SCHEMBL931628

SCHEMBL931628

O=C(O)c1cc2cc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4[nH]3)ccc2[nH]1

nearest known ligand 0.54

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NHERF1 O14745 2/20 0.52
PYGL P06737 2/20 0.50
HRH4 Q9H3N8 1/20 0.49
MEN1 O00255 4/20 0.49
KMT2A Q03164 4/20 0.49
POLB P06746 2/20 0.49
TP53 P04637 1/20 0.49
RAB9A P51151 4/20 0.48
NPC1 O15118 3/20 0.48
LMNA P02545 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
RXFP1 Q9HBX9 2/20 0.47
GUSB P08236 1/20 0.47
PKM P14618 1/20 0.46
MAOA P21397 1/20 0.46
MAOB P27338 1/20 0.46
CYP19A1 P11511 1/20 0.46
MITF O75030 1/20 0.46
SMAD3 P84022 1/20 0.46

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
SCHEMBL28082015 0.88 MAOA (0.59) PYGLHRH4MEN1KMT2APOLB
SCHEMBL6019366 0.88 POLB (0.64) NHERF1HRH4MEN1KMT2APOLB
SCHEMBL1260652 0.87 HRH4 (0.60) HRH4MEN1KMT2APOLBLMNA
SCHEMBL1156515 0.87 HRH4 (0.60) HRH4MEN1KMT2APOLBLMNA
SCHEMBL14301819 0.86 PYGL (0.47) NHERF1PYGLHRH4MEN1KMT2A
SCHEMBL5675864 0.86 MMP2 (0.51) HRH4MEN1KMT2APOLBTP53
SCHEMBL8794605 0.86 HRH4 (0.59) HRH4MEN1KMT2APOLBLMNA
SCHEMBL5087401 0.83 MMP13 (0.65) PYGLMEN1KMT2ATP53RAB9A
SCHEMBL5087407 0.83 LEF1 (0.55) PYGLHRH4MEN1KMT2APOLB
SCHEMBL28081980 0.82 TP53 (0.69) MEN1KMT2APOLBTP53RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110280890-A1 PRODRUGS OF CC-1065 ANALOGS IMMUNOGEN, INC. (US) 2011-11-17 US disclosed
US-7906545-B2 Prodrugs of CC-1065 analogs IMMUNOGEN INC. (US) 2011-03-15 US disclosed
US-7906545-B2 Prodrugs of CC-1065 analogs IMMUNOGEN INC. (US) 2011-03-15 US disclosed
US-20110008373-A1 PRODRUGS OF CC-1065 ANALOGS IMMUNOGEN, INC. (US) 2011-01-13 US disclosed
US-20110008373-A1 PRODRUGS OF CC-1065 ANALOGS IMMUNOGEN, INC. (US) 2011-01-13 US disclosed
EP-1492526-B1 CONJUGATED PRODRUGS OF CC-1065 ANALOGS IMMUNOGEN INC (US) 2010-06-16 EP disclosed
US-7655660-B2 Antitumor antibiotic; water solubility, stability; N-[2-{(1-chloromethyl)-1,2-dihydro-5-[(4-methylpiperazino)carbonyloxy]-3H-benz(e)indol-3-yl}carbonyl]-1H-indol-5-yl]-5-[(3-methyldithio-1-oxopropyl)-amino]-1H-indole-2-carboxamide IMMUNOGEN INC. (US) 2010-02-02 US disclosed
US-7655660-B2 Antitumor antibiotic; water solubility, stability; N-[2-{(1-chloromethyl)-1,2-dihydro-5-[(4-methylpiperazino)carbonyloxy]-3H-benz(e)indol-3-yl}carbonyl]-1H-indol-5-yl]-5-[(3-methyldithio-1-oxopropyl)-amino]-1H-indole-2-carboxamide IMMUNOGEN INC. (US) 2010-02-02 US disclosed
US-7655661-B2 Prodrugs of CC-1065 analogs IMMUNOGEN INC. (US) 2010-02-02 US disclosed
US-7655661-B2 Prodrugs of CC-1065 analogs IMMUNOGEN INC. (US) 2010-02-02 US disclosed
EP-1492766-A1 IMPROVED CC-1065 ANALOG SYNTHESIS Immunogen, Inc. (US) 2005-01-05 EP disclosed
EP-1492526-A2 IMPROVED PRODRUGS OF CC-1065 ANALOGS Immunogen, Inc. (US) 2005-01-05 EP disclosed
US-6756397-B2 SUCH AS (S)-N-(2-((1-CHLOROMETHYL)-1,2-DIHYDRO-5-((4-METHYLPIPERAZINO)CARBONYLOXY) -3H-BENZ(E) INDOL-3-YL)CARBONYL)-1H-INDOL-5-YL)-5-((3-METHYLDITHIO-1-OXOPROPYL)-AMINO) -1H-INDOLE-2-CARBOXAMIDE; ENHANCED WATER SOLUBILITY AND STABILITY IMMUNOGEN, INC. 2004-06-29 US disclosed
US-20040109867-A1 Prodrugs of CC-1065 analogs IMMUNOGEN INC. 2004-06-10 US disclosed
WO-2003086318-A2 IMPROVED PRODRUGS OF CC-1065 ANALOGS IMMUNOGEN, INC. (US) 2003-10-23 WO disclosed
US-20030199519-A1 Prodrugs of CC-1065 analogs IMMUNOGEN INC. 2003-10-23 US disclosed
WO-2003087055-A1 IMPROVED CC-1065 ANALOG SYNTHESIS IMMUNOGEN, INC. (US) 2003-10-23 WO disclosed
US-20030195365-A1 CC-1065 analog synthesis IMMUNOGEN INC. 2003-10-16 US disclosed
US-6586618-B1 Amination 1,3-dihydoxynaphthalene, then blocking, iodination, alkylation, cyclization and deblocking to give (5-hydroxy-3-amino-1-(S)-(chloromethyl)-1,2-dihydro-3H-benz(e)indole), used as chemical intermediates of antitumor agents IMMUNOGEN INC. 2003-07-01 US disclosed
US-6534660-B1 Halogenation, alkylation and ring-closure of protected 2-amino-4-hydroxynaphthalene under suitable conditions to provide desired racemate, isolating (-) isomer, removing protecting groups IMMUNOGEN, INC. 2003-03-18 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 (5 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-20110280890-A1 PRODRUGS OF CC-1065 ANALOGS CASP5, SENP5, CWC15 NHERF1 2296/4885PYGL 1660/4885HRH4 2186/4885
US-20030199519-A1 Prodrugs of CC-1065 analogs CASP5, DNPEP, PRCP NHERF1 3653/4885PYGL 386/4885HRH4 3330/4885
US-20110008373-A1 PRODRUGS OF CC-1065 ANALOGS CASP5, DNPEP, PRCP NHERF1 3653/4885PYGL 386/4885HRH4 3330/4885
US-20040109867-A1 Prodrugs of CC-1065 analogs CASP5, DNPEP, PRCP NHERF1 3653/4885PYGL 386/4885HRH4 3330/4885
US-20030195365-A1 CC-1065 analog synthesis DCUN1D5, DCUN1D1, DBN1 NHERF1 1517/4885PYGL 4810/4885HRH4 1594/4885

“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.