lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FFYZVOFGKWYSEI-NRJIIXGOSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2751.23
Compound (SMILES): C=CCCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MXWAUOAUKQOOQH-QIUKSTIKSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2751.23
Compound (SMILES): C=CCCCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BVQAOGONPRCREY-QKFWTJERSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 2735.27
Compound (SMILES): C=CCCCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JWEBQJNXISLXJU-QIUKSTIKSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2751.23
Compound (SMILES): C=CCCCCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FFYZVOFGKWYSEI-QIUKSTIKSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2751.23
Compound (SMILES): C=CCCCCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FMVJHYQQNCBSFY-QIUKSTIKSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2736.21
Compound (SMILES): C=CCCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RRMBSCFUEIGILM-QIUKSTIKSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2751.23
Compound (SMILES): CCCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CEQZALRKUUZTFE-RCWCRCCRSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2737.29
Compound (SMILES): C=CCCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UWMVUCPWMYUULF-UROLWSHUSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2749.3
Compound (SMILES): CCCCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IDAGENLYTAERSI-UROLWSHUSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2751.31
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IQQXNJHXVWMNHT-LZMREZHPSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 2727.29
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OAMZUKDCYLONDM-VRQTWQBTSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2789.36
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KHOGPIHSJWBOGR-SYJORPPISA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2741.32
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MJWHRZJTMODKII-KYLBWWCWSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 2760.32
Compound (SMILES): CCCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZIROFXLYGMYGTF-SYJORPPISA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 2745.35
Compound (SMILES): C=CCCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PLCRLPPNARMADY-DLVHQMIOSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2769.37
Compound (SMILES): CCCCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCCCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QLSSCUIHKCKFFY-DLVHQMIOSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 2773.4
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QYJSKTQZPURXPL-MRKUDSKBSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 2766.37
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SUTSHNBNSBJOJB-SWEPQLRCSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2814.41
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1
InChIKey: MYNZGQDLFHVZAO-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 348.43, ALogP 2.79, HBA 6, HBD 4, PSA 117.34, QED 0.25
Compound (SMILES): C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21
InChIKey: NKRAIOQPSBRMOV-NRMKKVEVSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in Zika virus GZ01/2016 infected in African green monkey Vero cells assessed as antiviral activity measured 48 hrs post infection by plaque assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 290.28, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.5
Compound (SMILES): Nc1ccn([C@H]2CC[C@@H]([C@@H](F)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: XWDUBJCSVAGKQU-ARDNSNSESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta assessed as incorporation of [alpha-32P]dCTP up to 1mM preincubated for 30 mins by whatman DE81 paper binding assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 469.15, ALogP 0.14, HBA 11, HBD 5, PSA 229.96, QED 0.32
Compound (SMILES): O=C(O)C1=Cc2c(ccc(Cl)c2Oc2ccccc2)OC1C(F)(F)F
InChIKey: HVQDIKGNRQZLDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.71, ALogP 4.92, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CC(C)c1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: YLFNWMQTBJLEDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.69, ALogP 4.25, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: QGCKNIAMHUUUDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.72, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CCCc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: ADUDQKMQQHYYGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.69, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CC(C)Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: VFGSNLRSCYUGNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 334.72, ALogP 4.33, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(C)CCc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: XCHKYZONRHDRBY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 348.75, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(C)CSc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: YBUPKAFNJNXZCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 366.79, ALogP 4.88, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CC(C)CN(C)c1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: NTNQMVISBBFDRT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.76, ALogP 4.22, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCC(CC)COc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: WBPWGFWTMGWTGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 378.77, ALogP 4.95, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): Cc1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: ZHRMSIDYCXFKFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 292.64, ALogP 3.44, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCc1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: PXUXFWBDDCARPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 66700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 306.67, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): Nc1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: OZERBFUVMQXKMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.63, ALogP 2.71, HBA 3, HBD 2, PSA 72.55, QED 0.78
Compound (SMILES): CCOc1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: RAUHJZIFSGEZOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.67, ALogP 3.53, HBA 3, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): O=C(O)C1=Cc2c(ccc(Cl)c2Sc2ccccc2)OC1C(F)(F)F
InChIKey: VQCXRIZAWVJTQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 386.78, ALogP 5.28, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(O)C1=Cc2c(ccc(Cl)c2-c2ccccc2)OC1C(F)(F)F
InChIKey: GVZQSPAADZTMEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 354.71, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Cc1ccccc1-c1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: VRVDZPBFYOIWQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.74, ALogP 5.11, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)c(OCC3CCCC3)c(Cl)c2OC1C(F)(F)F
InChIKey: AOXONZFWDHPDFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 < 140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 411.2, ALogP 5.35, HBA 3, HBD 1, PSA 55.76, QED 0.73
Compound (SMILES): CCC(CC)COc1c(Cl)cc2c(c1Cl)OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: OBUDAKFQDWSDSX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 < 140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 413.22, ALogP 5.6, HBA 3, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CC(C)(C)Oc1c(Cl)cc2c(c1Cl)OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: MRIWPBYTIDFBLK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 < 140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 385.17, ALogP 4.96, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)c(OCC3CCCCC3)c(Cl)c2OC1C(F)(F)F
InChIKey: IYNNULVHDYXAQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.23, ALogP 5.74, HBA 3, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CCN(C)Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: SLCHLEMDQSMYSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.74, ALogP 3.58, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CC(C)N(C)Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: CHVDZCLOELVALQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 363.76, ALogP 3.97, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CC1CCC(C)N1Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: KKFMRZKIVBGQGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 389.8, ALogP 4.5, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CC(C)N(c1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2)C(C)C
InChIKey: YOHLWAAJAOZBKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.79, ALogP 4.75, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CC1CCCC(C)N1Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: IUALIHPRDXWTSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.83, ALogP 4.89, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: QGCKNIAMHUUUDI-GFCCVEGCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 334.72, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CCCc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: ADUDQKMQQHYYGO-GFCCVEGCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 320.69, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCCc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: ADUDQKMQQHYYGO-LBPRGKRZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.69, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CC(C)Cc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: VFGSNLRSCYUGNT-CYBMUJFWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 334.72, ALogP 4.33, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(C)Cc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: VFGSNLRSCYUGNT-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.72, ALogP 4.33, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(C)CSc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: YBUPKAFNJNXZCU-CYBMUJFWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 366.79, ALogP 4.88, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CC(C)CSc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: YBUPKAFNJNXZCU-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.79, ALogP 4.88, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CC(C)CN(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: NTNQMVISBBFDRT-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.76, ALogP 4.22, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CC(C)CN(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: NTNQMVISBBFDRT-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 363.76, ALogP 4.22, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CC(C)CCc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: XCHKYZONRHDRBY-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 348.75, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(C)CCc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: XCHKYZONRHDRBY-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 348.75, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCCC(=O)OC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1
InChIKey: AWMUEPRBJHHPLK-YIEJCQFMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 358.52, ALogP 5.58, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCCC=C1[C@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UPJODXGWEXHPEK-DQXCSHPPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes determined by radiometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCCCCC(=O)OC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1
InChIKey: DEPNSVUJQBAWAC-BKCLIDBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 386.58, ALogP 6.36, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): C[C@]12CCCC(OC(=O)c3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: SOAKSQSCHWRAQX-NRUSOEPOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.54, ALogP 6.09, HBA 3, HBD 0, PSA 43.37, QED 0.57
Compound (SMILES): CC(=O)OC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1
InChIKey: JOCAVHYPYYQCLX-CPSBXNMUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.47, ALogP 4.8, HBA 3, HBD 0, PSA 43.37, QED 0.65
Compound (SMILES): CC(=O)OC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(CO)CCC1
InChIKey: HOBIAXIOWGPKND-XUHKJIGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 346.47, ALogP 3.77, HBA 4, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: FITTWLFIFVRTBR-HDOZPKFNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: FITTWLFIFVRTBR-ZEHJPDPISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes determined by radiometric assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](O)CCC[C@]43C)[C@@H]1CCC2=O
InChIKey: UTCSOFZAESZNST-HDOZPKFNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(=O)OC1CCC[C@]2(C)C1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIKey: WJINZNWBMZDWPK-JNRYQWNNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): CC(=O)OC1CCC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WJINZNWBMZDWPK-PMHKEBCQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): CC(=O)OC1CCC[C@@]2(CO)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VSJZHRQZVXIRAK-JNRYQWNNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.47, ALogP 3.42, HBA 4, HBD 1, PSA 63.6, QED 0.61
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H](O)CCC[C@]43C)[C@@H]1CCC2=O
InChIKey: UTCSOFZAESZNST-ZEHJPDPISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H](O)CCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: HGXZNIOSVPOXRE-ZEHJPDPISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes determined by radiometric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](O)CCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: HGXZNIOSVPOXRE-HDOZPKFNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes determined by radiometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): C[C@H]1CCC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HSUISQXHUBLXMD-KYOGTECMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 286.46, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CC[C@H]1CCC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PRIOAUOJGJMPEM-JPHGXWTRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.49, ALogP 5.54, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCC[C@H]1CCC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WBJFQBZYFHPGPY-AHFNSMAVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 314.51, ALogP 5.93, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): C[C@]12CCCC(=O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OGXWKHLUSIUVRP-QTUVYZQZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 288.43, ALogP 4.17, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H](O)C(=O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UXTAKINVUOEXAI-ZTWNCRQDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 304.43, ALogP 3.14, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): CC1=NO[C@@H]([C@@H]2CCCN2)C1
InChIKey: SPJFAHGKPNJTEC-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 154.21, ALogP 0.9, HBA 3, HBD 1, PSA 33.62, QED 0.61
Compound (SMILES): CC1=NO[C@H]([C@@H]2CCCN2)C1
InChIKey: SPJFAHGKPNJTEC-YUMQZZPRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 154.21, ALogP 0.9, HBA 3, HBD 1, PSA 33.62, QED 0.61
Compound (SMILES): CC1=NO[C@@H]([C@@H]2CCCN2C)C1
InChIKey: UPEAJKMAKIXYFZ-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 168.24, ALogP 1.25, HBA 3, HBD 0, PSA 24.83, QED 0.59
Compound (SMILES): BrC1=NO[C@@H]([C@@H]2CCCN2)C1
InChIKey: BUAOTVHPQXTFOP-NTSWFWBYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 219.08, ALogP 1.24, HBA 3, HBD 1, PSA 33.62, QED 0.72
Compound (SMILES): CN1CCC[C@H]1[C@H]1CC(Br)=NO1
InChIKey: HQIUWJQPBRHHAF-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 233.11, ALogP 1.58, HBA 3, HBD 0, PSA 24.83, QED 0.69
Compound (SMILES): COC1=NO[C@@H]([C@@H]2CCCN2)C1
InChIKey: IWHMHIGCZDANJP-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 170.21, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.62
Compound (SMILES): COC1=NO[C@H]([C@@H]2CCCN2)C1
InChIKey: IWHMHIGCZDANJP-BQBZGAKWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 170.21, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.62
Compound (SMILES): COC1=NO[C@@H]([C@@H]2CCCN2C)C1
InChIKey: ZEDLJHYUUZMPBO-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 184.24, ALogP 0.83, HBA 4, HBD 0, PSA 34.06, QED 0.61
Compound (SMILES): CN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: FXFWLGLXQDHULE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 551.54, ALogP 5.01, HBA 7, HBD 1, PSA 60.42, QED 0.46
Compound (SMILES): CCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: HGCCDPILHOOZPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 565.57, ALogP 5.4, HBA 7, HBD 1, PSA 60.42, QED 0.42
Compound (SMILES): CC(C)N1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: BYFVNPPBJXPELG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 579.59, ALogP 5.79, HBA 7, HBD 1, PSA 60.42, QED 0.38
Compound (SMILES): CC(C)CN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: IBGHJRNYLZKHRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 593.62, ALogP 6.04, HBA 7, HBD 1, PSA 60.42, QED 0.35
Compound (SMILES): CCC(CC)N1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: ICSWMFYHORSGPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 607.65, ALogP 6.57, HBA 7, HBD 1, PSA 60.42, QED 0.31
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCN(C4CC4)CC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: VARATGTYNUKROK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 577.58, ALogP 5.54, HBA 7, HBD 1, PSA 60.42, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCN(C4CCC4)CC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: AZRVHUILULJHOJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 591.6, ALogP 5.93, HBA 7, HBD 1, PSA 60.42, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCN(C4CCCC4)CC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: AFFXSFAWMDBWFI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 605.63, ALogP 6.32, HBA 7, HBD 1, PSA 60.42, QED 0.34
Compound (SMILES): COCCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: NPICNXRKKUTWHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 595.59, ALogP 5.03, HBA 8, HBD 1, PSA 69.65, QED 0.38
Compound (SMILES): N=C(N)N/N=C/c1cccc([N+](=O)[O-])c1O
InChIKey: PCNNLOVIGMCHFN-NYYWCZLTSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 223.19, ALogP 0.12, HBA 5, HBD 4, PSA 137.63, QED 0.25
Compound (SMILES): CCOP(=O)([O-])C(=O)NC1CCCCC1.[Li+]
InChIKey: UNVAKRAJEPVVLT-UHFFFAOYSA-M
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 235.22, ALogP 2.25, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.[Na+]
InChIKey: AYPFGFGBDODFHI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to inhibit specific binding of [125I]- -ET-1 to human GH cells which express endothelin B receptor
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 614.52, ALogP 4.53, HBA 9, HBD 2, PSA 136.42, QED 0.23
Compound (SMILES): Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(CO)cn2)cc1.[Na+]
InChIKey: GWPBVPACOMPQDI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to inhibit specific binding of [125I]- -ET-1 to human GH cells which express endothelin B receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 549.65, ALogP 4.29, HBA 9, HBD 2, PSA 136.42, QED 0.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])c2ccccc12)C(C)C.O=CO
InChIKey: DWZKVZIEZUBMEP-XITGISAOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 443.5, ALogP 1.94, HBA 6, HBD 4, PSA 142.47, QED 0.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: HUHOTPSRCXSNGF-BDURURIASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 493.57, ALogP -0.76, HBA 8, HBD 7, PSA 204.91, QED 0.06
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NC1CCCc2ccccc21)C(C)C.O=CO
InChIKey: YYEAUEOEXBQHOM-PPQRMFFESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 532.65, ALogP 0.29, HBA 7, HBD 6, PSA 192.88, QED 0.07
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NNc1ccccc1)C(C)C
InChIKey: NUANDDLZGWEIRT-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 493.57, ALogP -0.76, HBA 8, HBD 7, PSA 204.91, QED 0.06
Compound (SMILES): C[S@+]([O-])CCCCN=C=S
InChIKey: SUVMJBTUFCVSAD-JTQLQIEISA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30904
Assay: Inhibition of recombinant rat MIF expressed in Escherichia coli BL21 (DE3) assessed as reduction in tautomerase activity using L-dopachrome carboxy-methyl ester as substrate by spectrophotometry
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 177.29, ALogP 1.25, HBA 3, HBD 0, PSA 35.42, QED 0.27
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC4([S+](=N)([O-])c5ccccc5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: YMTFUICXXYKKFQ-SFYOVDSCSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 509.76, ALogP 6.79, HBA 4, HBD 3, PSA 87.37, QED 0.37