lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=C(c2ccncc2)C2CC[C@H](CC1)N2
InChIKey: ZKSVYJMUQUGQPL-AMGKYWFPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: The compound was tested on recombinant human alpha2-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: The compound was tested on recombinant human alpha2-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha3-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha3-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C1=C(c2cccnn2)C2CC[C@H](CC1)N2
InChIKey: VXTZUYSBQCAVOJ-FTNKSUMCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Activation potency at Nicotinic acetylcholine receptor alpha3beta4, expressed as concentration required to achieve a half maximal activation
Measurement: EC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2ccccn2)C2CC[C@H](CC1)N2
InChIKey: KAFONDJFZVCZCU-NKUHCKNESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Activation potency at Nicotinic acetylcholine receptor alpha3beta4, expressed as concentration required to achieve a half maximal activation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2ccncc2)C2CC[C@H](CC1)N2
InChIKey: ZKSVYJMUQUGQPL-AMGKYWFPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Activation potency at Nicotinic acetylcholine receptor alpha3beta4, expressed as concentration required to achieve a half maximal activation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: The compound was tested on recombinant human alpha4-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: The compound was tested on recombinant human alpha4-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: The compound was tested on recombinant human alpha4-beta2 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: The compound was tested on recombinant human alpha4-beta2 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: The compound was tested on recombinant human alpha-1-beta-1-gamma-delta cell lines of human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: The compound was tested on recombinant human alpha2-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: The compound was tested on recombinant human alpha2-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha3-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha3-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: The compound was tested on recombinant human alpha4-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: YCJQPXOFHDMQBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 433.39, ALogP 5.28, HBA 3, HBD 2, PSA 66.89, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCCC3
InChIKey: UQRXMJGMOCZYJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 393.45, ALogP 5.04, HBA 3, HBD 2, PSA 66.89, QED 0.36
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCC3
InChIKey: QOACHGCSGQZXAL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 4.65, HBA 3, HBD 2, PSA 66.89, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CC3
InChIKey: WWRRUUZFYZQGIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.37, ALogP 3.87, HBA 3, HBD 2, PSA 66.89, QED 0.42
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: ULAFGGWZPQSXLR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.39, ALogP 4.26, HBA 3, HBD 2, PSA 66.89, QED 0.4
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(F)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: SNHKPCKKHSDKEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 383.38, ALogP 4.4, HBA 3, HBD 2, PSA 66.89, QED 0.39
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(Cl)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: DPYREHVOBHTMGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 399.84, ALogP 4.91, HBA 3, HBD 2, PSA 66.89, QED 0.36
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(Br)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: UGBIILJIMDQRPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.29, ALogP 5.02, HBA 3, HBD 2, PSA 66.89, QED 0.33
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: The compound was tested on recombinant human alpha-1-beta-1-gamma-delta cell lines of human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: The compound was tested on recombinant human alpha-1-beta-1-gamma-delta cell lines of human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc21
InChIKey: HXARURWAKJJNNF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 407.51, ALogP 3.91, HBA 4, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc21
InChIKey: LTTIHWWYCLBIKC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.49, ALogP 3.52, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): Oc1cc(C2CCNCC2)no1
InChIKey: TZNZXQTWTDSGLY-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 168.2, ALogP 0.85, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): O=C(O)CCC1CCNCC1
InChIKey: AUYQMCCWFNSFGV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 157.21, ALogP 0.85, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(O)/C=C/C1=CCNCC1
InChIKey: NSDJINQNYILAOS-OWOJBTEDSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 153.18, ALogP 0.55, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): Oc1cc(C2=CCNCC2)on1
InChIKey: MBSJMFVQGZPGLQ-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 166.18, ALogP 0.76, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCc2ccc3c(n2)NCCC3)=CCc2ccccc21
InChIKey: XGZVUDGXURHWEC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 433.55, ALogP 4.01, HBA 4, HBD 3, PSA 91.32, QED 0.55
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCNCc2ccccn2)=CCc2ccccc21
InChIKey: XSJSITKHPFKCRJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.49, ALogP 2.81, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): CP(=O)(O)/C=C/CN
InChIKey: FZCMREWADROMJN-DUXPYHPUSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 135.1, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CP(=O)(O)/C=C\CN
InChIKey: FZCMREWADROMJN-RQOWECAXSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 135.1, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCNc2ccccn2)=CCc2ccccc21
InChIKey: QTQQUVKCPJYESZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.46, ALogP 3.13, HBA 4, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): Oc1cc(C2=CCNCC2)sn1
InChIKey: JBDWPOUJSQFYOM-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.25, ALogP 1.23, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNC2=NCCCN2)=CCc2ccccc21
InChIKey: DOCHXGULTZHKAZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 398.51, ALogP 1.95, HBA 5, HBD 4, PSA 102.82, QED 0.4
Compound (SMILES): O=C(O)/C=C/C1CCNCC1
InChIKey: MMRMBXMGHPUYTF-OWOJBTEDSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 155.2, ALogP 0.63, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): CP(=O)(O)C[C@H](O)CN
InChIKey: FUUPFUIGNBPCAY-SCSAIBSYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 153.12, ALogP -0.79, HBA 3, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): CP(=O)(O)C[C@@H](O)CN
InChIKey: FUUPFUIGNBPCAY-BYPYZUCNSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 153.12, ALogP -0.79, HBA 3, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): O=C(O)CCC1=CCNCC1
InChIKey: PABLEYQINSWACX-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 155.2, ALogP 0.77, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): NCC(O)CP(=O)(O)C(F)F
InChIKey: LRJYUBWOCIHSCA-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 189.1, ALogP -0.2, HBA 3, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): NCC(O)(C[PH](=O)O)c1ccc(Cl)cc1
InChIKey: YQMPPRXLQCUDTB-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 249.63, ALogP 0.95, HBA 3, HBD 3, PSA 83.55, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(/N=N/N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: XMZXIXKACCBNIE-QNEJGDQOSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 452.52, ALogP 5.4, HBA 7, HBD 2, PSA 107.76, QED 0.29
Compound (SMILES): CP(=O)(O)C(O)CCN
InChIKey: VHBRTSZUHRQZQW-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 153.12, ALogP -0.45, HBA 3, HBD 3, PSA 83.55, QED 0.48
Compound (SMILES): CP(=O)(O)C(CCN)C(F)(F)F
InChIKey: XYRPBUKHKWHPDI-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 205.12, ALogP 1.17, HBA 2, HBD 2, PSA 63.32, QED 0.68
Compound (SMILES): CP(=O)(O)CC(O)CN
InChIKey: FUUPFUIGNBPCAY-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 153.12, ALogP -0.79, HBA 3, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc21
InChIKey: HXARURWAKJJNNF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 407.51, ALogP 3.91, HBA 4, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc21
InChIKey: LTTIHWWYCLBIKC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.49, ALogP 3.52, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCc2ccc3c(n2)NCCC3)=CCc2ccccc21
InChIKey: XGZVUDGXURHWEC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 433.55, ALogP 4.01, HBA 4, HBD 3, PSA 91.32, QED 0.55
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCNCc2ccccn2)=CCc2ccccc21
InChIKey: XSJSITKHPFKCRJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.49, ALogP 2.81, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCNc2ccccn2)=CCc2ccccc21
InChIKey: QTQQUVKCPJYESZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 379.46, ALogP 3.13, HBA 4, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNC2=NCCCN2)=CCc2ccccc21
InChIKey: DOCHXGULTZHKAZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 398.51, ALogP 1.95, HBA 5, HBD 4, PSA 102.82, QED 0.4
Compound (SMILES): COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21
InChIKey: DZVIVYUYURSYNH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 377.4, ALogP 2.35, HBA 6, HBD 2, PSA 93.45, QED 0.51
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl
InChIKey: WFTBLYUVDBPJAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.8, ALogP 3.05, HBA 6, HBD 2, PSA 97.11, QED 0.58
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O
InChIKey: MJSXSLBYCSPRHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.53, ALogP 3.53, HBA 7, HBD 2, PSA 111.55, QED 0.4
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc21
InChIKey: HXARURWAKJJNNF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.51, ALogP 3.91, HBA 4, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 25704 nM (pChEMBL 4.590000152587891)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc21
InChIKey: LTTIHWWYCLBIKC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 393.49, ALogP 3.52, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIKey: ODJLBQGVINUMMR-HZXDTFASSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 404.5, ALogP 1.9, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCc2ccc3c(n2)NCCC3)=CCc2ccccc21
InChIKey: XGZVUDGXURHWEC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 433.55, ALogP 4.01, HBA 4, HBD 3, PSA 91.32, QED 0.55
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCNCc2ccccn2)=CCc2ccccc21
InChIKey: XSJSITKHPFKCRJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.49, ALogP 2.81, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCNc2ccccn2)=CCc2ccccc21
InChIKey: QTQQUVKCPJYESZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.46, ALogP 3.13, HBA 4, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNC2=NCCCN2)=CCc2ccccc21
InChIKey: DOCHXGULTZHKAZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 398.51, ALogP 1.95, HBA 5, HBD 4, PSA 102.82, QED 0.4
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)C.[I-]
InChIKey: AMIGKVHAHDUIGX-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.44, ALogP 3.31, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc21
InChIKey: LTTIHWWYCLBIKC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 393.49, ALogP 3.52, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(CC)c3n2)cc1
InChIKey: VYSNYHPSOJCNIW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-induced autophosphorylation of PDGF-R in NIH3T3 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 526.47, ALogP 6.25, HBA 7, HBD 1, PSA 72.28, QED 0.26
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)C.[I-]
InChIKey: AMIGKVHAHDUIGX-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.44, ALogP 3.31, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc21
InChIKey: LTTIHWWYCLBIKC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.49, ALogP 3.52, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O)cc3)nc21
InChIKey: XLLINEQPLUTYIF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(O)c3)nc21
InChIKey: YLOVBNCIDYKIDW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
InChIKey: ZIQFYVPVJZEOFS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.29, ALogP 4.54, HBA 6, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): Cc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZLNBJDSAGVBJSP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.29, ALogP 5.35, HBA 5, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21
InChIKey: DZVIVYUYURSYNH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 377.4, ALogP 2.35, HBA 6, HBD 2, PSA 93.45, QED 0.51
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl
InChIKey: WFTBLYUVDBPJAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.8, ALogP 3.05, HBA 6, HBD 2, PSA 97.11, QED 0.58
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O
InChIKey: MJSXSLBYCSPRHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.53, ALogP 3.53, HBA 7, HBD 2, PSA 111.55, QED 0.4
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 25704 nM (pChEMBL 4.590000152587891)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): CCC1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)[C@H]12
InChIKey: CFTZYHVOOMVXFF-JOQGKIAXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 2 hr pre-incubation in chromogenic assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 716.81, ALogP -1.61, HBA 10, HBD 6, PSA 265.76, QED 0.1
Compound (SMILES): CC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIKey: GFZIHBNQPGWJPQ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 273.75, ALogP 1.81, HBA 4, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): CC[C@@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: RVRXGFXYFFQPPA-ZQDZILKHSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 431.56, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.7
Compound (SMILES): CCC1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: RVRXGFXYFFQPPA-WIGRTHMWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 431.56, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.7
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(N)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: ROFGUUIGELBBOO-QTSVPKBSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 667.88, ALogP 4.26, HBA 8, HBD 3, PSA 146.14, QED 0.14
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: DOJHCLMMZBGBQY-WLZLZCSNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50  430 nM (pChEMBL 6.367000102996826)
Descriptors: MW 650.82, ALogP 5.15, HBA 7, HBD 3, PSA 140.35, QED 0.14
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: GNPHXSWFFDBXMD-PEDHHIEDSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4-beta1 binding to VCAM-1 in ELISA.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 590.68, ALogP -3.23, HBA 10, HBD 8, PSA 272.63, QED 0.06
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)c2cccc(c2)NC1=O
InChIKey: LYNBJSJVJXRVTC-BZSNNMDCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4-beta1 binding to VCAM-1 in ELISA.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.59, ALogP 0.96, HBA 8, HBD 6, PSA 170.85, QED 0.32
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1C/C=C(\C)CCC/C=C(\C)CCC=C(C)C
InChIKey: PCMGNEFMPPLRII-BZCFBNKFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 772.11, ALogP 8.74, HBA 7, HBD 3, PSA 116.56, QED 0.06
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1C/C=C(\C)CCC=C(C)C
InChIKey: QMUSHXFQMCVHRH-LVWCRJLFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 689.97, ALogP 6.63, HBA 7, HBD 3, PSA 116.56, QED 0.11
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc2ccccc2c1
InChIKey: SJZGJLYNRZRTHV-OSJLBECQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 693.91, ALogP 6.14, HBA 7, HBD 3, PSA 116.56, QED 0.1
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1cccc2ccccc12
InChIKey: WQPYGRKAOXZYEH-OSJLBECQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 693.91, ALogP 6.14, HBA 7, HBD 3, PSA 116.56, QED 0.1
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc2ccccc2n1
InChIKey: ROPVYNUGSZRGBD-APAWJXJHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 694.9, ALogP 5.53, HBA 8, HBD 3, PSA 129.45, QED 0.11
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccncc1
InChIKey: DHUULRFMFRMVOC-JZPFNFMMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 644.84, ALogP 4.38, HBA 8, HBD 3, PSA 129.45, QED 0.15
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccccc1
InChIKey: VDOIRLNHAAJVAF-AOKUBALNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 643.85, ALogP 4.98, HBA 7, HBD 3, PSA 116.56, QED 0.14
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)cn1
InChIKey: SPULWNYHMWGKTL-HZYWKQLSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 688.85, ALogP 4.89, HBA 9, HBD 3, PSA 159.7, QED 0.09
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cn(Cc2ccncc2)cn1
InChIKey: RAWIZCQQJHNVSV-JZPFNFMMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 644.84, ALogP 4.38, HBA 8, HBD 3, PSA 129.45, QED 0.15
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cn(Cc2ccccc2)cn1
InChIKey: PQNSPFIZCUQADZ-AOKUBALNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 643.85, ALogP 4.98, HBA 7, HBD 3, PSA 116.56, QED 0.14
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1
InChIKey: WWGONUOHFVVGEW-HZYWKQLSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 688.85, ALogP 4.89, HBA 9, HBD 3, PSA 159.7, QED 0.09
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(OC)cc1
InChIKey: FWWJGHORTZMPHN-QTSVPKBSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 673.88, ALogP 4.99, HBA 8, HBD 3, PSA 125.79, QED 0.13
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(F)cc1
InChIKey: BNBSDZRWCCHBOZ-HZYWKQLSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 661.84, ALogP 5.12, HBA 7, HBD 3, PSA 116.56, QED 0.14
Compound (SMILES): N=C(N)c1ccc(-c2csc(N(CC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
InChIKey: FSWRPLRMROMJJK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 417.49, ALogP 1.53, HBA 7, HBD 4, PSA 143.84, QED 0.37
Compound (SMILES): CC(C)(C(=O)O)N1CCC(Nc2nc(-c3ccc(C(=N)N)cc3)cs2)CC1
InChIKey: PSJWFSXKMKEWDM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.51, ALogP 2.83, HBA 6, HBD 4, PSA 115.33, QED 0.45
Compound (SMILES): CN(c1nc(-c2ccc(C(=N)N)cc2)cs1)C1CCN(CC(=O)O)CC1
InChIKey: JGPZBOIJLFDACY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.48, ALogP 2.08, HBA 6, HBD 3, PSA 106.54, QED 0.53
Compound (SMILES): N=C(N)c1ccc(-c2csc(N(CCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
InChIKey: LYIQNVKSTSEEEG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 431.52, ALogP 1.92, HBA 7, HBD 4, PSA 143.84, QED 0.35
Compound (SMILES): CC(C(=O)O)N1CCC(Nc2nc(-c3ccc(C(=N)N)cc3)cs2)CC1
InChIKey: GKZGZOCUWIMUGH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.48, ALogP 2.44, HBA 6, HBD 4, PSA 115.33, QED 0.46
Compound (SMILES): N=C(N)c1ccc(-c2csc(NC3CCN(C(C(=O)O)c4ccccc4)CC3)n2)cc1
InChIKey: OMAAYMHIBIRDCS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.55, ALogP 3.8, HBA 6, HBD 4, PSA 115.33, QED 0.33
Compound (SMILES): N=C(N)c1ccc(-c2csc(NC3CCN(CCC(=O)O)CC3)n2)cc1
InChIKey: NGFVZWHCEMEVGN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 373.48, ALogP 2.45, HBA 6, HBD 4, PSA 115.33, QED 0.44
Compound (SMILES): CCC1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)[C@H]12
InChIKey: CFTZYHVOOMVXFF-JOQGKIAXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 716.81, ALogP -1.61, HBA 10, HBD 6, PSA 265.76, QED 0.1
Compound (SMILES): CC[C@@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: RVRXGFXYFFQPPA-ZQDZILKHSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 431.56, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.7