lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: QYEUFPXQJIQXLI-QKDODKLFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Human Cathepsin B
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 611.74, ALogP 3.57, HBA 7, HBD 5, PSA 163.96, QED 0.16
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)=C(C)C1=O
InChIKey: PSMBUOAPRPMZNV-YNEHKIRRSA-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 456.34, ALogP -0.44, HBA 9, HBD 4, PSA 185.22, QED 0.33
Compound (SMILES): CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(C)C
InChIKey: YSOFSRKCAJLYTE-CADBVGFASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was evaluated for the inhibition of Aminopeptidase M (AP-M) and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 428.62, ALogP 1.16, HBA 5, HBD 5, PSA 133.55, QED 0.3
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: AOSLBQLVLOJVEM-SXSGAZDGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibitory activity against cholecystokinin type A receptor from bovine striatal binding assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 855.07, ALogP 5.28, HBA 8, HBD 7, PSA 216.85, QED 0.07
Compound (SMILES): CN(CCCCCl)P(=O)(OCC1=CC(=O)c2ccccc2C1=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: VIOXADGCOMQISB-WQJRZSNASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Thymidylate synthase inhibition in wild type LM cells after 2 hr treatment
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 599.94, ALogP 2.42, HBA 10, HBD 2, PSA 157.23, QED 0.21
Compound (SMILES): CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: QJSUJNHXESNBMF-MYSBTLEHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Thymidylate synthase inhibition in wild type LM cells after 2 hr treatment
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 554.85, ALogP 2.12, HBA 11, HBD 2, PSA 179.37, QED 0.12
Compound (SMILES): CCC[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZMALSGOXKJVYAU-UKJMRWJMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was tested for its inhibitory activity in pancreatic cholecystokinin type A receptor in guinea pig
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 704.83, ALogP 2.79, HBA 7, HBD 6, PSA 213.02, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)C[C@H](Cc1ccccc1)C(=O)O
InChIKey: SRGUZQTYSHBOSF-USDNTTQMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 850.03, ALogP -0.24, HBA 10, HBD 10, PSA 337.03, QED 0.04
Compound (SMILES): CC#Cc1ccccc1C(=O)N(C(C)=O)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SGWSBVYHMUHITA-ZYADHFCISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 839.97, ALogP 1.38, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)CCCN)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: KOCOYEVPFGNWFI-KRCBVYEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration of compound required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 782.92, ALogP -0.56, HBA 9, HBD 10, PSA 320.09, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: KCTPZCIBSRZWKC-QCDJWGAQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 845.95, ALogP 1.55, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)c1ccc(-c2ccccc2)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: JBPXQTDVWSOEKW-GTKRZRNESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration of compound required to inhibit agonist (SFFLRR-NH2, at 18 uM) induced platelet aggregation by 50%
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 878.02, ALogP 2.68, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): COc1ccc(/C=C/C(=O)N(C(C)=O)[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
InChIKey: CVNLRLIUEFPHIO-IWAABGAHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 857.99, ALogP 1.42, HBA 9, HBD 9, PSA 303.3, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)CCC(N)=O
InChIKey: JTEJJGFXIMMUBJ-VXHQKAJKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 998.17, ALogP 0.99, HBA 11, HBD 11, PSA 366.26, QED 0.02
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)CC(N)=O
InChIKey: AXHJYYHVIYNCRB-KOAZTLLZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 827.96, ALogP 2.06, HBA 9, HBD 8, PSA 272.76, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: AAWTTXKKNWSFMP-UUMRZIGESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 785.92, ALogP 2.1, HBA 8, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): CC(=O)N(c1cccs1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: WZUBLVBDYOKRIZ-KRCBVYEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 779.94, ALogP 1.44, HBA 8, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1cccc(Cl)c1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HELZUQCHVNNTEC-GQISLBANSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration of compound required to inhibit agonist (SFFLRR-NH2, at 120 uM) induced platelet aggregation by 50%
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 862.41, ALogP 2.07, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(c1c[nH]c2ccccc12)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: FBEWXKKGKNENJT-CUPIEXAXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 812.95, ALogP 1.86, HBA 7, HBD 10, PSA 292.79, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: GPBXMEHKFXZFJM-UUMRZIGESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Effective concentration for stimulation of platelet aggregation
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 785.92, ALogP 1.69, HBA 8, HBD 7, PSA 258.19, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SBMFPXHTUDZHJN-RXDXLJDQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Effective concentration for stimulation of platelet aggregation
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 760.87, ALogP 0.83, HBA 8, HBD 7, PSA 260.85, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: DOZCUSHQBKKUAK-XUXIUFHCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 692.64, ALogP -3.57, HBA 11, HBD 11, PSA 358.02, QED 0.07
Compound (SMILES): CC(=O)N(C1CCCC1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: DQBMRMBCOSJSJQ-YDPTYEFTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 765.94, ALogP 1.12, HBA 7, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: SWSVQHLTSGKCLK-PGEOEWLFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 671.77, ALogP 2.87, HBA 6, HBD 6, PSA 200.57, QED 0.08
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(N)=O
InChIKey: SKVDYHSPPSYNDG-RJLPREODSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 558.61, ALogP 2.34, HBA 5, HBD 5, PSA 171.47, QED 0.14
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(C)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: YRHRVLBXQMTKJF-KOAZTLLZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 841.99, ALogP 1.72, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(Cl)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SLCPIWLLGPBDMY-QCDJWGAQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 862.41, ALogP 2.07, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CCCCC/C=C/CC(=O)N(C(C)=O)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: NMAMOGNFAXTZNU-UPAJPBTNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 836.03, ALogP 2.23, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCCN=C(N(C)C)N(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: UPVJNCVRSLSABR-YRGCXWSASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 836.03, ALogP 1.12, HBA 8, HBD 6, PSA 251.01, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QYYWZPHESRMBSY-PXKUSVDWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 779.92, ALogP -0.08, HBA 8, HBD 8, PSA 296.57, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: PQIDHSIRVYKMLG-UUMRZIGESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 827.96, ALogP 1.41, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): C#CC(=O)c1cccc(N(C(C)=O)[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c1
InChIKey: OYJHVWYETJBVAV-MQDBWYGVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 982.14, ALogP -0.27, HBA 10, HBD 12, PSA 387.57, QED 0.01
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)CC(N)=O
InChIKey: TZGMDJZAZJRMOY-NQBINEAFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 984.15, ALogP 0.6, HBA 11, HBD 11, PSA 366.26, QED 0.02
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: GGAKJASBIRHNFM-PZTCXDHWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 942.11, ALogP 0.64, HBA 10, HBD 11, PSA 349.19, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccs1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ATWPMNBULMFRAH-LJWNLINESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration of compound required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 765.92, ALogP 0.82, HBA 8, HBD 10, PSA 285.79, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)CC(N)=O
InChIKey: AFECTPYTZRVAKX-UAEMSBJMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1002.14
Compound (SMILES): CCC(=O)c1cccc(N(C(C)=O)[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c1
InChIKey: KAIYINHMJDBHNL-MQDBWYGVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 986.17, ALogP 0.51, HBA 10, HBD 12, PSA 387.57, QED 0.02
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: BWMRBTPHIRCUQQ-NABVGGPWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1002.14
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZDNNKHMQWSYVIN-YFMBLBJJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 765.89, ALogP -0.47, HBA 8, HBD 8, PSA 296.57, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCCCN=C(N(C)C)N(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MFVFEDOYOFYBMA-LHSRHPTPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 850.05, ALogP 1.51, HBA 8, HBD 6, PSA 251.01, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: CUBIEWVGKUFTEH-ZKFYBBGWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 793.95, ALogP 0.31, HBA 8, HBD 8, PSA 296.57, QED 0.03
Compound (SMILES): CC(=O)N(CC(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(=O)/C=C/c1ccccc1
InChIKey: SCOLCQXYVHRTDF-RGQLKLRFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 719.85, ALogP -0.34, HBA 8, HBD 9, PSA 294.07, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@H](Cc1cccnc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: LHAVZIYGGCIXME-XOXINDJLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 810.96, ALogP 0.67, HBA 9, HBD 9, PSA 306.96, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@H](Cc1cccs1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: UZAWTWNALIYPPR-CPCLCRMQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 816, ALogP 1.34, HBA 9, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: XGNKTDWIWCVPDY-KNJLWLCUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 816.02, ALogP 2, HBA 8, HBD 9, PSA 294.07, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HRHNLSTYTUIIIB-CNIRXJPISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 751.9, ALogP 0.99, HBA 8, HBD 7, PSA 258.19, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: KNHAXGWNSRGYJE-PZTCXDHWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 984.15, ALogP -0.05, HBA 10, HBD 12, PSA 387.57, QED 0.02
Compound (SMILES): CC(=O)N(c1cccc(F)c1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: JUYKPIGOEDMGOK-YRCZKMHPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 791.91, ALogP 1.52, HBA 7, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(=O)N(c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: IPIBOTOUQSFKOP-YRCZKMHPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 773.92, ALogP 1.38, HBA 7, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(=O)N(C(=O)Cc1ccc2ccccc2c1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: IJNGIJWWBKIKHC-ZQWQDMLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 866.01, ALogP 2.1, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CCCC(=O)c1ccc(N(C(C)=O)[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
InChIKey: HJPWVEPXISRVQM-ZYADHFCISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 844.01, ALogP 2.36, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(c1cccc(Cl)c1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HJYZXHPWNOZLDO-YRCZKMHPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 808.36, ALogP 2.03, HBA 7, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SVJAENHNVFEPTG-YRCZKMHPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 798.93, ALogP 1.24, HBA 7, HBD 11, PSA 301.58, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(N)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: OKQZLXOOGNPEBI-QCDJWGAQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 842.98, ALogP 0.99, HBA 9, HBD 10, PSA 320.09, QED 0.02
Compound (SMILES): CC(=O)N(C(=O)c1cc2ccccc2oc1=O)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QIGILJYMWXXZAH-CUPIEXAXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 869.96, ALogP 1.12, HBA 10, HBD 9, PSA 324.28, QED 0.03
Compound (SMILES): C=CC(=O)c1ccsc1N(C(C)=O)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QPJBNHMHJLCNJR-YDPTYEFTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 833.99, ALogP 1.81, HBA 9, HBD 9, PSA 294.07, QED 0.02
Compound (SMILES): CC(=O)N(C(=O)c1cccc(C2CCCCC2)c1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: UBOMDCTZWQGYKG-GTKRZRNESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 884.07, ALogP 3.06, HBA 8, HBD 9, PSA 294.07, QED 0.04
Compound (SMILES): CC(=O)N(c1ccsc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: UXUNSAMCTHAHPW-ORYMTKCHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 779.94, ALogP 1.44, HBA 8, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(=O)N(c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ASMUJLLIYBYWGO-YRCZKMHPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 791.91, ALogP 1.52, HBA 7, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(=O)N(Oc1c[nH]c2ccccc12)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: RZCYVNBXSRZDRY-CUPIEXAXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 828.95, ALogP 1.65, HBA 8, HBD 10, PSA 302.02, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)Cc1cccc2ccccc12)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: CODZQKOCHXZZRM-ZQWQDMLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 866.01, ALogP 2.1, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)COc1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: YLNAOVZBYOMBIM-CUPIEXAXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 831.95, ALogP 0.78, HBA 9, HBD 9, PSA 303.3, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC(=O)/C=C/c1ccccc1
InChIKey: XBAZNCPTDJBNNZ-NIZVRZHESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 695.84, ALogP 0.34, HBA 8, HBD 8, PSA 249.91, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: NINCBKOATFYXAM-MSYKWCAFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 809.97, ALogP 1.27, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)NC(=O)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: CBIHFXDACWBCSQ-PXKUSVDWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Effective concentration for stimulation of platelet aggregation
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 781.89, ALogP 0.91, HBA 9, HBD 8, PSA 281.5, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: KFKFRAHSDOWCOF-OIAFMLTJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 820.97, ALogP 3.26, HBA 7, HBD 6, PSA 232.17, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: XASMOWVQOBLESR-MSYKWCAFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 770.91, ALogP 2.11, HBA 7, HBD 6, PSA 232.17, QED 0.04
Compound (SMILES): CC(=O)N(c1ccccc1F)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ZYELEJDEISIVML-QUUJSONZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 791.91, ALogP 1.52, HBA 7, HBD 9, PSA 277, QED 0.05
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(O)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: OFPACJDBTDFRNN-QCDJWGAQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 843.96, ALogP 1.12, HBA 9, HBD 10, PSA 314.3, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(-c2ccccc2)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MHBYPGVNSRIXSM-CIAPWRBYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 66700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 904.06, ALogP 3.08, HBA 8, HBD 9, PSA 294.07, QED 0.02
Compound (SMILES): CC(=O)N(Oc1cccs1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: GYDHYGRSZZJLJT-KRCBVYEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 795.94, ALogP 1.23, HBA 9, HBD 9, PSA 286.23, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)Cc1ccccc1)C(=O)O
InChIKey: XITHLWPPLFKPTF-TZEHAJJTSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 850.03, ALogP 0.18, HBA 10, HBD 12, PSA 332.03, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GYFHTEOWKRLODY-GPBZZYCGSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Concentration required to inhibit 50% activity of renin was determined
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 967.22, ALogP 5.93, HBA 8, HBD 7, PSA 218.05, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RWCFREWRYWPXHN-KWRMZWAXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 764.95, ALogP 2, HBA 7, HBD 9, PSA 221.39, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
InChIKey: NUMKOHVVKQPEDY-IMKBVMFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Specificity of Cathepsin K inhibition by the compound
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 737.93, ALogP 2.85, HBA 7, HBD 9, PSA 198.53, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: YQQXLSCYEBXBEQ-FSEITFBQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Specificity of Cathepsin K inhibition by the compound
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 760.97, ALogP 3.63, HBA 6, HBD 9, PSA 194.09, QED 0.03
Compound (SMILES): CSC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: BBPDTZWKCLWDOE-WKMPRZJOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Specificity of Cathepsin K inhibition by the compound
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 883.13, ALogP 4.1, HBA 7, HBD 7, PSA 209.9, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: XFIWUSWMYFHSHD-KHKSBARWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 915.19, ALogP 4.34, HBA 10, HBD 7, PSA 228.64, QED 0.07
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: IKAWNXSCDNJDJY-PSWCNGLWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 636.83, ALogP 0.26, HBA 9, HBD 9, PSA 214.47, QED 0.1
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: IKAWNXSCDNJDJY-WXMZZAACSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 636.83, ALogP 0.26, HBA 9, HBD 9, PSA 214.47, QED 0.1
Compound (SMILES): O=C1N=C(Nc2cccc(C(F)(F)F)c2)N=C2C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: IBJFGVYDLOGAQY-VCKSIFHUSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.34, ALogP 0.59, HBA 8, HBD 3, PSA 119.11, QED 0.67
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1cn(COC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-].[Na+]
InChIKey: QGYLYONGXFRLHV-XMCNMIOPSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonistic activity against endothelin B (ETB) receptor using human girardi heart cells.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 627.83, ALogP 4.81, HBA 6, HBD 4, PSA 142, QED 0.24
Compound (SMILES): Cc1cn([C@H]2C[C@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: NGGASHOTQGRVLP-RRFJBIMHSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Competitive inhibition against rat cytoplasmic thymidine kinase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 332.36, ALogP 0.71, HBA 6, HBD 2, PSA 93.55, QED 0.84
Compound (SMILES): CCCCCn1c(=O)c(C)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
InChIKey: NKBLTVLVAKRXHE-YNEHKIRRSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Competitive inhibition against rat cytoplasmic Thymidine kinase
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 312.37, ALogP 0.15, HBA 7, HBD 2, PSA 93.69, QED 0.73
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCSSCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: JZBWOSXHOVOLBT-ZIZQKJAQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor of Guinea pig pancreatic membranes
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 710.88, ALogP 2.2, HBA 8, HBD 7, PSA 212.58, QED 0.15
Compound (SMILES): CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCCNC2=O)ccc1O
InChIKey: VOSZANSDDCFZDQ-GSDHBNRESA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 579.74, ALogP 1.97, HBA 6, HBD 6, PSA 162.65, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCCCCNC2=O)ccc1O
InChIKey: QMYIRZWADGJLPZ-KCHLEUMXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 607.8, ALogP 2.75, HBA 6, HBD 6, PSA 162.65, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCCCN
InChIKey: NBWOGVRHTNQEQI-GSDHBNRESA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 524.66, ALogP 2.87, HBA 6, HBD 4, PSA 139.62, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCCN
InChIKey: WQNJRTISYDWGAC-GSDHBNRESA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 524.66, ALogP 2.87, HBA 6, HBD 4, PSA 139.62, QED 0.2
Compound (SMILES): COC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: VZPLAIXUJYKIOX-AZTPLLCYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time dependent inhibition constant against porcine pepsin
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 542.72, ALogP 1.27, HBA 7, HBD 5, PSA 162.93, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: NKPJLVMBPXZRRI-SDHOMARFSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibition of plasmin
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 552.68, ALogP 1.79, HBA 6, HBD 5, PSA 178, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: NQIPVCFXXDHZQK-SDHOMARFSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 552.68, ALogP 1.79, HBA 6, HBD 5, PSA 178, QED 0.09
Compound (SMILES): CSCC[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(=O)O
InChIKey: LMQISTFNCIPCPE-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 697.81, ALogP 2.61, HBA 8, HBD 7, PSA 216.02, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NC(=O)c1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PLTWJVLMLJZTRL-BFCGHAHNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1153.28
Compound (SMILES): CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIKey: VODBRVLHQSOGQG-BKHJTQGXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin at 10e-6 (M)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 585.71, ALogP 3.65, HBA 6, HBD 5, PSA 145.44, QED 0.15
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIKey: ZUEGHEHOPXDNRU-BKHJTQGXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin at 10e-8(M)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 583.69, ALogP 3.86, HBA 6, HBD 4, PSA 142.28, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: XZBGGTFLRPVVEL-ORYMTKCHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Effective concentration for stimulation of platelet aggregation
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 794.33, ALogP 1.41, HBA 7, HBD 10, PSA 285.79, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: XESZVWNPVSBIQE-YDPTYEFTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Effective concentration for stimulation of platelet aggregation
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 798.93, ALogP 1.24, HBA 7, HBD 11, PSA 301.58, QED 0.03
Compound (SMILES): CCC(=O)c1cccc(N(C(C)=O)[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c1
InChIKey: TWVSNYUQCPFPMD-BBACVFHCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 829.98, ALogP 1.97, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIKey: KXGTYHLMWACQAG-IVZWLZJFSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Competitive inhibition against rat cytoplasmic thymidine kinase
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 270.29, ALogP -0.47, HBA 6, HBD 2, PSA 93.55, QED 0.77
Compound (SMILES): CCC(C)c1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O
InChIKey: CROIFEYJWRGEQT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 4517 nM (pChEMBL 5.340000152587891)
Descriptors: MW 533.68, ALogP 6.1, HBA 5, HBD 2, PSA 86.78, QED 0.26
Compound (SMILES): O=c1[nH]c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)nc1Cc1ccccc1
InChIKey: QLBBPXPJCASIMV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 567.69, ALogP 6.17, HBA 5, HBD 2, PSA 86.78, QED 0.24
Compound (SMILES): O=c1[nH]c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)nc1Cc1ccc(O)cc1
InChIKey: POLULYJEVDSBIB-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 5407 nM (pChEMBL 5.269999980926514)
Descriptors: MW 583.69, ALogP 5.88, HBA 6, HBD 3, PSA 107.01, QED 0.22