SCHEMBL629678

SCHEMBL629678

CC(=O)[C@]1(O)C=CO[C@@H](C)[C@@]1(O)Cc1ccccc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 5/20 0.40
ALDH1A1 P00352 7/20 0.37
MEN1 O00255 4/20 0.37
KMT2A Q03164 4/20 0.37
MAPT P10636 2/20 0.35
HSD11B1 P28845 1/20 0.35
HSD17B10 Q99714 3/20 0.34
TSHR P16473 2/20 0.34
ALOX15 P16050 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
LMNA P02545 2/20 0.33
PKM P14618 1/20 0.33
HPGD P15428 1/20 0.33
MAPK1 P28482 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
IDO1 P14902 1/20 0.32
PTPN2 P17706 1/20 0.32
PTPN1 P18031 1/20 0.32
PTPN6 P29350 1/20 0.32
PTPN9 P43378 1/20 0.32

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
SCHEMBL629913 0.82 CYP3A4 (0.33) CYP3A4ALDH1A1MEN1KMT2AHSD11B1
SCHEMBL630041 0.82 CYP3A4 (0.33) CYP3A4ALDH1A1MEN1KMT2AHSD11B1
SCHEMBL1027943 0.68 CYP3A4 (0.42) CYP3A4ALDH1A1MEN1KMT2AMAPT
SCHEMBL629665 0.67 LMNA (0.36) CYP3A4ALDH1A1MEN1KMT2AMAPT
SCHEMBL6038127 0.65 TDP1 (0.32) HSD11B1TSHRTDP1
SCHEMBL3454467 0.64 HSD11B1 (0.38) CYP3A4ALDH1A1MEN1KMT2AMAPT
SCHEMBL10029157 0.63 ALDH1A1 (0.42) CYP3A4ALDH1A1MAPTHSD11B1TSHR
SCHEMBL27711555 0.63 HSD11B1 (0.37) CYP3A4ALDH1A1HSD11B1TSHRLMNA
SCHEMBL9439529 0.62 ALDH1A1 (0.41) CYP3A4ALDH1A1HSD11B1TSHRSMN1; SMN2
SCHEMBL27989707 0.61 MAOA (0.40) CYP3A4LMNA

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
EP-1165578-B1 METHODS AND COMPOSITIONS FOR THE MANUFACTURE OF C-3' AND C-4' ANTHRACYCLINE ANTIBIOTICS PRIEBE WALDEMAR (US) 2012-02-22 EP disclosed
US-7557090-B2 Anthracycline antibiotics and methods of treating cancer using the same HOUSTON PHARMACEUTICALS, INC. (US) 2009-07-07 US disclosed
US-20070037758-A1 administering with a DNA damaging agent; modified alkyl-aromatic ring substitutions on the C-3' of the sugar moiety or alkyl-aromatic ring substitutions at the C-4' of the sugar; cytotoxicity; antitumor, anticarcinogenic agents; multidrug resistance; compounds act by intercalating with DNA HOUSTON PHARMACEUTICALS, INC. (US) 2007-02-15 US disclosed
US-7109177-B2 Methods and compositions for the manufacture of C-3′ and C-4′ anthracycline antibiotics HOUSTON PHARMACEUTICALS, INC. (US) 2006-09-19 US disclosed
US-20050004048-A1 Methods and compositions for the manufacture of C-3' and C-4' anthracycline antibiotics NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2005-01-06 US disclosed
US-6673907-B2 NOVEL SUBSTITUTED TETRACYCLINES WITH MODIFIED ALKYL-AROMATIC RING SUBSTITUTIONS ON THE C-3' AND/OR C-4' OF THE SUGAR MOIETY; CYTOTOXICITY; ANTITUMOR, -CARCINOGENIC AGENTS; MULTIDRUG RESISTANCE HOUSTON PHARMACEUTICALS, INC. 2004-01-06 US disclosed
US-20020137694-A1 Methods and compositions for the manufacture of C-3' and C-4' anthracycline antibiotics NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2002-09-26 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-20050004048-A1 Methods and compositions for the manufacture of C-3' and C-4' anthracycline antibiotics HCCS, ABCC3, MYC CYP3A4 202/4885ALDH1A1 2070/4885MEN1 1829/4885
US-20070037758-A1 administering with a DNA damaging agent; modified alkyl-aromatic ring substitutions on the C-3' of the sugar moiety or alkyl-aromatic ring substitutions at the C-4' of the sugar; cytotoxicity; antitumor, anticarcinogenic agents; multidrug resistance; compounds act by intercalating with DNA PCNA, DDB1, TOP1 CYP3A4 1124/4885ALDH1A1 1945/4885MEN1 4030/4885
US-20020137694-A1 Methods and compositions for the manufacture of C-3' and C-4' anthracycline antibiotics HCCS, GALE, BCL3 CYP3A4 126/4885ALDH1A1 2453/4885MEN1 2242/4885

“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.