lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: LOGSBACCMCSGPF-YOEHRIQHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.65, ALogP 2.37, HBA 7, HBD 4, PSA 133.05, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: BXPQIAVWFZXLFI-LRDDRELGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 526.07, ALogP 2.89, HBA 7, HBD 4, PSA 133.05, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: NQPVYHWCSWOQOG-LRDDRELGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 570.52, ALogP 3, HBA 7, HBD 4, PSA 133.05, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: XRDWNRBIEZYTNT-LRDDRELGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 617.52, ALogP 2.84, HBA 7, HBD 4, PSA 133.05, QED 0.22
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: OLXADMIIJQLPLH-ZHMDOOKASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of biotinyl-Smac from His-tagged human recombinant cIAP-1 BIR3 domain (250-350) after overnight incubation by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 525.69, ALogP 1.97, HBA 6, HBD 3, PSA 103.01, QED 0.5
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: NYKDSKBIFUEWIT-LFQPHHBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.55, ALogP 3.45, HBA 3, HBD 2, PSA 75.43, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)NCCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UOPVQTAMKYCRBE-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 840.98, ALogP 3.95, HBA 8, HBD 9, PSA 262.94, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OUGONPIBNDBFDE-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 818.97, ALogP 3.06, HBA 8, HBD 9, PSA 262.94, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PNLZECNORCXWAI-ZQWQDMLBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 862.99, ALogP 4.41, HBA 8, HBD 9, PSA 262.94, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IPCYTZBCFJQCQL-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 812.93, ALogP 3.17, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JLFBZRXGVZBQNU-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 736.83, ALogP 1.1, HBA 8, HBD 9, PSA 276.93, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UIDOTSRLRNFLFJ-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 826.95, ALogP 2.93, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GNCTXZCRPJHAQB-ORYMTKCHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 792.93, ALogP 2.53, HBA 8, HBD 9, PSA 262.94, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Cl)cc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PBHDQMJUUFTWND-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 881.81, ALogP 4.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1cccc(Cl)c1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEPCITQVDPCOKI-YRCZKMHPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 881.82, ALogP 4.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1cccc(Cl)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LPACLEPUQLVYSR-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 847.37, ALogP 3.91, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UZZBHBNSFDDXHE-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 880.92, ALogP 4.27, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)c1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IQFNRDXDLOGPDP-BQYLNSIHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 855.01, ALogP 4.38, HBA 8, HBD 9, PSA 262.94, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1Br)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LONLJPPGRLKXBS-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 891.82, ALogP 4.02, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UUOABMMWVXIMCN-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 880.92, ALogP 4.27, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SPWDEJAEMUUQJD-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 847.37, ALogP 3.91, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): Cc1ccccc1/N=C(/S)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SKYYDNPZYTUAFI-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 843.02, ALogP 3.95, HBA 8, HBD 9, PSA 246.2, QED 0.03
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](N3C=NC4C(=O)N=C(N)N=C43)C[C@@H]1O)OC2
InChIKey: JITUGLJBUCFZNS-ASNUNVROSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.36, ALogP 0.47, HBA 11, HBD 2, PSA 157.63, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC/N=C(\S)Nc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PZSDPBJIFNEWSH-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 863.44, ALogP 4.48, HBA 8, HBD 9, PSA 246.2, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC/N=C(\S)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OKEGIDZDURUXBC-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 863.44, ALogP 4.48, HBA 8, HBD 9, PSA 246.2, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1c(Cl)cccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KHWZCRXHFHMMTG-YRCZKMHPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 881.82, ALogP 4.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UJDLCWLDOCNQKH-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 880.92, ALogP 4.27, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PNHJCRWPNGBGJB-ZQWQDMLBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 862.99, ALogP 4.41, HBA 8, HBD 9, PSA 262.94, QED 0.05
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](N3CC(/C=C/Br)C(=O)NC3=O)C[C@@H]1O)OC2
InChIKey: UDWOLYHOUMANKY-PCPPVXDQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.27, ALogP 2.58, HBA 8, HBD 2, PSA 123.63, QED 0.57
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIKey: OMJHRNDSKIJAMX-SYRLMVSXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 424.35, ALogP 1.54, HBA 9, HBD 2, PSA 129.08, QED 0.71
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIKey: DBYXXPDVBXGZQA-XDBDKROASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.31, ALogP 1.37, HBA 9, HBD 2, PSA 129.08, QED 0.7
Compound (SMILES): Cc1ccc(C)c(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)c1
InChIKey: CCNUHRBZPSRBGO-PVCWFJFTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.6, ALogP 4.07, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HHHCHMWEUVMQER-STJKYJJHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 427.5, ALogP 1.92, HBA 6, HBD 4, PSA 116.76, QED 0.48
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: JVHYJYRMDZDSFP-HCQDFYHWSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition of rat plasma renin activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 890.09, ALogP 4.05, HBA 10, HBD 9, PSA 253.07, QED 0.05
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O
InChIKey: QXTJWKGAYDYVPT-OLPQHFNPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 753.94, ALogP 1.7, HBA 9, HBD 7, PSA 212.26, QED 0.09
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIKey: URGZJJZACMROIV-XJBRGVOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against man (human) plasma renin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 826.05, ALogP 3.43, HBA 10, HBD 6, PSA 212.7, QED 0.1
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HVJKKUSHHCSGEI-XKDADYKASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 885.07, ALogP 3.97, HBA 10, HBD 8, PSA 237.28, QED 0.05
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: QWBOCOHZLMYOIA-PTQLHCGHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of man plasma renin activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 841.02, ALogP 2.3, HBA 11, HBD 9, PSA 265.96, QED 0.07
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C
InChIKey: OBRHZWCYAVPXND-AJUYTZQHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of man plasma renin activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 837.03, ALogP 3.39, HBA 10, HBD 8, PSA 237.28, QED 0.06
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GDWNAJGFHLZQOE-XRSSCVGRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against man (human) plasma renin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 812.02, ALogP 3.09, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(SCCC(N)=O)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O)[C@@H](C)O
InChIKey: QCTGMXVVKPQUMV-BLOFYBOVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to inhibit OT-induced inositol phosphate accumulation was determined in CHO cells expressing the human OT receptor
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1378.43
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIKey: WHOPFGFKWFYQSR-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against man (human) plasma renin
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 747.98, ALogP 2.59, HBA 8, HBD 8, PSA 223.26, QED 0.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIKey: FMSNHXJMQQDQDP-CXZRMZRFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 763.97, ALogP 2.95, HBA 9, HBD 8, PSA 232.49, QED 0.08
Compound (SMILES): Cc1cn(CC[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: NCTOIMQJTKGFPX-LPEHRKFASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 350.26, ALogP -1.14, HBA 7, HBD 4, PSA 151.08, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: BTIJRGLHWQSSBG-CXZRMZRFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 763.97, ALogP 2.65, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C
InChIKey: DLVFMDJVJLFXDL-JLVLYQIOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against man (human) plasma renin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 860.11, ALogP 3.18, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: VAFZPVTYYFBEQS-AXBVTYBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against man (human) plasma renin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 767.97, ALogP 1.62, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): CCC[C@H](N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC(C)C
InChIKey: XQQBRFKXMJQQJG-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against man (human) plasma renin
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 747.98, ALogP 2.29, HBA 10, HBD 7, PSA 212.26, QED 0.08
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: CPDZFNQNOYQHDH-XLBJILASSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 544.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)C(=O)NC(=O)NN1CCOCC1
InChIKey: GMUXXTCOBZDVFS-DJCCSWQUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Compound is evaluated for inhibitory potency against cathepsin L
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 585.73, ALogP 2.13, HBA 8, HBD 4, PSA 145.94, QED 0.28
Compound (SMILES): O=C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)NN1CCOCC1
InChIKey: FTIOVWREOPMZPW-KJVOBPOCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Compound is evaluated for inhibitory potency against cathepsin L
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 619.74, ALogP 2.32, HBA 8, HBD 4, PSA 145.94, QED 0.23
Compound (SMILES): O=C(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccc2ccccc2c1)NN1CCOCC1
InChIKey: PCJKSKCBOVMYIJ-AXSJAOQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Compound is evaluated for inhibitory potency against cathepsin L
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 719.86, ALogP 4.63, HBA 8, HBD 4, PSA 145.94, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NCEZLTGXSCIBMC-KRCBVYEFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type A receptor of guinea pig pancreatic membranes
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 779.89, ALogP 2.57, HBA 9, HBD 8, PSA 260.14, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: XGGKOFXFPUUUAC-FKBYEOEOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type A receptor of guinea pig pancreatic membranes
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 632.72, ALogP 1.84, HBA 8, HBD 7, PSA 231.04, QED 0.15
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: OARVGPYQJRLYFE-IOSLPCCCSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.21, ALogP -0.97, HBA 14, HBD 6, PSA 268.13, QED 0.22
Compound (SMILES): CC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: DJKJNQXZDZNJFO-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 854.96, ALogP 3.46, HBA 9, HBD 9, PSA 280.01, QED 0.04
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: DFEYLEJPVYHCDP-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 854.96, ALogP 3.46, HBA 9, HBD 9, PSA 280.01, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DOABBONQBBUCRN-YRCZKMHPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 857.92, ALogP 3.16, HBA 10, HBD 9, PSA 306.08, QED 0.03
Compound (SMILES): COC(=O)c1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: PRRXSIHCBMVPMH-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 870.96, ALogP 3.04, HBA 10, HBD 9, PSA 289.24, QED 0.04
Compound (SMILES): COC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: YJMMQRORYCUFDF-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 870.96, ALogP 3.04, HBA 10, HBD 9, PSA 289.24, QED 0.04
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VPUXVVVESQSCDH-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 870.96, ALogP 3.04, HBA 10, HBD 9, PSA 289.24, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SZOFWXBIAXWSAL-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 857.92, ALogP 3.16, HBA 10, HBD 9, PSA 306.08, QED 0.03
Compound (SMILES): CCOC(=O)P(=O)(O)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIKey: CTSDERUTWFGEEA-AADRLYINSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 783.98
Compound (SMILES): COC(=O)P(=O)([O-])OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O.[Na+]
InChIKey: DMQHZRPSKRGOHF-XPJQIEDRSA-M
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 769.96
Compound (SMILES): COc1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: KIKLUNVCYSNJTN-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 842.95, ALogP 3.26, HBA 9, HBD 9, PSA 272.17, QED 0.06
Compound (SMILES): COc1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: YFVZDSGNSVLRAX-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 842.95, ALogP 3.26, HBA 9, HBD 9, PSA 272.17, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)N[C@@H](CC(=O)NCCCc1cccc2ccccc12)C(=O)O
InChIKey: ITJHFUARCQOOJL-CAHTXNBRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding to biotinylated phosphopeptide
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 740.75, ALogP 3.56, HBA 11, HBD 5, PSA 229.52, QED 0.09
Compound (SMILES): CCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VGQDAFRILWAFTH-QKDODKLFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 581.71, ALogP 3.72, HBA 7, HBD 3, PSA 139.9, QED 0.2
Compound (SMILES): CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: AWPCEFCYGSDQEV-FKBYEOEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 539.7, ALogP 2.25, HBA 7, HBD 3, PSA 147.74, QED 0.23
Compound (SMILES): CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: FCKQIMLEBWSREL-SDHOMARFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 575.73, ALogP 3.09, HBA 7, HBD 3, PSA 147.74, QED 0.22
Compound (SMILES): Nc1cc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: DUCXWDWEQQGOTG-LKEWCRSYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 284.7, ALogP 0.31, HBA 7, HBD 3, PSA 106.42, QED 0.69
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIKey: WDDPHFBMKLOVOX-DXTOWSMRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: HFSAXNQIQLDYSJ-HGSNICGGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]phosphopeptide binding to Src SH2 domain.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 804.7, ALogP -0.54, HBA 11, HBD 11, PSA 369.66, QED 0.05
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O)Cc1ccccc1
InChIKey: DTIXJGKGLGLFPS-GKXKVECMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the binding affinity of Opioid receptor mu 1 by displacing the radioligand [3H]DAMGO from rat brain membrane
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 593.68, ALogP 0.56, HBA 7, HBD 5, PSA 182.37, QED 0.24
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(N)=O
InChIKey: XFCUYYUFEKZYMF-SDHOMARFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was evaluated for its potency to inhibit the interaction between Growth factor receptor bound protein 2 and phosphotyrosine-containing peptides derived from Shc Y317
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 686.62, ALogP -0.14, HBA 10, HBD 9, PSA 295.72, QED 0.07
Compound (SMILES): C[C@@](Cc1ccc(OP(=O)(O)O)cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: CKYOLFFASNEHIT-WBXFWKJNSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was evaluated for its potency to inhibit the interaction between Growth factor receptor bound protein 2 and phosphotyrosine-containing peptides derived from Shc Y317
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 780.62, ALogP 0.01, HBA 11, HBD 10, PSA 342.25, QED 0.06
Compound (SMILES): C[C@@](Cc1ccc(C(=O)O)cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZSFMNJDMACNKQW-CAHKVJEUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was evaluated for its potency to inhibit the interaction between Growth factor receptor bound protein 2 and phosphotyrosine-containing peptides derived from Shc Y317
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 728.65, ALogP 0.24, HBA 10, HBD 9, PSA 312.79, QED 0.07
Compound (SMILES): C[C@@](Cc1ccc(CC(=O)O)cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RYYRPAZGAHMZGP-YGIZDMHFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was evaluated for its potency to inhibit the interaction between Growth factor receptor bound protein 2 and phosphotyrosine-containing peptides derived from Shc Y317
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 742.68, ALogP 0.17, HBA 10, HBD 9, PSA 312.79, QED 0.06
Compound (SMILES): C[C@@](Cc1ccc(O)cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HDNBNIBFHHHJHI-WBXFWKJNSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was evaluated for its potency to inhibit the interaction between Growth factor receptor bound protein 2 and phosphotyrosine-containing peptides derived from Shc Y317
Measurement: IC50 = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 700.64, ALogP 0.25, HBA 10, HBD 9, PSA 295.72, QED 0.07
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(N)=O
InChIKey: VFFIMVRXRYNDCN-SDHOMARFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was evaluated for its potency to inhibit the interaction between Growth factor receptor bound protein 2 and phosphotyrosine-containing peptides derived from Shc Y317
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 766.59, ALogP -0.38, HBA 11, HBD 10, PSA 342.25, QED 0.06
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)CBr)cc1)C(=O)O
InChIKey: VQMBCBNQSJJEQQ-CUPIEXAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory activity against Opioid receptor mu 1 using [3H]DAMGO
Measurement: IC50 > 5390 nM (pChEMBL 5.26800012588501)
Descriptors: MW 770.68, ALogP 3.09, HBA 7, HBD 6, PSA 191.16, QED 0.11
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)CBr)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NETOGJSVDFJINZ-CUPIEXAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory activity against Opioid receptor mu 1 using [3H]DAMGO
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 770.68, ALogP 3.09, HBA 7, HBD 6, PSA 191.16, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BEWRSNPNTWYECL-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 857.92, ALogP 3.16, HBA 10, HBD 9, PSA 306.08, QED 0.03
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(CC(N)=O)=C3NCC(N)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIKey: OYDLSDANBNZGBF-DDHHXSRISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 717.99
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(/C=C/CO)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIKey: WJCQPIOXHZCUQC-YGUKEKNFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 659.95
Compound (SMILES): C=CC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: VRZADLCUITXBCL-WNJKXWAASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 501.63
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(Cl)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: ZRFRWUCRIWPKOI-JCLLXNLSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.31
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(Br)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: GJCJARHLMQOCIA-JCLLXNLSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 668.76
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: UDGSGDOQYSIASD-OLRBHWFLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 665.96
Compound (SMILES): CC#CC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: GBCIJBJNVOHBEI-IAZDFEAMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 641.94
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccsc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIKey: LGOFNBHNMDWVIU-GUSCMUATSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 686.01
Compound (SMILES): C=CCC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: UEFKFSSVVPRGNQ-IAZDFEAMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 643.95
Compound (SMILES): CC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: YKSJMIOEHSPSBW-VCDUZZEYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 617.91
Compound (SMILES): C=CCNC1=CS(=O)(=O)O[C@@]12[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: CREIXPYZIPNVNX-YEPCPMPXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 643.95
Compound (SMILES): COC(=O)/C=C/C1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: BSUSHOQQCFXHCW-ZUDXKBELSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 687.96
Compound (SMILES): C=CC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: SNMFKAHHODTTJY-VCDUZZEYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 615.9
Compound (SMILES): CCOC(=O)/C=C/C1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: UUEKXKBLHRMILL-ZUDXKBELSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 687.96
Compound (SMILES): COC(=O)/C=C/C1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: XUMUOCKGHSNBLH-FDKAHBIZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 673.93
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(I)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIKey: BIRHRYKGIRQHAT-GQNXAPNHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 729.78
Compound (SMILES): CC1=C(c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O
InChIKey: AYDMSLLRSYVYSO-RRFJBIMHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit the thymidylate synthase from murine leukemia L1210 cells was determined and expressed as inhibition constant(Ki)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 478.35, ALogP 0.15, HBA 9, HBD 4, PSA 185.22, QED 0.43
Compound (SMILES): CC1=C(C)C(=O)C(c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)=CC1=O
InChIKey: POWXBBNMDWEACG-BFHYXJOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit the thymidylate synthase from murine leukemia L1210 cells was determined and expressed as inhibition constant(Ki)
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 442.32, ALogP -0.83, HBA 9, HBD 4, PSA 185.22, QED 0.33
Compound (SMILES): CCOC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIKey: CCIRNXXUWFWJAR-KBPBESRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.52, ALogP 1.84, HBA 6, HBD 4, PSA 134.86, QED 0.45