lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: QCUMOZWWSNJIHH-GILZCFBMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1822.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)CC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: DJRWAFHLOLGXHH-GILZCFBMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1820.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)CCCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: PZFVLGKDPRXKDF-HUMMYGFGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1848.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)CCCCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: OMZFXJKOKXPUNW-HJVWBCFUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1862.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: MVQAYTZYIGIVBY-UFTKQOFXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1850.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: VVZNWQOGEDSVLY-DYMOOKRDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1864.19
Compound (SMILES): CCC(CC)(NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: NCLFIQTVZXMXGR-HUMMYGFGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1850.17
Compound (SMILES): CCCC(CCC)(NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: QDJIYCCZPUFFJJ-OGOMZNDHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1878.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)CC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: BGAJJBRKNWUYKM-GILZCFBMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1820.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)CCCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: UJFPUZYTXJNJRR-HUMMYGFGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1848.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)CCCCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: PLVRUSGFIVZDKO-HJVWBCFUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1862.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: CWWCCESEUORKQB-AGNWCVJKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1850.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: ZATZGYYKXUOFDZ-ZECGRNMRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1864.19
Compound (SMILES): CCC(C)(NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: NTAIBVLHBFVHOS-FMZJDQQBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1836.14
Compound (SMILES): CCC(CC)(NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: PPMARJUWOHYRTM-HUMMYGFGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 1850.17
Compound (SMILES): CCCC(CCC)(NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: JENNWJUBRFQDHR-OGOMZNDHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1878.22
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: LBZMGFMIRYMDNB-ZJXZEEHCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 1922.24
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: GVIRJSRJRJCCJE-HCYVKCTOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO cells
Measurement: Ki = 0.02818 nM (pChEMBL 10.550000190734863)
Descriptors: MW 1940.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells assessed as decrease in intracellular cAMP level measured after 1 hr by LANCE ultra cAMP assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 1809.07
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1
InChIKey: ZYVPPMWBVIQPPH-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition human liver MAOA activity
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 333.32, ALogP 2.25, HBA 5, HBD 1, PSA 84.67, QED 0.93
Compound (SMILES): Cc1cc(-c2ccc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)on1
InChIKey: RASQBUHDLSRYGI-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition human liver MAOA activity
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 358.33, ALogP 3.21, HBA 7, HBD 1, PSA 93.63, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)on1
InChIKey: DRXNKVLCADIDHI-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition human liver MAOA activity
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 343.32, ALogP 2.41, HBA 7, HBD 0, PSA 86.28, QED 0.72
Compound (SMILES): Cc1cn(C[C@H]2CN(c3ccc(-c4cc(C)no4)c(F)c3)C(=O)O2)nn1
InChIKey: UYUSCBFTOMYJQX-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition human liver MAOA activity
Measurement: Ki = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.35, ALogP 2.71, HBA 7, HBD 0, PSA 86.28, QED 0.71
Compound (SMILES): N=C(Nc1ccc2sc(N)nc2c1)c1cccs1
InChIKey: PMJLXZQZFUUSKS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 274.37, ALogP 3.38, HBA 5, HBD 3, PSA 74.79, QED 0.5
Compound (SMILES): N=C(Nc1ccc2nc(N)sc2c1)c1cccs1
InChIKey: DOOGFJOHPWEHOH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 274.37, ALogP 3.38, HBA 5, HBD 3, PSA 74.79, QED 0.5
Compound (SMILES): CCSC(=N)Nc1ccc2sc(N)nc2c1
InChIKey: NXVMLACGHCLFBM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 252.37, ALogP 2.98, HBA 5, HBD 3, PSA 74.79, QED 0.57
Compound (SMILES): CCSC(=N)Nc1ccc2nc(N)sc2c1
InChIKey: ROUITZBECQQTSH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 252.37, ALogP 2.98, HBA 5, HBD 3, PSA 74.79, QED 0.57
Compound (SMILES): N=C(Nc1ccc2sc(NCCc3ccccn3)nc2c1)c1cccs1
InChIKey: YSNNZVROLNMCOZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.51, ALogP 4.84, HBA 6, HBD 3, PSA 73.69, QED 0.33
Compound (SMILES): N=C(Nc1ccc2sc(NCCN3CCOCC3)nc2c1)c1cccs1
InChIKey: SCCBBFJXHRRFRM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 387.53, ALogP 3.54, HBA 7, HBD 3, PSA 73.27, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: VJXOFNUAQFCRFQ-QTCJXMFWSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 984.19, ALogP -1.38, HBA 13, HBD 11, PSA 336.24, QED 0.05
Compound (SMILES): N=C(Nc1ccc2sc(NC3CCN(Cc4ccccc4)CC3)nc2c1)c1cccs1
InChIKey: WIXPEYLZXBBVCS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.63, ALogP 5.87, HBA 6, HBD 3, PSA 64.04, QED 0.26
Compound (SMILES): N=C(Nc1ccc2sc(NC3CCN(Cc4ccc(F)cc4)CC3)nc2c1)c1cccs1
InChIKey: NKTATTDEPZUQAU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.62, ALogP 6.01, HBA 6, HBD 3, PSA 64.04, QED 0.24
Compound (SMILES): CN1CCCC1CCNc1nc2cc(NC(=N)c3cccs3)ccc2s1
InChIKey: IZUZWABUQJOJND-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.56, ALogP 4.69, HBA 6, HBD 3, PSA 64.04, QED 0.43
Compound (SMILES): N=C(Nc1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1
InChIKey: DRFCDCAVGGNYKO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.51, ALogP 4.84, HBA 6, HBD 3, PSA 73.69, QED 0.33
Compound (SMILES): N=C(Nc1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1
InChIKey: NURNOEJZWIKGEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.53, ALogP 3.54, HBA 7, HBD 3, PSA 73.27, QED 0.45
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1)c1cccs1
InChIKey: MPTXKTCXRIUELW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.63, ALogP 5.87, HBA 6, HBD 3, PSA 64.04, QED 0.26
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(Cc4ccc(F)cc4)CC3)sc2c1)c1cccs1
InChIKey: LLCLIFTYTYSUOO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.62, ALogP 6.01, HBA 6, HBD 3, PSA 64.04, QED 0.24
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(CCc4cnc[nH]4)CC3)sc2c1)c1cccs1
InChIKey: AJUMWQHTJSVBPG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.63, ALogP 4.64, HBA 7, HBD 4, PSA 92.72, QED 0.24
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(CCc4ccc(Br)cc4)CC3)sc2c1)c1cccs1
InChIKey: ACTRHEQNZRHTRP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 540.56, ALogP 6.68, HBA 6, HBD 3, PSA 64.04, QED 0.18
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(C4CCOCC4)CC3)sc2c1)c1cccs1
InChIKey: MTWXMNWWNGOHQM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.63, ALogP 4.85, HBA 7, HBD 3, PSA 73.27, QED 0.39
Compound (SMILES): COc1cccc(CN2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)c1
InChIKey: ZRQNLFRRNDWEQD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.66, ALogP 5.88, HBA 7, HBD 3, PSA 73.27, QED 0.23
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)cc1
InChIKey: JKCMRFBLPLIHBN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.66, ALogP 5.88, HBA 7, HBD 3, PSA 73.27, QED 0.23
Compound (SMILES): COC(=O)c1ccc(CN2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)cc1
InChIKey: FHFNDIVJRLHNNN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 505.67, ALogP 5.66, HBA 8, HBD 3, PSA 90.34, QED 0.17
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(Cc4ccc(C(=O)O)cc4)CC3)sc2c1)c1cccs1
InChIKey: RDEJBAAVSOBTGG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS activity
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 491.64, ALogP 5.57, HBA 7, HBD 4, PSA 101.34, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2)C(C)C)CSC1(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: QIYZSNGTDPTWKA-VYSHBIPGSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1030.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)CSC1(C)C)C(C)C)C(N)=O
InChIKey: LXYGCMDJKMGFGW-BJFASDGLSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 837.08, ALogP -0.47, HBA 11, HBD 8, PSA 272.22, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: WWWXJGRJDHCVKW-WEYKVBEASA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 850.16, ALogP 2.09, HBA 10, HBD 7, PSA 229.13, QED 0.08
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)ccc1F
InChIKey: UDYQWYBPZKMONG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 471.86, ALogP 6.8, HBA 3, HBD 1, PSA 51.46, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)ccc1F
InChIKey: OSFSJAGHPCSIGQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 469.43, ALogP 6.89, HBA 3, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)O)ccc1F
InChIKey: XJYTWZYCMOBUAX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 498.32, ALogP 6.77, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)O)ccc1Cl
InChIKey: QRUAZMSCCZUKTQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 470.33, ALogP 7.18, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)ccc1Cl
InChIKey: YMZFTGODPRCRHJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.32, ALogP 7.31, HBA 3, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): COc1ccc(C(=O)O)cc1-n1c(C)ccc1-c1cc(Cl)ccc1OCc1ccccc1
InChIKey: IDECFVWSTAXUAF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.92, ALogP 6.39, HBA 4, HBD 1, PSA 60.69, QED 0.36
Compound (SMILES): CCOc1ccc(C(=O)O)cc1-n1c(C)ccc1-c1cc(Cl)ccc1OCc1ccccc1
InChIKey: FLACNBHIDLYXTK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.95, ALogP 6.78, HBA 4, HBD 1, PSA 60.69, QED 0.31
Compound (SMILES): NS(=O)(=O)[O-].[Na+]
InChIKey: QDWYPRSFEZRKDK-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration reaction
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 97.09, ALogP -1.25, HBA 2, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): COC(=O)C1(c2ccccc2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: FCIMYTUSSJXIBY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 1645 nM (pChEMBL 5.78000020980835)
Descriptors: MW 449.47, ALogP 4.69, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): COC1(c2ccccc2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: KJQMDGZKVORVRS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 421.46, ALogP 5.12, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): O=C(CC(F)(F)F)Nc1cccnc1NCC1CCC(O)(c2ccccc2)CC1
InChIKey: QWQGHUSOGFKBAL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.44, ALogP 4.46, HBA 4, HBD 3, PSA 74.25, QED 0.66
Compound (SMILES): N#CC1(c2ccccc2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: DHLJRRIYTLGGMM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.45, ALogP 5.04, HBA 4, HBD 2, PSA 77.81, QED 0.69
Compound (SMILES): N#CC1(c2ccccc2F)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: BNJMGZZJFFELEK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.44, ALogP 5.18, HBA 4, HBD 2, PSA 77.81, QED 0.61
Compound (SMILES): N#CC1(c2cccc(F)c2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: KINFYPLEHVOHBB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 434.44, ALogP 5.18, HBA 4, HBD 2, PSA 77.81, QED 0.61
Compound (SMILES): N#CC1(c2ccc(F)cc2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: OPNGUKVSDCRTQO-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.44, ALogP 5.18, HBA 4, HBD 2, PSA 77.81, QED 0.61
Compound (SMILES): N#CC1(c2cccc(C(F)(F)F)c2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: DSIDQDOCDHEUBZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 484.44, ALogP 6.05, HBA 4, HBD 2, PSA 77.81, QED 0.49
Compound (SMILES): COC(=O)c1cccc(C2(C#N)CCC(CNc3ncccc3NC(=O)CC(F)(F)F)CC2)c1
InChIKey: IOLUJZGVPDEYNM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 474.48, ALogP 4.82, HBA 6, HBD 2, PSA 104.11, QED 0.56
Compound (SMILES): N#CC1(c2cccc(F)c2F)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: BUYHJEVHIOXVSP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.43, ALogP 5.31, HBA 4, HBD 2, PSA 77.81, QED 0.58
Compound (SMILES): N#CC1(c2ccc(Cl)c(Cl)c2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: XRHXFHKJOPMZEL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.34, ALogP 6.34, HBA 4, HBD 2, PSA 77.81, QED 0.5
Compound (SMILES): N#CC1(c2cccc(Cl)c2Cl)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: FLQZKOMYPKRVQB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 485.34, ALogP 6.34, HBA 4, HBD 2, PSA 77.81, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(Cl)cc(C(=O)O)c1
InChIKey: XWEFTODBEOPIQW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.32, ALogP 7.31, HBA 3, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(Cl)cc(C(=O)O)c1
InChIKey: FBSYAASHNHAVIU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.77, ALogP 7.42, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cc(Br)cc(C(=O)O)c1
InChIKey: UKVIVIFRDGRRMC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.79, ALogP 7.15, HBA 3, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): N#CC1(c2ccccc2Cl)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: DBDJSKACRLEALD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 450.89, ALogP 5.69, HBA 4, HBD 2, PSA 77.81, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(Br)cc(C(=O)O)c1
InChIKey: WDEXQSDQDUYXRR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.77, ALogP 7.42, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): N#CC1(c2ccccc2OC(F)(F)F)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: KFXSKAODBJIOIT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 500.44, ALogP 5.93, HBA 5, HBD 2, PSA 87.04, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIKey: HHYKWHUHHVYRQR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.87, ALogP 7.68, HBA 3, HBD 1, PSA 51.46, QED 0.26
Compound (SMILES): N#CC1(c2ccccc2C(F)(F)F)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: KWCVJAURCBEMIX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 484.44, ALogP 6.05, HBA 4, HBD 2, PSA 77.81, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIKey: AEDRARUZMOPETM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 566.32, ALogP 7.79, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): N#CC1(c2ccccc2C(F)(F)F)CCC(CNc2ncccc2NC(=O)c2ccno2)CC1
InChIKey: GNNDELPJNRLQIM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity at human bradykinin B1 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 469.47, ALogP 5.4, HBA 6, HBD 2, PSA 103.84, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cc(N)cc(C(=O)O)c1
InChIKey: KSOLQCXBTAWVPC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.91, ALogP 5.97, HBA 4, HBD 2, PSA 77.48, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cc(N)cc(C(=O)O)c1
InChIKey: OFERMMQWYSGBQC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 477.36, ALogP 6.07, HBA 4, HBD 2, PSA 77.48, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(N)cc(C(=O)O)c1
InChIKey: GTPLSLNLPZUWKF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 513.34, ALogP 6.35, HBA 4, HBD 2, PSA 77.48, QED 0.29
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(F)ccc2OCc2ccc(F)cc2)c1
InChIKey: IDPLKFAYVYZHGL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.48, ALogP 5.97, HBA 4, HBD 2, PSA 80.56, QED 0.34
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: STRIVCZQEHZQMW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.94, ALogP 6.34, HBA 4, HBD 2, PSA 80.56, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)c1
InChIKey: DRGLQEMUQLOGMT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 492.93, ALogP 6.48, HBA 4, HBD 2, PSA 80.56, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccccc2)c1
InChIKey: KFNSJRMZLKHCIW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 519.4, ALogP 6.45, HBA 4, HBD 2, PSA 80.56, QED 0.29
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2)c1
InChIKey: WCQCKWJBUAENNI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 537.39, ALogP 6.59, HBA 4, HBD 2, PSA 80.56, QED 0.28
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIKey: YWMJHCFRFHOSCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 555.38, ALogP 6.73, HBA 4, HBD 2, PSA 80.56, QED 0.27
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(I)ccc2OCc2ccc(F)cc2F)c1
InChIKey: GESPSXQTBDMTNF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 602.38, ALogP 6.57, HBA 4, HBD 2, PSA 80.56, QED 0.23
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)c1
InChIKey: YBUIBXQVOIZVAW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 508.5, ALogP 6.71, HBA 4, HBD 2, PSA 80.56, QED 0.29
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2)n1-c1cc(NS(C)(=O)=O)cc(C(=O)O)c1
InChIKey: SBBIXBBFHMBMEH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 528.99, ALogP 5.89, HBA 5, HBD 2, PSA 97.63, QED 0.3
Compound (SMILES): CC(=O)N(C)c1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIKey: QZJATAZMNHADHJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 569.4, ALogP 6.75, HBA 4, HBD 1, PSA 71.77, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)cc(N2CCCC2=O)c1
InChIKey: DVSWYEOJWYQBPH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.41, ALogP 6.9, HBA 4, HBD 1, PSA 71.77, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)cc(N2CCCCC2=O)c1
InChIKey: PTDJWTAJFJBKPQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 595.44, ALogP 7.29, HBA 4, HBD 1, PSA 71.77, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)cc(N2CCCS2(=O)=O)c1
InChIKey: ZLTVZRPANFTWRK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.04, ALogP 5.92, HBA 5, HBD 1, PSA 88.84, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)O)cc(N2CCCS2(=O)=O)c1
InChIKey: WZKIBHFVPDREPU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 588.58, ALogP 6.43, HBA 5, HBD 1, PSA 88.84, QED 0.25
Compound (SMILES): COC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: PFCPZEOOHAVZRC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membranes
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.94, ALogP 6.56, HBA 5, HBD 2, PSA 89.79, QED 0.31
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: OWMGOMSSWLIZMB-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 500.96, ALogP 2.97, HBA 7, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccccc3)C[C@H]2C)c(=O)c1=O
InChIKey: UJIWUWSJLOPHBI-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 482.97, ALogP 2.83, HBA 7, HBD 2, PSA 90.98, QED 0.48
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(Cl)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: BNARYZLHRCJGBY-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 517.41, ALogP 3.49, HBA 7, HBD 2, PSA 90.98, QED 0.44
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(Br)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: ZNOZIZQGDZPLFZ-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 561.86, ALogP 3.6, HBA 7, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)c(F)c3)C[C@H]2C)c(=O)c1=O
InChIKey: OGDRYVXEJHZFBB-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 518.95, ALogP 3.11, HBA 7, HBD 2, PSA 90.98, QED 0.44
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccccc3F)C[C@H]2C)c(=O)c1=O
InChIKey: IGWMDXBTNRCDDS-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 500.96, ALogP 2.97, HBA 7, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): O=S(=O)(O)C1NC[C@@H](O)[C@@H]1O
InChIKey: JQOLKMFBRBFUIO-BCDHYOAOSA-N
Target: Glucoamylase, intracellular sporulation-specific (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08019
Assay: Inhibition of yeast alpha-D-glucosidase
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 183.19, ALogP -2.47, HBA 5, HBD 4, PSA 106.86, QED 0.34
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3cccc(F)c3)C[C@H]2C)c(=O)c1=O
InChIKey: YMLQYRUYKNZDCO-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 500.96, ALogP 2.97, HBA 7, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)c1=O
InChIKey: XCIQTOHNVSUVGY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.39, ALogP 3.1, HBA 7, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): CNc1c(Nc2ccccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: VBIHCYZJLGLWHY-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 466.51, ALogP 2.32, HBA 7, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): CNc1c(Nc2cc(Br)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: NOFUPGBMLMZXFI-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 545.41, ALogP 3.08, HBA 7, HBD 2, PSA 90.98, QED 0.42
Compound (SMILES): CNc1c(Nc2cc(F)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: OYJWIFCIXZKMDI-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.5, ALogP 2.46, HBA 7, HBD 2, PSA 90.98, QED 0.47
Compound (SMILES): CNc1c(Nc2cc(C)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: ZWJBPRMTWPRCDN-QGZVFWFLSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 480.54, ALogP 2.63, HBA 7, HBD 2, PSA 90.98, QED 0.48
Compound (SMILES): CNc1c(Nc2cc(F)c(F)cc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: LNUYMEZDDJOUIM-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 502.49, ALogP 2.6, HBA 7, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): CNc1c(Nc2cc(-c3ccccc3)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: PVKKLIPSNABFRT-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.61, ALogP 3.99, HBA 7, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: RAYGWMJYTDFZDD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.85, HBA 3, HBD 4, PSA 107.65, QED 0.42