SCHEMBL4461445

SCHEMBL4461445

CCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(CN)cc3)CC2)nc2ccccc2c1=O

nearest known ligand 0.83

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
SLC7A11 Q9UPY5 8/20 0.83
VDAC2 P45880 1/20 0.83
HIF1A Q16665 9/20 0.49
ALDH1A1 P00352 1/20 0.47
LMNA P02545 1/20 0.47
PKM P14618 1/20 0.47
TSHR P16473 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
NPSR1 Q6W5P4 1/20 0.47
HTR7 P34969 2/20 0.44

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
SCHEMBL13633718 0.93 SLC7A11 (0.89) SLC7A11VDAC2HIF1AALDH1A1LMNA
SCHEMBL5440840 0.92 SLC7A11 (0.85) SLC7A11VDAC2HIF1AALDH1A1LMNA
SCHEMBL25793246 0.92 SLC7A11 (0.87) SLC7A11VDAC2HIF1AALDH1A1LMNA
SCHEMBL18387789 0.91 SLC7A11 (0.81) SLC7A11VDAC2HIF1AALDH1A1LMNA
Erastin SCHEMBL22213543 0.91 SLC7A11 (1.00) SLC7A11VDAC2HIF1ALMNA
Erastin SCHEMBL29370998 0.91 SLC7A11 (1.00) SLC7A11VDAC2HIF1ALMNA
Erastin SCHEMBL31385520 0.91 SLC7A11 (1.00) SLC7A11VDAC2HIF1ALMNA
SCHEMBL14222558 0.91 SLC7A11 (0.85) SLC7A11VDAC2HIF1AALDH1A1LMNA
Erastin SCHEMBL4457820 0.91 SLC7A11 (1.00) SLC7A11VDAC2HIF1ALMNA
SCHEMBL18383333 0.90 SLC7A11 (0.79) SLC7A11VDAC2HIF1AALDH1A1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240207270-A1 COMPOUNDS AND COMPOSITIONS FOR MODULATING LIPID METABOLISM WAVEBREAK INC (US) 2024-06-27 US disclosed
US-20240207270-A1 COMPOUNDS AND COMPOSITIONS FOR MODULATING LIPID METABOLISM WAVEBREAK INC (US) 2024-06-27 US disclosed
WO-2024030960-A2 COMPOSITIONS AND METHODS FOR INDUCING FERROPTOSIS Kojin Therapeutics, Inc. (US) 2024-02-08 WO disclosed
US-20230226185-A1 METHODS AND COMPOSITIONS FOR INDUCING FERROPTOSIS IN VIVO Kojin Therapeutics, Inc. 2023-07-20 US disclosed
US-20230226185-A1 METHODS AND COMPOSITIONS FOR INDUCING FERROPTOSIS IN VIVO Kojin Therapeutics, Inc. 2023-07-20 US disclosed
US-11541116-B1 Methods and compositions for inducing ferroptosis in vivo Kojin Therapeutics, Inc. (US) 2023-01-03 US disclosed
US-20210221805-A1 SIGMA-2 RECEPTOR LIGAND DRUG CONJUGATES AS ANTITUMOR COMPOUNDS, METHODS OF SYNTHESIS AND USES THEREOF WASHINGTON UNIVERSITY 2021-07-22 US disclosed
US-10975069-B2 Sigma-2 receptor ligand drug conjugates as antitumor compounds, methods of synthesis and uses thereof WASHINGTON UNIVERSITY (US) 2021-04-13 US disclosed
US-20200138829-A1 METHODS OF CANCER TREATMENT Ferro Therapeutics, Inc. 2020-05-07 US disclosed
US-20200123149-A1 SIGMA-2 RECEPTOR LIGAND DRUG CONJUGATES AS ANTITUMOR COMPOUNDS, METHODS OF SYNTHESIS AND USES THEREOF WASHINGTON UNIVERSITY 2020-04-23 US disclosed
US-10344029-B2 Sigma-2 receptor ligand drug conjugates as antitumor compounds, methods of synthesis and uses thereof WASHINGTON UNIVERSITY (US) 2019-07-09 US disclosed
US-20170015660-A1 SIGMA-2 RECEPTOR LIGAND DRUG CONJUGATES AS ANTITUMOR COMPOUNDS, METHODS OF SYNTHESIS AND USES THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2017-01-19 US disclosed
US-20170015660-A1 SIGMA-2 RECEPTOR LIGAND DRUG CONJUGATES AS ANTITUMOR COMPOUNDS, METHODS OF SYNTHESIS AND USES THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2017-01-19 US disclosed
WO-2009108384-A2 COMPOUNDS AND COMPOSITIONS THAT CAUSE NON-APOPTOTIC CELL DEATH AND USES THEREOF TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2009-09-03 WO disclosed
US-20080299076-A1 Compunds and compositions that cause non-apoptotic cell death and uses thereof NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2008-12-04 US disclosed
WO-2008013840-A2 ERASTIN ANALOGS AND USES THEREOF TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2008-01-31 WO disclosed
US-20070161644-A1 Erastin analogs and uses thereof STOCKWELL BRENT R 2007-07-12 US disclosed
US-20070161644-A1 Erastin analogs and uses thereof STOCKWELL BRENT R 2007-07-12 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 (11 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-20170015660-A1 SIGMA-2 RECEPTOR LIGAND DRUG CONJUGATES AS ANTITUMOR COMPOUNDS, METHODS OF SYNTHESIS AND USES THEREOF SIGMAR1, TMEM97, AIFM2 SLC7A11 22/4885VDAC2 2807/4885HIF1A 1446/4885
US-20200138829-A1 METHODS OF CANCER TREATMENT AIFM2, GPX4, DDIT3 SLC7A11 61/4885VDAC2 2675/4885HIF1A 153/4885
US-20080299076-A1 Compunds and compositions that cause non-apoptotic cell death and uses thereof BAD, CASP3, BAX SLC7A11 2266/4885VDAC2 801/4885HIF1A 910/4885
US-20070161644-A1 Erastin analogs and uses thereof ERAP2, ERAP1, ERAL1 SLC7A11 1250/4885VDAC2 3980/4885HIF1A 928/4885
US-10975069-B2 Sigma-2 receptor ligand drug conjugates as antitumor compounds, methods of synthesis and uses thereof SIGMAR1, TMEM97, MSR1 SLC7A11 14/4885VDAC2 3218/4885HIF1A 1661/4885
US-20210221805-A1 SIGMA-2 RECEPTOR LIGAND DRUG CONJUGATES AS ANTITUMOR COMPOUNDS, METHODS OF SYNTHESIS AND USES THEREOF SIGMAR1, TMEM97, AIFM2 SLC7A11 22/4885VDAC2 2807/4885HIF1A 1446/4885
US-20200123149-A1 SIGMA-2 RECEPTOR LIGAND DRUG CONJUGATES AS ANTITUMOR COMPOUNDS, METHODS OF SYNTHESIS AND USES THEREOF SIGMAR1, TMEM97, AIFM2 SLC7A11 20/4885VDAC2 2682/4885HIF1A 1193/4885
US-20230226185-A1 METHODS AND COMPOSITIONS FOR INDUCING FERROPTOSIS IN VIVO AIFM2, GPX4, SLC40A1 SLC7A11 44/4885VDAC2 2370/4885HIF1A 168/4885
US-20240207270-A1 COMPOUNDS AND COMPOSITIONS FOR MODULATING LIPID METABOLISM CPT2, PC, SREBF2 SLC7A11 906/4885VDAC2 553/4885HIF1A 726/4885
US-10344029-B2 Sigma-2 receptor ligand drug conjugates as antitumor compounds, methods of synthesis and uses thereof SIGMAR1, TMEM97, FFAR2 SLC7A11 2569/4885VDAC2 4750/4885HIF1A 4314/4885
US-11541116-B1 Methods and compositions for inducing ferroptosis in vivo AIFM2, GPX4, SLC40A1 SLC7A11 44/4885VDAC2 2370/4885HIF1A 168/4885

“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.