35
▸ MMP2 P08253 1/20 0.35
▸ TERT O14746 2/20 0.35
▸ CD274 Q9NZQ7 1/20 0.34
▸ MCHR1 Q99705 1/20 0.34

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
Hydrochloric Acid SCHEMBL18063347 0.99 TDO2 (0.40) TDO2ABL1BCRAKR1C4AKR1C3
SCHEMBL18086854 0.94 AKR1C3 (0.46) TDO2ABL1BCRAKR1C4AKR1C3
SCHEMBL18086843 0.87 MMP2 (0.44) MMP2
Hydrochloric Acid SCHEMBL18063309 0.86 MMP2 (0.43) MMP2
SCHEMBL19285743 0.83 MMP2 (0.39) MMP2
SCHEMBL19300921 0.80 TACR1 (0.34) ANPEPMMP2
SCHEMBL20615449 0.80 ROCK2 (0.46) TDO2ABL1BCR
SCHEMBL20615450 0.80 MPO (0.42) TDO2CDK4CCND1
Hydrochloric Acid SCHEMBL20494612 0.79 ROCK2 (0.46) TDO2ABL1BCR
Hydrochloric Acid SCHEMBL20494475 0.79 MPO (0.41) TDO2CDK4CCND1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20200155507-A1 THERAPEUTIC COMPOUNDS AND METHODS TO TREAT INFECTION RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY 2020-05-21 — — US disclosed
US-20190031624-A1 THERAPEUTIC COMPOUNDS AND METHODS TO TREAT INFECTION UNIV RUTGERS (US) 2019-01-31 — — US disclosed
WO-2019005841-A1 THERAPEUTIC COMPOUNDS AND METHODS TO TREAT INFECTION RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2019-01-03 — — WO disclosed
US-9926261-B2 Bacterial efflux pump inhibitors RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2018-03-27 — — US disclosed
US-9926261-B2 Bacterial efflux pump inhibitors RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2018-03-27 — — US disclosed
US-20160271082-A1 BACTERIAL EFFLUX PUMP INHIBITORS RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2016-09-22 — — US disclosed
US-20160271082-A1 BACTERIAL EFFLUX PUMP INHIBITORS RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2016-09-22 — — 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 (3 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-20190031624-A1 THERAPEUTIC COMPOUNDS AND METHODS TO TREAT INFECTION ABCB11, SLC10A1, SLC47A1 TDO2 4088/4885ABL1 337/4885BCR 1305/4885
US-20200155507-A1 THERAPEUTIC COMPOUNDS AND METHODS TO TREAT INFECTION ABCB11, SLC10A1, SLC47A1 TDO2 4088/4885ABL1 337/4885BCR 1305/4885
US-20160271082-A1 BACTERIAL EFFLUX PUMP INHIBITORS ABCB11, ABCB1, SLC47A1 TDO2 1694/4885ABL1 1744/4885BCR 928/4885

“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.

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