lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1cnc2ccccc2c1
InChIKey: LGJZQZFSGWSQNO-VBDKILDKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 550.7, ALogP 4.89, HBA 4, HBD 1, PSA 96.6, QED 0.34
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccncc1
InChIKey: KVFXBGFHMNALFK-AIGMYPEUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 500.64, ALogP 3.74, HBA 4, HBD 1, PSA 96.6, QED 0.51
Compound (SMILES): COC(=O)CC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN)cc1
InChIKey: SHWNHVGERLWSSM-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 448.48, ALogP -1.01, HBA 7, HBD 3, PSA 159.34, QED 0.38
Compound (SMILES): CN(C)CCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1
InChIKey: RLRVAHVRDIDRIV-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.5, ALogP -0.49, HBA 6, HBD 3, PSA 147.56, QED 0.4
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)O)CC[C@@H](C)N1C(=O)Cc1ccc2ccccc2c1
InChIKey: VJTOLFRXBFXPAT-OBVGZQLQSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.7, ALogP 6.1, HBA 3, HBD 1, PSA 77.92, QED 0.29
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc2ncccc2c1
InChIKey: MRALGEXHJHNARS-VBDKILDKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 550.7, ALogP 4.89, HBA 4, HBD 1, PSA 96.6, QED 0.34
Compound (SMILES): COC(=O)[C@H](Cc1ccc2ccccc2c1)N1CC[C@@H](C)N(C(=O)Cc2ccc3ncccc3c2)[C@@H](CC(C)C)C1=O
InChIKey: DWKWIQJEGVCEIW-OBVGZQLQSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 565.71, ALogP 5.58, HBA 5, HBD 0, PSA 79.81, QED 0.26
Compound (SMILES): NCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1
InChIKey: PRGNMVXEVVAUOE-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.45, ALogP -1.09, HBA 6, HBD 4, PSA 170.34, QED 0.36
Compound (SMILES): N=C(N)NCc1ccccc1-c1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)s1.O=C(O)C(F)(F)F
InChIKey: FRJYDNULLGUVOY-LMOVPXPDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(CN=C(N)N)c3)s2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIKey: BQIFDLJYGGLCNX-FYZYNONXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 543.67, ALogP 2.28, HBA 6, HBD 5, PSA 176.97, QED 0.19
Compound (SMILES): N=C(N)Nc1ccccc1-c1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)s1.O=C(O)C(F)(F)F
InChIKey: XETFCIJVSIXXBX-NTISSMGPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 487.56, ALogP 1.88, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 1/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 1/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CCO[C@H]1[C@@H](O)[C@H](O)[C@@H](c2ccccc2)OC(=O)C[C@H]1OCC
InChIKey: SQYLKABADVTAFS-UVLCOCDESA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Compound was tested for NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.37, ALogP 1.21, HBA 6, HBD 2, PSA 85.22, QED 0.79
Compound (SMILES): NCCCS(=O)(=O)O
InChIKey: SNKZJIOFVMKAOJ-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 139.18, ALogP -0.78, HBA 3, HBD 2, PSA 80.39, QED 0.5
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN(C)C)cccc2-3)cc1
InChIKey: LBXKLCPOKBPOST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.4, ALogP 2.89, HBA 5, HBD 3, PSA 99.35, QED 0.48
Compound (SMILES): N=C(N)NCc1ccccc1-c1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)s1.O=C(O)C(F)(F)F
InChIKey: FRJYDNULLGUVOY-LMOVPXPDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to HT-29 cells expressing integrin alphaV-beta5
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(CN=C(N)N)c3)s2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIKey: BQIFDLJYGGLCNX-FYZYNONXSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to HT-29 cells expressing integrin alphaV-beta5
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 543.67, ALogP 2.28, HBA 6, HBD 5, PSA 176.97, QED 0.19
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 2/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 2/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN(C)C)cccc2-3)cc1
InChIKey: LBXKLCPOKBPOST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.4, ALogP 2.89, HBA 5, HBD 3, PSA 99.35, QED 0.48
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(CN=C(N)N)c3)s2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIKey: BQIFDLJYGGLCNX-FYZYNONXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alpha5-beta1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 543.67, ALogP 2.28, HBA 6, HBD 5, PSA 176.97, QED 0.19
Compound (SMILES): c1cc2c(cn1)C1CCC(CC2)N1
InChIKey: TXCZFZKWSPPSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nACHR in rat cerebral cortex
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 174.25, ALogP 1.82, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): NCCCS(=O)(=O)O
InChIKey: SNKZJIOFVMKAOJ-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 139.18, ALogP -0.78, HBA 3, HBD 2, PSA 80.39, QED 0.5
Compound (SMILES): c1cc2c(cn1)C1CCC(CC2)N1
InChIKey: TXCZFZKWSPPSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nACHR in rat cerebral cortex
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 174.25, ALogP 1.82, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): c1cc2c(cn1)C1CCC(CC2)N1
InChIKey: TXCZFZKWSPPSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Intrinsic activity at human alpha-4-beta-2 nACHR in SH-EP1 cells relative to ACh
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 174.25, ALogP 1.82, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): c1cc2c(cn1)C1CCC(CC2)N1
InChIKey: TXCZFZKWSPPSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nACHR in rat cerebral cortex
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 174.25, ALogP 1.82, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/N-CoR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay in presence of 0.2 mM H2O2 (Rvb = 0.018 uM)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/N-CoR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay in presence of 0.4 mM H2O2 (Rvb = 0.018 uM)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/N-CoR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay in presence of 1 mM H2O2 (Rvb = 0.018 uM)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of GST-tagged recombinant human HDAC3/NcoR1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)O)CC[C@@H](C)N1C(=O)Cc1ccc2ccccc2c1
InChIKey: VJTOLFRXBFXPAT-OBVGZQLQSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.7, ALogP 6.1, HBA 3, HBD 1, PSA 77.92, QED 0.29
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc2ncccc2c1
InChIKey: MRALGEXHJHNARS-VBDKILDKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 550.7, ALogP 4.89, HBA 4, HBD 1, PSA 96.6, QED 0.34
Compound (SMILES): COC(=O)[C@H](Cc1ccc2ccccc2c1)N1CC[C@@H](C)N(C(=O)Cc2ccc3ncccc3c2)[C@@H](CC(C)C)C1=O
InChIKey: DWKWIQJEGVCEIW-OBVGZQLQSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 565.71, ALogP 5.58, HBA 5, HBD 0, PSA 79.81, QED 0.26
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN(C)C)cccc2-3)cc1
InChIKey: LBXKLCPOKBPOST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.4, ALogP 2.89, HBA 5, HBD 3, PSA 99.35, QED 0.48
Compound (SMILES): CCO[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](c2ccccc2)OC(=O)C[C@H]1OCC
InChIKey: AGPVKYQQAJPEGH-GHRYLNIYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Compound was tested for NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 408.45, ALogP 2.35, HBA 8, HBD 0, PSA 97.36, QED 0.5
Compound (SMILES): NCCOP(=O)(O)O
InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 141.06, ALogP -0.95, HBA 3, HBD 3, PSA 92.78, QED 0.44
Compound (SMILES): NCCOS(=O)(=O)O
InChIKey: WSYUEVRAMDSJKL-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 141.15, ALogP -1.24, HBA 4, HBD 2, PSA 89.62, QED 0.48
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccs2)c1
InChIKey: ZMNAHKMVEDGEFB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 498.65, ALogP 3.46, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): Nc1cccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1
InChIKey: GHKOZFUXJGLMAL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 507.64, ALogP 2.98, HBA 6, HBD 4, PSA 137.65, QED 0.38
Compound (SMILES): Cc1ccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1
InChIKey: MPFIWYKBZYJEQO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 506.65, ALogP 3.71, HBA 5, HBD 3, PSA 111.63, QED 0.48
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: GKOZTPMILPOVDI-KCZVDYSFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 445.56, ALogP 1.18, HBA 5, HBD 4, PSA 118.97, QED 0.45
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: GHKJCEINAARURY-NHCUHLMSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 429.56, ALogP 2.21, HBA 4, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccc([N+](=O)[O-])c2)c1
InChIKey: QDBNJVOFTDUTIW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 537.62, ALogP 3.31, HBA 7, HBD 3, PSA 154.77, QED 0.31
Compound (SMILES): CCOC(=O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc2c(c1)OCO2
InChIKey: UQJHHYBYEHRKJP-NHCUHLMSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 487.6, ALogP 2.54, HBA 7, HBD 2, PSA 106.2, QED 0.52
Compound (SMILES): O=C(O)C[C@H](C#Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: AFEBUYQIVROWSL-YADHBBJMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 439.56, ALogP 2.02, HBA 4, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): COc1ccccc1-c1cncc(C(CC(=O)O)NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)c1
InChIKey: FWUBZVPKPDMTEU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.65, ALogP 3.41, HBA 6, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): COc1cccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1
InChIKey: BNRNDWNDFOMWFM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.65, ALogP 3.41, HBA 6, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCN(C(=O)/C=C/C2CCNCC2)C1)c1cccnc1
InChIKey: DAAOVRXMYNJKRS-ZGQVYYGYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 400.48, ALogP 1.12, HBA 5, HBD 3, PSA 111.63, QED 0.59
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIKey: ABNXKGFLZFSILK-RTBURBONSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 416.52, ALogP 1.73, HBA 5, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): Cc1cnc(C(CO)Cc2cccc3ccccc23)cc1OC1CCCCC1
InChIKey: GBUIIGRFJNDCKN-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.51, ALogP 5.57, HBA 3, HBD 1, PSA 42.35, QED 0.61
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccccc2)c1
InChIKey: URUQCDJWYNLAGR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 492.62, ALogP 3.4, HBA 5, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): C[C@H](Nc1nc(N[C@H]2CC[C@H](N)CC2)nc2c1ncn2C1CCCC1)c1ccccc1
InChIKey: ICOAPDOBTUNNPQ-WDSOQIARSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 419.58, ALogP 4.8, HBA 7, HBD 3, PSA 93.68, QED 0.53
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)C2CCN(C3CCNCC3)CC2)C1)c1cccnc1
InChIKey: OSWCPUORIOBICX-IRLDBZIGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 471.6, ALogP 1.42, HBA 6, HBD 3, PSA 114.87, QED 0.55
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: FNPWXTKGJJVKAY-CRAIPNDOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 518.96, ALogP 3.4, HBA 5, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): O=C(O)C(O)CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: XGDVRXHWQGEVTD-KWCCSABGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 355.44, ALogP -0.43, HBA 5, HBD 4, PSA 118.97, QED 0.49
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccc(Cl)s2)c1
InChIKey: DOIXTLSLWVMJJW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 533.09, ALogP 4.11, HBA 6, HBD 3, PSA 111.63, QED 0.45
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cnc2ccccc2c1
InChIKey: FGJKSKYLEOZELA-NFBKMPQASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 466.58, ALogP 2.89, HBA 5, HBD 3, PSA 111.63, QED 0.55
Compound (SMILES): COc1ccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1
InChIKey: VXMVUSYMRFXJMC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.65, ALogP 3.41, HBA 6, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): CC(C)(C)C#C[C@@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: VVKBGBCCSDVWHK-MOPGFXCFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 419.57, ALogP 2.01, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): CN1CCC(CCC(=O)N2CCC[C@@H](C(=O)N[C@H](CC(=O)O)c3ccc4c(c3)OCO4)C2)CC1
InChIKey: DFDCHFSRONUYME-WOJBJXKFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 473.57, ALogP 2.41, HBA 6, HBD 2, PSA 108.41, QED 0.6
Compound (SMILES): COc1ncc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)cc1Cl
InChIKey: POMPVFVGEMHCEN-APWZRJJASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 480.99, ALogP 2.39, HBA 6, HBD 3, PSA 120.86, QED 0.5
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cnc(Cl)c(Cl)c1
InChIKey: HDNLLSLLYCIFIU-QAPCUYQASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 485.41, ALogP 3.04, HBA 5, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cc3ccccc3o2)c1
InChIKey: HGYNMCLNIZPLLT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 532.64, ALogP 4.15, HBA 6, HBD 3, PSA 124.77, QED 0.38
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccc3ccccc3c2)c1
InChIKey: ILYVUXILMAIDHW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 542.68, ALogP 4.55, HBA 5, HBD 3, PSA 111.63, QED 0.37
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccc3ccccc23)c1
InChIKey: JDHLZTCLPIQCRV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 542.68, ALogP 4.55, HBA 5, HBD 3, PSA 111.63, QED 0.37
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: POPLTANACXUDAZ-UKRRQHHQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(Cl)s1
InChIKey: WHDDGMQNGFSWHS-HZPDHXFCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 456.01, ALogP 3.05, HBA 5, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccs1
InChIKey: CYKYNQSFAYHHEZ-IAGOWNOFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 421.56, ALogP 2.4, HBA 5, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(-c2ccsc2)nc1
InChIKey: JSXUDXGPZPGJOP-OFNKIYASSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 498.65, ALogP 3.46, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(Cl)nc1
InChIKey: AQNSLCJLLMFYBT-MSOLQXFVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 450.97, ALogP 2.39, HBA 5, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(Br)c1
InChIKey: ZCBCTVUDWUBKKH-APWZRJJASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 495.42, ALogP 2.49, HBA 5, HBD 3, PSA 111.63, QED 0.51
Compound (SMILES): Cc1ccc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)cn1
InChIKey: QRGILGTYGXRRFJ-UXHICEINSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 430.55, ALogP 2.04, HBA 5, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccccc2)c1
InChIKey: URUQCDJWYNLAGR-RDGATRHJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 492.62, ALogP 3.4, HBA 5, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccsc2)c1
InChIKey: RIURMXCCOAPSBY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.65, ALogP 3.46, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(Br)c1
InChIKey: ZCBCTVUDWUBKKH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.42, ALogP 2.49, HBA 5, HBD 3, PSA 111.63, QED 0.51
Compound (SMILES): Cc1cnc(C(CO)Cc2cccc3ccccc23)cc1OCC(C)(C)C
InChIKey: FUMIMDKBFZWMIN-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.5, ALogP 5.29, HBA 3, HBD 1, PSA 42.35, QED 0.65
Compound (SMILES): CC(C)=CCOc1cc(C(CO)Cc2cccc3ccccc23)ncc1C
InChIKey: ODXSJWZNLLXLAB-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.49, ALogP 5.21, HBA 3, HBD 1, PSA 42.35, QED 0.59
Compound (SMILES): Cc1cnc(C(CO)Cc2cccc3ccccc23)cc1OCC1CCCCC1
InChIKey: KICGTPYOEIQUNL-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.54, ALogP 5.82, HBA 3, HBD 1, PSA 42.35, QED 0.55
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc2c(c1)OCO2
InChIKey: XVIKFFNGSSURCJ-RTBURBONSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 459.54, ALogP 2.07, HBA 6, HBD 3, PSA 117.2, QED 0.54
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIKey: ABNXKGFLZFSILK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.52, ALogP 1.73, HBA 5, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H]1CN(C(=O)CCC2CCNCC2)CCN1)c1cccnc1
InChIKey: HRDIZOQCGGRTPM-ZWKOTPCHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 417.51, ALogP 0.29, HBA 6, HBD 4, PSA 123.66, QED 0.48
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1)c1cccnc1
InChIKey: YCBAFTWBMGUKQE-YSKLNCTFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 414.51, ALogP 1.51, HBA 5, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): N=CN1CCC(CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)c3cccnc3)C2)CC1
InChIKey: ZCECQUACUYXKTJ-UXHICEINSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 443.55, ALogP 2.05, HBA 5, HBD 3, PSA 126.69, QED 0.4
Compound (SMILES): O=C(C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1)OCCC1CCCCC1
InChIKey: MFGHNUHLUBBJOD-SXOMAYOGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 526.72, ALogP 4.16, HBA 6, HBD 2, PSA 100.63, QED 0.42
Compound (SMILES): COC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIKey: WYJONACSFWJWGN-UXHICEINSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 430.55, ALogP 1.82, HBA 6, HBD 2, PSA 100.63, QED 0.61
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCc3ccc4c(n3)NCCC4)cc1)C(=O)O)C(=O)C2
InChIKey: UHBUZZJODALKHF-ROZHPIASSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human alphaIIb-beta3 integrin in platelet aggregation assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 582.72, ALogP 2.72, HBA 7, HBD 4, PSA 154.56, QED 0.32
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cncnc1
InChIKey: YVWHUWDPZJFVCO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human alphaIIb-beta3 integrin in platelet aggregation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.27, HBA 6, HBD 3, PSA 117.1, QED 0.57
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(CCc2ccccc2)c1
InChIKey: HIASMCVWLMTBEO-VPUSJEBWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 520.67, ALogP 3.52, HBA 5, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): C#Cc1cncc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)c1
InChIKey: TZYPGXPOZINIRX-CTNGQTDRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 440.54, ALogP 1.71, HBA 5, HBD 3, PSA 111.63, QED 0.53
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(C#Cc2ccccc2)c1
InChIKey: KEYWFOSYJDAKCT-VPUSJEBWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 516.64, ALogP 3.13, HBA 5, HBD 3, PSA 111.63, QED 0.47
Compound (SMILES): COc1ccccc1COc1cc(/C(=C\c2cccc3ccccc23)CO)ncc1C
InChIKey: YKUSKKJBOCPGKB-UCQKPKSFSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 411.5, ALogP 5.66, HBA 4, HBD 1, PSA 51.58, QED 0.43
Compound (SMILES): C[C@H](Nc1nc(N[C@H]2CC[C@H](N)CC2)nc2c1ncn2C1CCCC1)c1ccccc1
InChIKey: ICOAPDOBTUNNPQ-WDSOQIARSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclic dependent kinase 4 (CDK4)/cyclin D1
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 419.58, ALogP 4.8, HBA 7, HBD 3, PSA 93.68, QED 0.53
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cnc2ccccc2c1
InChIKey: FGJKSKYLEOZELA-NFBKMPQASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 466.58, ALogP 2.89, HBA 5, HBD 3, PSA 111.63, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCc3ccc4c(n3)NCCC4)cc1)C(=O)O)C(=O)C2
InChIKey: UHBUZZJODALKHF-ROZHPIASSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 582.72, ALogP 2.72, HBA 7, HBD 4, PSA 154.56, QED 0.32
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cncnc1
InChIKey: YVWHUWDPZJFVCO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 383.45, ALogP 2.27, HBA 6, HBD 3, PSA 117.1, QED 0.57
Compound (SMILES): C[C@H](Nc1nc(N[C@H]2CC[C@H](N)CC2)nc2c1ncn2C1CCCC1)c1ccccc1
InChIKey: ICOAPDOBTUNNPQ-WDSOQIARSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 419.58, ALogP 4.8, HBA 7, HBD 3, PSA 93.68, QED 0.53
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)NC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIKey: MFXDNMBOOLLKDW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): O=C(O)CC1Nc2cc(CCCCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIKey: QEAOZWGCEHCEMH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.62, ALogP 4.24, HBA 4, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CN(CC(=O)O)C(=O)CN3)cc1
InChIKey: LYYSFSSSKMSPLY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.39, ALogP 1.06, HBA 5, HBD 5, PSA 148.61, QED 0.39
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIKey: JUCUUAVAOJAIHU-HSZRJFAPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CN(CC(=O)O)C(=O)NC3)cc1
InChIKey: HSGYGXBPVSBHTG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 381.39, ALogP 1.33, HBA 4, HBD 5, PSA 148.61, QED 0.39
Compound (SMILES): O=C(O)CC1Nc2cc(/C=C/CCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIKey: ULFCJKOYMHZEGE-WEVVVXLNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.61, ALogP 4.32, HBA 4, HBD 3, PSA 81.67, QED 0.52
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cccc(NC(CC(=O)O)C(=O)O)c2)cc1
InChIKey: YHXDTJXBUYNKRJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 370.37, ALogP 1.56, HBA 5, HBD 6, PSA 165.6, QED 0.3
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)CCC3)cc1
InChIKey: QZWBJRINIZUQSO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.42, ALogP 2.81, HBA 4, HBD 5, PSA 128.3, QED 0.41
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C)cc(C)n2)cc1
InChIKey: NNAVAMMYZQKISQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 270.33, ALogP 3.35, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(O)CC1Nc2cc(C(=O)NCCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIKey: FEURVUPSCVOVSS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 478.59, ALogP 2.65, HBA 5, HBD 4, PSA 110.77, QED 0.44
Compound (SMILES): O=C(O)CC1Nc2cc(/C=C\CCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIKey: ULFCJKOYMHZEGE-UITAMQMPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.61, ALogP 4.32, HBA 4, HBD 3, PSA 81.67, QED 0.52