SCHEMBL1613656

SCHEMBL1613656

O=C(NCC1CCN(C(=O)c2ccccc2)CC1)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSG P08311 9/20 0.68
MASP2 O00187 1/20 0.68
CMA1 P23946 3/20 0.60
ACP3 P15309 1/20 0.48
DRD2 P14416 1/20 0.43
DRD4 P21917 1/20 0.43
TPSAB1 Q15661 2/20 0.42
F10 P00742 1/20 0.42
PRSS1 P07477 1/20 0.42
EPHX1 P07099 1/20 0.42
EPHX2 P34913 1/20 0.42
NPC1 O15118 1/20 0.40
HDAC3 O15379 1/20 0.40
HDAC4 P56524 1/20 0.40
HDAC1 Q13547 1/20 0.40
HDAC7 Q8WUI4 1/20 0.40
HDAC2 Q92769 1/20 0.40
HDAC10 Q969S8 1/20 0.40
HDAC11 Q96DB2 1/20 0.40
HDAC8 Q9BY41 1/20 0.40

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
SCHEMBL31211679 1.00 CTSG (0.68) CTSGMASP2CMA1ACP3DRD2
SCHEMBL1614368 0.91 CTSG (0.63) CTSGMASP2CMA1ACP3DRD4
SCHEMBL1614713 0.90 CTSG (0.62) CTSGMASP2CMA1ACP3DRD2
SCHEMBL1614758 0.90 CTSG (0.56) CTSGMASP2CMA1ACP3DRD2
SCHEMBL4186282 0.86 CTSG (0.55) CTSGMASP2CMA1ACP3EPHX1
SCHEMBL4200589 0.85 NPC1 (0.56) CTSGMASP2CMA1ACP3EPHX1
SCHEMBL4452557 0.85 CTSG (0.59) CTSGMASP2CMA1ACP3DRD2
SCHEMBL4189774 0.81 CTSG (0.52) CTSGMASP2CMA1ACP3DRD2
SCHEMBL1613660 0.81 CTSG (1.00) CTSGMASP2CMA1ACP3NPC1
SCHEMBL31211813 0.81 CTSG (1.00) CTSGMASP2CMA1ACP3NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8304430-B2 Phosphonic acid compounds as inhibitors of serine proteases ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2012-11-06 US claimed
US-20110086819-A1 NOVEL PHOSPHONIC ACID COMPOUNDS AS INHIBITORS OF SERINE PROTEASES GRECO MICHAEL N 2011-04-14 US claimed
EP-1438316-B1 PHOSPHONIC ACID COMPOUNDS AS INHIBITORS OF SERINE PROTEASES ORTHO MCNEIL PHARM INC (US) 2006-06-21 EP claimed
EP-1438316-A1 PHOSPHONIC ACID COMPOUNDS AS INHIBITORS OF SERINE PROTEASES Ortho-McNeil Pharmaceutical, Inc. (US) 2004-07-21 EP claimed
US-20040082544-A1 Novel phosphonic acid compounds as inhibitors of serine proteases ORTHO-MCNEIL PHARMACEUTICAL, INC. 2004-04-29 US claimed
US-20030195172-A1 Novel phosphonic acid compounds as inhibitors of serine proteases GRECO MICHAEL N (US) 2003-10-16 US claimed
WO-2003035654-A1 PHOSPHONIC ACID COMPOUNDS AS INHIBITORS OF SERINE PROTEASES ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2003-05-01 WO claimed
US-20230364037-A1 CANCER THERAPEUTIC GILLIES MCINDOE RESEARCH INSTITUTE (NZ) 2023-11-16 US disclosed
US-20200197335-A1 CANCER THERAPEUTIC GILLIES MCINDOE RESEARCH INSTITUTE (NZ) 2020-06-25 US disclosed
US-20200041521-A1 CANCER DIAGNOSIS AND THERAPY GILLIES MCINDOE RESEARCH INSTITUTE (NZ) 2020-02-06 US disclosed
US-10281472-B2 Cancer diagnosis and therapy GILLIES MCINDOE RESEARCH INSTITUTE (NZ) 2019-05-07 US disclosed
US-20190048416-A1 TREATMENT OF FIBROTIC CONDITIONS GILLIES MCINDOE RESEARCH INSTITUTE (NZ) 2019-02-14 US disclosed
US-20170360829-A1 TREATMENT OF VASCULAR ANOMALIES GILLIES MCINDOE RESEARCH INSTITUTE (NZ) 2017-12-21 US disclosed
US-20170234884-A1 CANCER DIAGNOSIS AND THERAPY GILLIES MCINDOE RESEARCH INSTITUTE (NZ) 2017-08-17 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-20040082544-A1 Novel phosphonic acid compounds as inhibitors of serine proteases HPN, PRSS1, SERPINB1 CTSG 251/4885MASP2 31/4885CMA1 137/4885
US-20110086819-A1 NOVEL PHOSPHONIC ACID COMPOUNDS AS INHIBITORS OF SERINE PROTEASES HPN, PRSS1, SERPINB1 CTSG 251/4885MASP2 31/4885CMA1 137/4885
US-20030195172-A1 Novel phosphonic acid compounds as inhibitors of serine proteases HPN, PRSS1, SERPINB1 CTSG 251/4885MASP2 31/4885CMA1 137/4885

“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.