lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: SNEWVMXJSABDSK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 353.33, ALogP 2.58, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: JYXHNHBKWZQGLB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: JCQKMELKMGOGMR-GFCCVEGCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 292.34, ALogP 3.23, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: PBWCWICQJUAIEY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.3, ALogP 2.4, HBA 5, HBD 3, PSA 117.13, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: STQWWORVIGBLOE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 308.34, ALogP 2.68, HBA 3, HBD 2, PSA 71.19, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: HWOWPGLTTSFLOQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 278.31, ALogP 2.67, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: JCQKMELKMGOGMR-GFCCVEGCSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 292.34, ALogP 3.23, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: PBWCWICQJUAIEY-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.3, ALogP 2.4, HBA 5, HBD 3, PSA 117.13, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: SNEWVMXJSABDSK-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 353.33, ALogP 2.58, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: PBWCWICQJUAIEY-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 324.3, ALogP 2.4, HBA 5, HBD 3, PSA 117.13, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: SNEWVMXJSABDSK-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 353.33, ALogP 2.58, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: SQVFGSDZEHNBTN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): CN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIKey: WYYLCRHWQCODSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 407.43, ALogP 1.72, HBA 5, HBD 4, PSA 127.42, QED 0.51
Compound (SMILES): CN1Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2NC(CC(=O)O)C1=O
InChIKey: DFJRNWLLPOVNCM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 422.49, ALogP 1.88, HBA 5, HBD 2, PSA 93.19, QED 0.78
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: WONGJCVMNCAMKQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 368.31, ALogP 2.48, HBA 6, HBD 2, PSA 148.24, QED 0.3
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@@H](CC(=O)O)N2
InChIKey: PVNQAXDNDZYXIW-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 421.46, ALogP 2.06, HBA 5, HBD 3, PSA 118.63, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIKey: VCKKJKQZHHPPDR-LLVKDONJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 337.34, ALogP 3.14, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): O=P(O)(O)OCCCc1c[nH]c2ccccc12
InChIKey: NKEZSFZOUIIZFL-UHFFFAOYSA-N
Target: Tryptophan synthase alpha /beta chains (PROTEIN COMPLEX), Escherichia coli K-12
UniProt: P0A879
Assay: Binding affinity to tryptophan synthase alpha2/beta2 complex in Escherichia coli K-12 by equlibrium dialysis method
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 255.21, ALogP 2.21, HBA 2, HBD 3, PSA 82.55, QED 0.56
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QYLJBVNSXNPXCO-DWACAAAGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 607.51, ALogP 4.64, HBA 6, HBD 2, PSA 122.24, QED 0.34
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: PALKXFSSVDMBNG-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 593.49, ALogP 4.25, HBA 6, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: SQVFGSDZEHNBTN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): CN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIKey: WYYLCRHWQCODSD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 407.43, ALogP 1.72, HBA 5, HBD 4, PSA 127.42, QED 0.51
Compound (SMILES): CN1Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2NC(CC(=O)O)C1=O
InChIKey: DFJRNWLLPOVNCM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 422.49, ALogP 1.88, HBA 5, HBD 2, PSA 93.19, QED 0.78
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@@H](CC(=O)O)N2
InChIKey: PVNQAXDNDZYXIW-GOSISDBHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.46, ALogP 2.06, HBA 5, HBD 3, PSA 118.63, QED 0.58
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QYLJBVNSXNPXCO-DWACAAAGSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 607.51, ALogP 4.64, HBA 6, HBD 2, PSA 122.24, QED 0.34
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: PALKXFSSVDMBNG-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 593.49, ALogP 4.25, HBA 6, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: SQVFGSDZEHNBTN-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: WONGJCVMNCAMKQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.31, ALogP 2.48, HBA 6, HBD 2, PSA 148.24, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIKey: VCKKJKQZHHPPDR-LLVKDONJSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.34, ALogP 3.14, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIKey: VCKKJKQZHHPPDR-LLVKDONJSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.34, ALogP 3.14, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: SQVFGSDZEHNBTN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: WONGJCVMNCAMKQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 368.31, ALogP 2.48, HBA 6, HBD 2, PSA 148.24, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIKey: VCKKJKQZHHPPDR-LLVKDONJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 337.34, ALogP 3.14, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: SQVFGSDZEHNBTN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: SQVFGSDZEHNBTN-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: WONGJCVMNCAMKQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.31, ALogP 2.48, HBA 6, HBD 2, PSA 148.24, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIKey: VCKKJKQZHHPPDR-LLVKDONJSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.34, ALogP 3.14, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIKey: VCKKJKQZHHPPDR-LLVKDONJSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.34, ALogP 3.14, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: QTEZLPKXQWGAMA-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant soluble tissue factor (unknown origin)/recombinant human factor 7a using N-methylsulfonyl-D-phe-gly arg-p-nitroaniline as substrate after 60 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.97, ALogP 2.71, HBA 7, HBD 5, PSA 151.91, QED 0.19
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: PEXFKSJDXSBOLP-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV NS3/4a protease in presence Zn2+
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.41, ALogP 0.5, HBA 7, HBD 6, PSA 213.52, QED 0.19
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2ncn(C(C)C)c2n1
InChIKey: HNDBWQVNHAAPRA-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2ncn(C(C)C)c2n1
InChIKey: HNDBWQVNHAAPRA-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CCN1CC2CC(NC(=O)N3CC(C)(C)c4ccccc43)CC(C1)N2C
InChIKey: DWMYNPYNEFTVSQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 356.51, ALogP 2.66, HBA 3, HBD 1, PSA 38.82, QED 0.89
Compound (SMILES): CN1C2CC(NC(=O)c3nn(C)c4ccccc34)CC1CN(Cc1ccccc1)C2
InChIKey: WXIHABAOYWVVAM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 403.53, ALogP 2.65, HBA 5, HBD 1, PSA 53.4, QED 0.73
Compound (SMILES): CC(C)CN1CC2CC(NC(=O)c3nn(C)c4ccccc34)CC(C1)N2C
InChIKey: IFZAOPNFWYWWCA-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 369.51, ALogP 2.11, HBA 5, HBD 1, PSA 53.4, QED 0.9
Compound (SMILES): CN1C2CC(NC(=O)N3CC(C)(C)c4ccccc43)CC1CN(C(=O)c1ccccc1)C2
InChIKey: CANADVGNBXNBJF-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.57, ALogP 3.48, HBA 3, HBD 1, PSA 55.89, QED 0.79
Compound (SMILES): CCCN1CC2CC(NC(=O)c3nn(C)c4ccccc34)CC(C1)N2C
InChIKey: HLBVIURAXCGUHJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 355.49, ALogP 1.86, HBA 5, HBD 1, PSA 53.4, QED 0.91
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(N)c2)c2ncn(C(C)C)c2n1
InChIKey: DHCJDXXRSBEGSO-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 403.92, ALogP 3.82, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): CN1C2CNCC1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2
InChIKey: PQOVTKYMLRVRFH-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 328.46, ALogP 1.93, HBA 3, HBD 2, PSA 47.61, QED 0.83
Compound (SMILES): CCN1CC2CC(NC(=O)c3nn(C)c4ccccc34)CC(C1)N2C
InChIKey: UEXYSYZWQCAMIT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 341.46, ALogP 1.47, HBA 5, HBD 1, PSA 53.4, QED 0.92
Compound (SMILES): CN1CC2CC(NC(=O)N3CC(C)(C)c4ccccc43)CC(C1)N2C
InChIKey: GVZXTWDXVBUVBA-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 342.49, ALogP 2.27, HBA 3, HBD 1, PSA 38.82, QED 0.85
Compound (SMILES): COc1ccc(CNc2nc(N3CCN(C)CC3)nc3c2ncn3C(C)C)cc1
InChIKey: UQBGQWFIFPRMQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.51, ALogP 2.78, HBA 8, HBD 1, PSA 71.34, QED 0.69
Compound (SMILES): CCCCN1CC2CC(NC(=O)N3CC(C)(C)c4ccccc43)CC(C1)N2C
InChIKey: CGDPWMYKOHALQW-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.57, ALogP 3.44, HBA 3, HBD 1, PSA 38.82, QED 0.86
Compound (SMILES): CCCCN1CC2CC(NC(=O)c3nn(C)c4ccccc34)CC(C1)N2C
InChIKey: VNJFPIYCOWKOMT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 369.51, ALogP 2.25, HBA 5, HBD 1, PSA 53.4, QED 0.88
Compound (SMILES): C#C[C@H](CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1
InChIKey: ZHCINJQZDFCSEL-CYBMUJFWSA-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 358.4, ALogP 0.76, HBA 5, HBD 4, PSA 134.37, QED 0.22
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1
InChIKey: OUZLOTRPGMFLPN-LLVKDONJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition ADP-induced (fibrinogen-mediated) platelet aggregation in human platelet-rich plasma (PRP)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 330.34, ALogP 0.28, HBA 4, HBD 5, PSA 145.37, QED 0.26
Compound (SMILES): O=C(O)C[C@@H](C#Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: AFEBUYQIVROWSL-FGZHOGPDSA-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 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 439.56, ALogP 2.02, HBA 4, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): CC(C)(C)C#C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: VVKBGBCCSDVWHK-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 419.57, ALogP 2.01, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): CC(C)N1CC2CC(NC(=O)N3CC(C)(C)c4ccccc43)CC(C1)N2C
InChIKey: NJORTSQFZWUIIE-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 370.54, ALogP 3.05, HBA 3, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): CC(C)N1CC2CC(NC(=O)c3nn(C)c4ccccc34)CC(C1)N2C
InChIKey: RCTRBULBHHRZCA-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 355.49, ALogP 1.86, HBA 5, HBD 1, PSA 53.4, QED 0.91
Compound (SMILES): CC(=O)N1CC2CC(NC(=O)N3CC(C)(C)c4ccccc43)CC(C1)N2C
InChIKey: MTXRPDMJUTTWPL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.5, ALogP 2.19, HBA 3, HBD 1, PSA 55.89, QED 0.82
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C(C)C(=O)C(OC)=C(OC)C3=O)O2)O1
InChIKey: GAPNHSVXBAWFHD-QQSYFFQDSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of complex I activity was determined by NADH oxidase assay using bovine heart submitochondrial particles.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 691, ALogP 8.99, HBA 8, HBD 2, PSA 111.52, QED 0.06
Compound (SMILES): Cc1cc([C@@H]2[C@@H](C)CCN2C)on1
InChIKey: NQBSDQBRFVMGNX-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 180.25, ALogP 2, HBA 3, HBD 0, PSA 29.27, QED 0.66
Compound (SMILES): COC(=O)CC1CC[C@@H](c2cc(C)no2)N1C
InChIKey: YVDTXXKBBTVDBU-AXDSSHIGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 238.29, ALogP 1.68, HBA 5, HBD 0, PSA 55.57, QED 0.75
Compound (SMILES): CCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCC)O2)O1
InChIKey: XZNKTKFFQRIQAN-BZIXAJQCSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of complex I activity was determined by NADH oxidase assay using bovine heart submitochondrial particles.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.52, ALogP 3.96, HBA 4, HBD 2, PSA 58.92, QED 0.56
Compound (SMILES): Cc1cc([C@@H]2CC[C@@H](c3ccccc3)N2C)on1
InChIKey: HUTZSALGHUJHBI-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.32, ALogP 3.49, HBA 3, HBD 0, PSA 29.27, QED 0.81
Compound (SMILES): CCCC[C@@H]1CC[C@@H](c2cc(C)no2)N1C
InChIKey: DDFOCOFEWYQQDB-NEPJUHHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 222.33, ALogP 3.31, HBA 3, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): Cc1cc([C@@H]2CC[C@H](c3ccccc3)N2C)on1
InChIKey: HUTZSALGHUJHBI-KGLIPLIRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 3.49, HBA 3, HBD 0, PSA 29.27, QED 0.81
Compound (SMILES): CCCC[C@H]1CC[C@@H](c2cc(C)no2)N1C
InChIKey: DDFOCOFEWYQQDB-RYUDHWBXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 3666 nM (pChEMBL 5.440000057220459)
Descriptors: MW 222.33, ALogP 3.31, HBA 3, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): Cc1cc([C@@H]2CC[C@H](C)N2C)on1
InChIKey: QLYVMMPGJQIKAB-IUCAKERBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 180.25, ALogP 2.14, HBA 3, HBD 0, PSA 29.27, QED 0.66
Compound (SMILES): Cc1cc([C@@H]2[C@@H](COC(=S)Oc3ccccc3)CCN2C)on1
InChIKey: DGIFFUOOGGBCQA-CJNGLKHVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 332.42, ALogP 3.36, HBA 6, HBD 0, PSA 47.73, QED 0.8
Compound (SMILES): Cc1cc([C@@H]2[C@@H](CO)CCN2C)on1
InChIKey: QSHYKMIHTHFQLQ-SCZZXKLOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 196.25, ALogP 0.97, HBA 4, HBD 1, PSA 49.5, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: QOZKFVLJGZGBOI-CQSZACIVSA-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 339.44, ALogP 0.6, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCc3c(C)c(OC)c(OC)c(OC)c3OC)O2)O1
InChIKey: WSWHNJKUUORJJW-JCUPRAGWSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of complex I activity was determined by NADH oxidase assay using bovine heart submitochondrial particles.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 721.07, ALogP 10.21, HBA 8, HBD 2, PSA 95.84, QED 0.08
Compound (SMILES): Cc1cc([C@@H]2CC[C@@H](C)N2C)on1
InChIKey: QLYVMMPGJQIKAB-BDAKNGLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 180.25, ALogP 2.14, HBA 3, HBD 0, PSA 29.27, QED 0.66
Compound (SMILES): CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12
InChIKey: WVMANZPBOBRWCB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/CycE using HHASPRK as substrate by ESI-MS analysis
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 281.36, ALogP 3.98, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCCO)nc21
InChIKey: IGKKQXCKNSJVEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 2593 nM (pChEMBL 5.590000152587891)
Descriptors: MW 360.85, ALogP 3.6, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(F)c(Cl)c3)nc(NCCO)nc21
InChIKey: UAXQDGFGXCUETP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 3364 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.81, ALogP 3.35, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(F)c3)nc(NCCO)nc21
InChIKey: PSCCDYUWFQSBBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 5861 nM (pChEMBL 5.230000019073486)
Descriptors: MW 330.37, ALogP 2.69, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21
InChIKey: OLWFUHBJTDCSBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 404.9, ALogP 2.99, HBA 8, HBD 3, PSA 99.33, QED 0.5
Compound (SMILES): CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21
InChIKey: XZEFMZCNXDQXOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human cdc2/cyclin B assessed as [32P] incorporation in histone H1 from [gamma32P]ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 346.82, ALogP 2.63, HBA 6, HBD 3, PSA 91.12, QED 0.66
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(N)c2)c2ncn(C(C)C)c2n1
InChIKey: DHCJDXXRSBEGSO-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 403.92, ALogP 3.82, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: XGCZRGJUCNQVCO-XFAJEYMZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 596.77, ALogP 5.76, HBA 7, HBD 2, PSA 114.4, QED 0.31
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCC1CCNCC1
InChIKey: MJFHIPWYLPQUTQ-KXBFYZLASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 456.54, ALogP -0.2, HBA 6, HBD 5, PSA 165.14, QED 0.25
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(C(=O)O)cc4)C(=O)O3)[C@H]21
InChIKey: SJFBUCGDRXJLSO-NXGGONJNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 594.75, ALogP 5.74, HBA 6, HBD 2, PSA 122.24, QED 0.31
Compound (SMILES): CC(=O)OC(=O)c1ccccc1C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIKey: CLKBXQUHUHIIKD-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human HT1080 cell adhesion to fibronectin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 331.25, ALogP 2.67, HBA 6, HBD 0, PSA 103.58, QED 0.28
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCC2CCCCC21)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: VWSBHFWKGOESTL-BOSQQAFTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 578.75, ALogP 2.53, HBA 6, HBD 5, PSA 165.14, QED 0.2
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCCN=C(N)N
InChIKey: IDTGIVSZMCVQCC-GUYCJALGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.54, ALogP -1.15, HBA 6, HBD 6, PSA 217.51, QED 0.09
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4ccc(C(C)(C)O)cc4)C(=O)O3)[C@H]21
InChIKey: ROJNHXCKEQBZQP-FNRVNODHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 609.8, ALogP 6.7, HBA 7, HBD 1, PSA 102.37, QED 0.22
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: RCNHPBQFWAPIOX-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.66, ALogP 1.5, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: MVIVEASLSGRCJF-YADHBBJMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 538.69, ALogP 1.89, HBA 6, HBD 5, PSA 165.14, QED 0.2
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCCC1)C(N)=O)C(=O)CCCC1CCNCC1
InChIKey: PWINFPFVCZSLBF-RTWAWAEBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 523.68, ALogP 0.9, HBA 6, HBD 5, PSA 170.93, QED 0.21
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: GUZGCCVUYAYVHG-DQEYMECFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 568.67, ALogP 1.93, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(CCc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: RKPWNENDRHTTBF-MRSBGTAOSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 611.78, ALogP 6.23, HBA 8, HBD 1, PSA 111.6, QED 0.22
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(CCc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: DJXITUPRUAXMQZ-MRSBGTAOSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 610.79, ALogP 5.8, HBA 7, HBD 2, PSA 114.4, QED 0.29
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)OC)N(Cc4cccc(OC)c4)C(=O)O3)[C@H]21
InChIKey: CWERXZGWAYOKSY-GGERONALSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 581.75, ALogP 6.48, HBA 7, HBD 0, PSA 91.37, QED 0.22
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O)C1CCCCC1)C(=O)CCCC1CCNCC1
InChIKey: NFNWLQLLWGPUFU-WMZHIEFXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 510.63, ALogP 1.11, HBA 6, HBD 5, PSA 165.14, QED 0.23
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: RCNHPBQFWAPIOX-LEWJYISDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 524.66, ALogP 1.5, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCC1CCCCC1)C(=O)CCCC1CCNCC1
InChIKey: CJNYEVSPMJVADZ-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.65, ALogP 2.05, HBA 5, HBD 4, PSA 127.84, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCCCN=C(N)N)C(=O)O
InChIKey: VJOJHSALQLTZEN-HZMBPMFUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.46, ALogP -2.27, HBA 6, HBD 7, PSA 226.3, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCCC1CCNCC1)C(=O)O
InChIKey: SJEPNHXPOPWSIK-KSSFIOAISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 442.51, ALogP -0.54, HBA 6, HBD 6, PSA 173.93, QED 0.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1)C(=O)O
InChIKey: LEYRYXRGQIDXPJ-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.59, ALogP 0.72, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCC1CCNCC1
InChIKey: UMQJPPAYNPZHSZ-UWJYYQICSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 484.59, ALogP 0.58, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCC1CCNCC1
InChIKey: WGHKPKSITIVVNZ-JXFKEZNVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.57, ALogP 0.19, HBA 6, HBD 5, PSA 165.14, QED 0.24
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O)C(C)C)C(=O)CCCC1CCNCC1
InChIKey: WGHKPKSITIVVNZ-OXJNMPFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.57, ALogP 0.19, HBA 6, HBD 5, PSA 165.14, QED 0.24
Compound (SMILES): CCOC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1
InChIKey: UZNHOYQJOOERKP-XZOQPEGZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 552.71, ALogP 1.98, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCCCC1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: SNYHSIRWCKIENJ-FCHUYYIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 538.69, ALogP 1.89, HBA 6, HBD 5, PSA 165.14, QED 0.2
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: CFKBIVHRJZFIMD-DQEYMECFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 568.67, ALogP 1.93, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCC2CCCCC2C1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: KLUHRRFQZHUKHC-BOSQQAFTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 578.75, ALogP 2.53, HBA 6, HBD 5, PSA 165.14, QED 0.2
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)CC1CCCCC1)C(=O)CCCC1CCNCC1
InChIKey: SICJIKHVDPXAKA-YADHBBJMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.68, ALogP 1.41, HBA 6, HBD 5, PSA 148.07, QED 0.22