lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(O)[C@H](CCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: RBZZOEXGSSEUSS-GFDAQUBOSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 457.66, ALogP 3.51, HBA 5, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): CCCCCCCCC(O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC
InChIKey: CGMRXYBWIMZXSB-CASZSKKGSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 527.79, ALogP 5.32, HBA 5, HBD 4, PSA 116.76, QED 0.19
Compound (SMILES): CCCCCCC(O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC
InChIKey: FGGZMWKYWUHDBI-KLYMBLKMSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 499.74, ALogP 4.54, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CCCCCCC(O)[C@H](CCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: IZHJRKJUNADDBG-UZVDJONISA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.71, ALogP 4.29, HBA 5, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(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: LVFUPYMOELYTCB-BFCGHAHNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1073.22
Compound (SMILES): CCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: HABWMFYFOMLBJD-JMESPPODSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 471.68, ALogP 3.76, HBA 5, HBD 4, PSA 116.76, QED 0.33
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)C1=O
InChIKey: LRJRTIDXMDONHY-LUILHGRTSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 983.14, ALogP -0.33, HBA 12, HBD 10, PSA 334.79, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CCc2ccc(O)cc2)C1=O)C(N)=O
InChIKey: HCLOOVPFXYLTPB-VVSCBZBRSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1082.27
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ODBRQXYFLKOEDZ-NEHHEIMUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1058.2
Compound (SMILES): CCCCC(O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)C1=O
InChIKey: FJZSPPBJQIVSSX-RVCXNUMNSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1011.24
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CCc2ccc(O)cc2)C1=O
InChIKey: SVPHNBMMYLAPKY-AZEINWDJSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 984.12, ALogP 0.44, HBA 12, HBD 10, PSA 329, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21)C(N)=O
InChIKey: VGTQKPLNQPPYHJ-WSPSZVDHSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1204.4
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CCc2ccc(O)cc2)C1=O)C(=O)NO
InChIKey: SVDHLNPEHKDLER-GERVPSNRSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 985.11, ALogP -0.23, HBA 12, HBD 12, PSA 352.03, QED 0.03
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)C1=O)C(=O)NO
InChIKey: FARKOIUETYEQIK-IUIIMGSPSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 984.13, ALogP -1, HBA 12, HBD 12, PSA 357.82, QED 0.03
Compound (SMILES): CCCCC(O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CCc2ccc(O)cc2)C1=O
InChIKey: SXWFVLCWIVAJQD-SDOFLIKGSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1012.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)C1=O)C(N)=O
InChIKey: FTAPYHDWDYGKIH-BCLYHQSWSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1081.29
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O)C1Cc2ccccc2C1
InChIKey: PWPVANGLZUNDSV-WMSKUISGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Ability to bind to human cloned B2 receptor in competition binding experiments with [3H]- bradykinin
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1192.41
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc3ccccc3N(CC(=O)O)C1=O)CN2CCc1ccccc1
InChIKey: MVZISPWJJNYPSR-RTNMLALUSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human cloned B1 receptor was determined using [3H][des-Arg10-Leu9]-kallidin as radioligand
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 923.11, ALogP -2.13, HBA 13, HBD 9, PSA 325.44, QED 0.03
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: CTAAIJRNOWQTDS-CRQLKRNVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Ability to bind to human cloned B2 receptor in competition binding experiments with [3H]- bradykinin
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1298.5
Compound (SMILES): CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-NTEVMMBTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential assessed as reduction in tail current amplitude by conventional patch clamp assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1
InChIKey: WITZMRTVNXDDGX-DJLDLDEBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.25, ALogP -0.62, HBA 4, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): CSCO[C@@]1(C)CO[C@@](C)(CC(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)C1
InChIKey: JMJJRFDOIPGEEA-LKEWABEVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.53, ALogP 0.7, HBA 10, HBD 2, PSA 129.08, QED 0.43
Compound (SMILES): CSCO[C@@]1(C)CO[C@@](C)(CC(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)C1
InChIKey: HFDYRWSLZWTVOV-FGKDPHHFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.8
Compound (SMILES): CSCO[C@@]1(C)CO[C@](C)(CC(=O)OC[C@H]2O[C@@H](N3C=C(C)CNC3=O)C[C@@H]2O)C1
InChIKey: BBTHGUJSULHFPL-DSEDUUINSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.55, ALogP 1.6, HBA 8, HBD 2, PSA 106.56, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)N2C3CCCCC3C[C@H]2C(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCC[C@@H](NC(=O)CCc2ccccc2)C(=O)CCNC1=O
InChIKey: RJNBLFXNCCRWMD-YGETVQGOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells; 0.2-16
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 769.95, ALogP 1.63, HBA 7, HBD 7, PSA 218.92, QED 0.12
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)OP(=O)(O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: VWCUANLUSQBJLX-NBMBROAQSA-N
Target: Penicillopepsin-1 (SINGLE PROTEIN), Penicillium janthinellum
UniProt: P00798
Assay: Binding affinity against penicillopepsin at pH 3.5
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 605.63, ALogP 3.28, HBA 8, HBD 4, PSA 169.36, QED 0.18
Compound (SMILES): CNC(=O)C(F)(F)C(O)(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: MCIRWALUVUIXMI-NEWSRXKRSA-N
Target: Penicillopepsin-1 (SINGLE PROTEIN), Penicillium janthinellum
UniProt: P00798
Assay: Binding affinity against penicillopepsin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 522.63, ALogP 0.91, HBA 6, HBD 6, PSA 156.86, QED 0.19
Compound (SMILES): CNC(=O)C(F)(F)C(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: IGGJFTNHYZUFNB-VYLRAECFSA-N
Target: Penicillopepsin-1 (SINGLE PROTEIN), Penicillium janthinellum
UniProt: P00798
Assay: Binding affinity against penicillopepsin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 506.64, ALogP 1.59, HBA 5, HBD 5, PSA 136.63, QED 0.24
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: REDPJRNIRCVACW-UGMRNKNYSA-N
Target: Saccharopepsin (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07267
Assay: Binding affinity against saccharopepsin
Measurement: Ki = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 682.91, ALogP 4.19, HBA 7, HBD 6, PSA 174.54, QED 0.15
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](OCCOCCOCCOCCNC(=O)c6ccc(NC(=O)CSC[C@H](NS(=O)(=O)c7ccc8ccccc8c7)C(=O)NC(Cc7ccc(C(=N)N)cc7)C(=O)N7C=CCCC7)cc6)[C@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)[C@H](OC)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OC)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIKey: VLZCWFKBKGLWRZ-PGNBYBFBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro anti-thrombin activity was determined
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 2679.56
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO)OCc1ccccc1
InChIKey: ZKZVODAZEGPOAU-DQEYMECFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 500.56, ALogP 3.24, HBA 5, HBD 5, PSA 132.55, QED 0.17
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: PQWNFSMMAWCRFG-FIENGEFMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 980.26, ALogP 4.01, HBA 11, HBD 8, PSA 259.46, QED 0.06
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: QVBSKGAQZDHDSF-OILCNZFRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 791, ALogP 2.26, HBA 10, HBD 7, PSA 230.36, QED 0.09
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: MASZJCILKRUUAU-QRAFPFBOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 938.18, ALogP 2.99, HBA 11, HBD 8, PSA 259.46, QED 0.07
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: XGOFEAGVTCKQCQ-IPYYSTGTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 833.08, ALogP 3.28, HBA 10, HBD 7, PSA 230.36, QED 0.08
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ZUGYUBYRAGBOBC-HWWXLZSCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 704.91, ALogP 2.08, HBA 8, HBD 7, PSA 204.06, QED 0.11
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: YPBVHULVAIIHPQ-FCNITFPOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1014.27
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)cc(Cl)nc32)C[C@@H]1O
InChIKey: QHUNSJYFZSECMJ-OUCADQQQSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.82, ALogP 2.08, HBA 7, HBD 3, PSA 92.43, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)cc(Cl)nc32)C[C@@H]1O
InChIKey: AUJHFUGPDUUDRO-HOSYDEDBSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 324.77, ALogP 1.3, HBA 7, HBD 3, PSA 92.43, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)ccnc32)C[C@@H]1O
InChIKey: YKCUGFGVEQMOFA-ARFHVFGLSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 346.43, ALogP 2.21, HBA 7, HBD 3, PSA 92.43, QED 0.74
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)cc(Cl)nc32)C[C@@H]1O
InChIKey: NBDWJVSTDQLLBS-SQWLQELKSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 380.88, ALogP 2.86, HBA 7, HBD 3, PSA 92.43, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ccnc32)C[C@@H]1O
InChIKey: UWZXMAXGONMFMT-BFHYXJOUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 318.38, ALogP 1.43, HBA 7, HBD 3, PSA 92.43, QED 0.79
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)O
InChIKey: CZQAQTDSJWOXHS-GSDHBNRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 0.08511 nM (pChEMBL 10.069999694824219)
Descriptors: MW 538.65, ALogP 1.71, HBA 6, HBD 5, PSA 162.06, QED 0.27
Compound (SMILES): CC(=O)NCCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)O
InChIKey: CZQAQTDSJWOXHS-NXCFDTQHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 538.65, ALogP 1.71, HBA 6, HBD 5, PSA 162.06, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(SCCC(N)=O)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])c([125I])c1)C(N)=O)[C@@H](C)O
InChIKey: QCTGMXVVKPQUMV-RLDPEHNRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Dissociation constant value for human OT-receptor
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1378.43
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)cc1
InChIKey: DKGUNWMQFBGTSJ-PVCWFJFTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.62, ALogP 3.52, HBA 4, HBD 2, PSA 78.67, QED 0.53
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)NC1CCCCNCCCCCNC1=O)P(=O)(O)O
InChIKey: RQNKISSEPZPZDA-UQJFVLDMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of semi-purified human lung fibroblast collagenase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 448.55, ALogP 1.45, HBA 5, HBD 6, PSA 139.79, QED 0.31
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)NC1CCCNCCCCCCNC1=O)P(=O)(O)O
InChIKey: MVMGKEPJDKULDE-UQJFVLDMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of semi-purified human lung fibroblast collagenase
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.55, ALogP 1.45, HBA 5, HBD 6, PSA 139.79, QED 0.31
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)NC1CCCCNCCCCCCNC1=O)P(=O)(O)O
InChIKey: VQRAQARVKZXXCJ-JLMCIHFGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of semi-purified human lung fibroblast collagenase
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 462.57, ALogP 1.84, HBA 5, HBD 6, PSA 139.79, QED 0.3
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)NC1CCCCNCCCNC1=O)P(=O)(O)O
InChIKey: JBPYFDANDIJWKB-MERJSTESSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of semi-purified human lung fibroblast collagenase
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.49, ALogP 0.67, HBA 5, HBD 6, PSA 139.79, QED 0.32
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)NC1CCCCN(C)CCCCCNC1=O)P(=O)(O)O
InChIKey: MRSFIXXIBYAAQD-JLMCIHFGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of semi-purified human lung fibroblast collagenase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 462.57, ALogP 1.79, HBA 5, HBD 5, PSA 131, QED 0.35
Compound (SMILES): CC1CC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CCN1.Cl.Cl
InChIKey: HACQZEHXKZTINR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CNC1CCC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: NAUGLCGXQTUMNB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: NMJSZUFFJMVVTC-BBRMVZONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 491.62, ALogP 2.23, HBA 7, HBD 4, PSA 133.05, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1n[nH]c(=S)s1
InChIKey: LBXQNROQWCXYOR-JSGCOSHPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 536.62, ALogP 2.14, HBA 9, HBD 4, PSA 176.19, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: CPXWXSPXARFAMY-UGSOOPFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 548.67, ALogP 2.19, HBA 8, HBD 5, PSA 162.15, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: KXEOBTKKJDNBQP-YWZLYKJASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 541.68, ALogP 3.39, HBA 7, HBD 4, PSA 133.05, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1n[nH]c(=S)s1
InChIKey: YPHZPHWJIIIDPD-WPRPVWTQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 581.57, ALogP 2.93, HBA 7, HBD 4, PSA 133.05, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: BUTLOPCSKDMNBW-LRDDRELGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 509.61, ALogP 2.37, HBA 7, HBD 4, PSA 133.05, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: FBWGSUGKKLTDRD-BBRMVZONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 534.65, ALogP 1.94, HBA 8, HBD 5, PSA 162.15, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: WCYLLYUFSJWVEO-LJWGEHNSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Compound was evaluated for inhibitory activity against [3H]BK in the classical guinea pig ileum B2 binding assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1081.38
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)Nc1n[nH]c(=S)s1
InChIKey: NUHCNKSHBIFLOX-HOCLYGCPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 548.67, ALogP 2.25, HBA 8, HBD 5, PSA 162.15, QED 0.26
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@H]1c2ccccc2CCN1C(=O)[C@H](CO)NC(=O)CCCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: PIJUJOFLDOZEOK-WHGAKNBVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was evaluated for inhibitory activity against [3H]BK in membrane preparations from a stable cell line that expresses the human B2 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1095.41
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)c(C)c1
InChIKey: OLEDPIQVUZOZBZ-WMZOPIPTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 533.7, ALogP 3.16, HBA 7, HBD 4, PSA 133.05, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1n[nH]c(=S)s1
InChIKey: GHEPWMPGSKBGIP-KXBFYZLASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 541.68, ALogP 3.39, HBA 7, HBD 4, PSA 133.05, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1n[nH]c(=S)s1
InChIKey: HBSLPEMCEWWBRI-NHYWBVRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 560.51, ALogP 3.54, HBA 7, HBD 4, PSA 133.05, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: OMBKWZNZMXWHMG-LRDDRELGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 559.62, ALogP 3.25, HBA 7, HBD 4, PSA 133.05, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: CLSZSRWILIUAGI-GUYCJALGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 521.65, ALogP 2.24, HBA 8, HBD 4, PSA 142.28, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: KXLQATQMHVLQBR-YOEHRIQHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 548.67, ALogP 2.25, HBA 8, HBD 5, PSA 162.15, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: QULPHXDROMVDLR-LRDDRELGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 569.09, ALogP 2.6, HBA 8, HBD 5, PSA 162.15, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: IKFXTEOZLBAELL-LRDDRELGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 552.64, ALogP 2.08, HBA 8, HBD 5, PSA 162.15, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)Nc1n[nH]c(=S)s1
InChIKey: QJVFJOYLFWWFDX-JXFKEZNVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 584.75, ALogP 3.45, HBA 8, HBD 4, PSA 136.29, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: CRCHRLLZPJQYMX-LRDDRELGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 536.62, ALogP 2.14, HBA 9, HBD 4, PSA 176.19, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: YBPBIDCTKSJPFD-AAEUAGOBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 497.65, ALogP 2.3, HBA 8, HBD 4, PSA 133.05, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)Nc1n[nH]c(=S)s1
InChIKey: RRKJXTGNGHGKTN-QYTXMFFNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 565.74, ALogP 2.57, HBA 8, HBD 4, PSA 150.12, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)C(=O)Nc1n[nH]c(=S)s1
InChIKey: PNEADTFJKOWMPK-YOEHRIQHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 542.67, ALogP 2.78, HBA 8, HBD 4, PSA 145.94, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: WXEFGNPPQHTRDV-LRDDRELGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 536.62, ALogP 2.14, HBA 9, HBD 4, PSA 176.19, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: DNTCJTLVTZKQNR-YOEHRIQHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 505.65, ALogP 2.54, HBA 7, HBD 4, PSA 133.05, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: LOGSBACCMCSGPF-YOEHRIQHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 505.65, ALogP 2.37, HBA 7, HBD 4, PSA 133.05, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: BXPQIAVWFZXLFI-LRDDRELGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 526.07, ALogP 2.89, HBA 7, HBD 4, PSA 133.05, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: NQPVYHWCSWOQOG-LRDDRELGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 570.52, ALogP 3, HBA 7, HBD 4, PSA 133.05, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: XRDWNRBIEZYTNT-LRDDRELGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 617.52, ALogP 2.84, HBA 7, HBD 4, PSA 133.05, QED 0.22
Compound (SMILES): COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)c1
InChIKey: IWEIWIWPRAOAAI-QSAPEBAKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 457.57, ALogP 3.46, HBA 4, HBD 2, PSA 84.66, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: OLXADMIIJQLPLH-ZHMDOOKASA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 525.69, ALogP 1.97, HBA 6, HBD 3, PSA 103.01, QED 0.5
Compound (SMILES): COc1cc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)cc(OC)c1
InChIKey: RZSDHOFWYJGFST-PVCWFJFTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.6, ALogP 3.47, HBA 5, HBD 2, PSA 93.89, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)Nc1cccc2ccccc12
InChIKey: NABCWKCPBBZGEN-CNVLFFCLSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta using poly(dA)/oligo(dT)18 (A/T, 2/1)/dTTP DNA template-primer substrate measured at 37 degC for 60 mins
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 519.64, ALogP 5.15, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: NYKDSKBIFUEWIT-LFQPHHBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.55, ALogP 3.45, HBA 3, HBD 2, PSA 75.43, QED 0.61
Compound (SMILES): COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN1C(=O)C(N)C(c1ccccc1)c1ccccc1
InChIKey: QMYNMXXHXAJNEI-DCCUJTHKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 3.47, HBA 5, HBD 2, PSA 93.89, QED 0.48
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)cc(Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: MHIRPWIZCYBJQX-LFQPHHBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.44, ALogP 4.76, HBA 3, HBD 2, PSA 75.43, QED 0.5
Compound (SMILES): Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)c1C
InChIKey: HSMFYEJVQNFBSX-PVCWFJFTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 455.6, ALogP 4.07, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1cccc(O)c1)C(c1ccccc1)c1ccccc1
InChIKey: JSMLVEIFZKFEAG-LFQPHHBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.55, ALogP 3.16, HBA 4, HBD 3, PSA 95.66, QED 0.52
Compound (SMILES): Cc1cc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)c(C)cc1CN
InChIKey: GJDJNBSHKVIDLY-QODXOHEASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 484.64, ALogP 3.53, HBA 4, HBD 3, PSA 101.45, QED 0.46
Compound (SMILES): Cc1ccccc1NC(=O)NCCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UOPVQTAMKYCRBE-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 840.98, ALogP 3.95, HBA 8, HBD 9, PSA 262.94, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OUGONPIBNDBFDE-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 818.97, ALogP 3.06, HBA 8, HBD 9, PSA 262.94, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PNLZECNORCXWAI-ZQWQDMLBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 862.99, ALogP 4.41, HBA 8, HBD 9, PSA 262.94, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IPCYTZBCFJQCQL-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 812.93, ALogP 3.17, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JLFBZRXGVZBQNU-LJWNLINESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 736.83, ALogP 1.1, HBA 8, HBD 9, PSA 276.93, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UIDOTSRLRNFLFJ-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 826.95, ALogP 2.93, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GNCTXZCRPJHAQB-ORYMTKCHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 792.93, ALogP 2.53, HBA 8, HBD 9, PSA 262.94, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Cl)cc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PBHDQMJUUFTWND-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity towards cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 881.81, ALogP 4.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1cccc(Cl)c1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEPCITQVDPCOKI-YRCZKMHPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity towards cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 881.82, ALogP 4.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1cccc(Cl)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LPACLEPUQLVYSR-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 847.37, ALogP 3.91, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UZZBHBNSFDDXHE-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 880.92, ALogP 4.27, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)c1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IQFNRDXDLOGPDP-BQYLNSIHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 855.01, ALogP 4.38, HBA 8, HBD 9, PSA 262.94, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1Br)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LONLJPPGRLKXBS-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 891.82, ALogP 4.02, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UUOABMMWVXIMCN-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 880.92, ALogP 4.27, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SPWDEJAEMUUQJD-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 847.37, ALogP 3.91, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): Cc1ccccc1/N=C(/S)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SKYYDNPZYTUAFI-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity towards cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 843.02, ALogP 3.95, HBA 8, HBD 9, PSA 246.2, QED 0.03
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](N3C=NC4C(=O)N=C(N)N=C43)C[C@@H]1O)OC2
InChIKey: JITUGLJBUCFZNS-ASNUNVROSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.36, ALogP 0.47, HBA 11, HBD 2, PSA 157.63, QED 0.62
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Br)c1)C(c1ccccc1)c1ccccc1
InChIKey: PDRJRTUFUBDVDK-LFQPHHBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.44, ALogP 4.22, HBA 3, HBD 2, PSA 75.43, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC/N=C(\S)Nc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PZSDPBJIFNEWSH-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 863.44, ALogP 4.48, HBA 8, HBD 9, PSA 246.2, QED 0.03