SCHEMBL2399667

SCHEMBL2399667

O=C(N[C@H](CSCC1c2ccccc2-c2ccccc21)C(=O)O)OCC(Cl)(Cl)Cl

nearest known ligand 0.47

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ SLC17A5 Q9NRA2 1/20 0.47
▸ MDM4 O15151 3/20 0.43
▸ TP53 P04637 3/20 0.43
▸ PPARA Q07869 6/20 0.42
▸ PPARG P37231 4/20 0.41
▸ CASP3 P42574 2/20 0.41
▸ PPARD Q03181 2/20 0.39
▸ TLR2 O60603 2/20 0.39
▸ MDM2 Q00987 2/20 0.38
▸ IDO1 P14902 1/20 0.38
▸ TDO2 P48775 1/20 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
SCHEMBL12707588 1.00 SLC17A5 (0.47) SLC17A5MDM4TP53PPARAPPARG
SCHEMBL19888241 0.86 SLC17A5 (0.58) SLC17A5MDM4TP53CASP3TLR2
SCHEMBL14063754 0.84 PPARA (0.58) SLC17A5MDM4TP53PPARAPPARG
SCHEMBL8139788 0.83 CASP1 (0.48) SLC17A5MDM4TP53PPARAPPARG
SCHEMBL6989365 0.83 CASP1 (0.48) SLC17A5MDM4TP53PPARAPPARG
SCHEMBL24037243 0.82 PPARA (0.60) SLC17A5PPARAPPARGPPARDMDM2
SCHEMBL8541445 0.82 PPARA (0.60) SLC17A5PPARAPPARGPPARDMDM2
SCHEMBL30341699 0.82 PPARA (0.60) SLC17A5PPARAPPARGPPARDMDM2
SCHEMBL12065748 0.82 PPARA (0.60) SLC17A5PPARAPPARGPPARDMDM2
SCHEMBL12267407 0.80 CYP1A2 (0.40) SLC17A5MDM4TP53CASP3

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 35 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8012975-B2 These compounds lack a 1,4-bridging group as found in the ecteinascidins; and, have at the C-1 position a substituent selected from an amino or hydroxy group, optionally protected or derivatized; anticarcinogenic agents PHARMA MAR, S.A. (ES) 2011-09-06 — — US disclosed
US-8012975-B2 These compounds lack a 1,4-bridging group as found in the ecteinascidins; and, have at the C-1 position a substituent selected from an amino or hydroxy group, optionally protected or derivatized; anticarcinogenic agents PHARMA MAR, S.A. (ES) 2011-09-06 — — US disclosed
US-7919493-B2 A compound having a fused ecteinascidin five ring system with a 1,4 bridge; anticarcinogenic agent PHARMA MAR, S.A. (ES) 2011-04-05 — — US disclosed
US-7524956-B2 Hemisynthetic method and new compounds PHARMA MAR, S.A. (ES) 2009-04-28 — — US disclosed
US-7524956-B2 Hemisynthetic method and new compounds PHARMA MAR, S.A. (ES) 2009-04-28 — — US disclosed
US-7420051-B2 Antitumor agents; microbiocides; antibiotics; forming a 1,4 bridge using a 1-labile, 10-hydroxy, 18-protected hydroxyl, di-6,8-en-5-one fused ring compound. After formation of the 1,4 brige, C-18 protection is removed before spiroamine introduction PHARMA MAR, S.A. (ES) 2008-09-02 — — US disclosed
US-7420051-B2 Antitumor agents; microbiocides; antibiotics; forming a 1,4 bridge using a 1-labile, 10-hydroxy, 18-protected hydroxyl, di-6,8-en-5-one fused ring compound. After formation of the 1,4 brige, C-18 protection is removed before spiroamine introduction PHARMA MAR, S.A. (ES) 2008-09-02 — — US disclosed
US-7410969-B2 Antitumoral analogs of ET-743 PHARMA MAR, S.A. (ES) 2008-08-12 — — US disclosed
US-7410969-B2 Antitumoral analogs of ET-743 PHARMA MAR, S.A. (ES) 2008-08-12 — — US disclosed
US-20080146580-A1 Anititumoral Ecteinascidin Derivatives PHARMAMAR (ES) 2008-06-19 — — US disclosed
EP-1287004-B1 SYNTHETIC PROCESS FOR THE MANUFACTURE OF AN ECTEINASCIDIN COMPOUND PHARMA MAR SA (ES) 2005-07-27 — — EP disclosed
EP-1496060-A1 Antitumoral analogs of ET-743 PHARMA MAR, S.A. (ES) 2005-01-12 — — EP disclosed
EP-1185536-B1 HEMISYNTHETIC METHOD AND INTERMEDIATES THEREOF PHARMA MAR SA (ES) 2004-11-24 — — EP disclosed
EP-1289999-B1 ANTITUMORAL ANALOGS OF ET-743 PHARMA MAR SA (ES) 2004-11-17 — — EP disclosed
US-20040019056-A1 Anititumoral analogs of et-743 PHARMA MAR, S.A. (ES) 2004-01-29 — — US disclosed
US-20040002602-A1 Synthetic process for the manufacture of an ecteinaschidin compound PHARMA MAR, S.A. (ES) 2004-01-01 — — US disclosed
EP-1289999-A1 ANTITUMORAL ANALOGS OF ET-743 PHARMA MAR, S.A. (ES) 2003-03-12 — — EP disclosed
EP-1185536-A2 HEMISYNTHETIC METHOD AND INTERMEDIATES THEREOF PHARMA MAR, S.A. (ES) 2002-03-13 — — EP disclosed
WO-2001087894-A1 ANTITUMORAL ANALOGS OF ET-743 PHARMA MAR, S.A. (ES) 2001-11-22 — — WO disclosed
WO-2000069862-A2 HEMISYNTHETIC METHOD AND INTERMEDIATES THEREOF PHARMA MAR, S.A. (ES) 2000-11-23 — — WO 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-20040002602-A1 Synthetic process for the manufacture of an ecteinaschidin compound CIAPIN1, INHA, EMD SLC17A5 268/4885MDM4 4547/4885TP53 4558/4885
US-20040019056-A1 Anititumoral analogs of et-743 ETV1, ETV6, MATR3 SLC17A5 1277/4885MDM4 2439/4885TP53 688/4885
US-20080146580-A1 Anititumoral Ecteinascidin Derivatives AREG, CD68, ASGR1 SLC17A5 1070/4885MDM4 3411/4885TP53 125/4885

“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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