lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1nc(-c2cc3ccccc3[nH]2)c2c(N)ncnc21
InChIKey: SQZDJBNTERGDSI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110Î´/p85α from Upstate, and p110γ from Sigma) or expressed as previously described (Knight et al., 2004). IC50 values are measured using either a standard TLC assay for lipid kinase activity (described below) or a high-throughput membrane capture assay. Kinase reactions are performed by preparing a reaction mixture containing kinase, inhibitor (2% DMSO final concentration), buffer (25 mM HEPES, pH 7.4, 10 mM MgCl2), and freshly sonicated phosphatidylinositol (100 ug/ml). Reactions are initiated by the addition of ATP containing 10 uCi of γ-32P-ATP to a final concentration 10 or 100 uM and allowed to proceed for 5 minutes at room temperature. For TLC analysis, reactions are then terminated by the addition of 105 ul 1N HCl followed by 160 ul CHCl3:MeOH (1:1). The biphasic mixture is vortexed, briefly centrifuged, and the organic phase is transferred to a new tube using a gel loading pipette tip precoated with CHCl3. This extract is spotted on TLC plates and developed for 3-4 hours in a 65:35 solution of n-propanol:1M acetic acid. The TLC plates are then dried, exposed to a phosphorimager screen (Storm, Amersham), and quantitated. For each compound, kinase activity is measured at 10-12 inhibitor concentrations representing two-fold dilutions from the highest concentration tested (typically, 200 uM).
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Cn1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc21
InChIKey: LXWRBNVDMIBRQV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 320.4, ALogP 3.32, HBA 6, HBD 1, PSA 74.55, QED 0.58
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: LTZAOEYIDIFFHJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 361.45, ALogP 4.6, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): CCCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: XHRZOMIMLIVCLD-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 430.56, ALogP 4.41, HBA 7, HBD 2, PSA 90.88, QED 0.42
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(OCc4ccccc4Cl)ccc3c2)c2c(N)ncnc21
InChIKey: KLNHTCQQONFNPS-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 443.94, ALogP 6.04, HBA 6, HBD 1, PSA 78.85, QED 0.36
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: BUSPKJQAYDAQIK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.48, ALogP 3.55, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(CC)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: RTOKDKNMTOKXEZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 416.53, ALogP 4.28, HBA 7, HBD 1, PSA 82.09, QED 0.52
Compound (SMILES): CCCN1CCC(n2nc(-c3ccc4cc(OCC)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: PPXYWUHAYDYRIY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-point dilutions (3-fold dilutions) during the enzymatic reactions. TgCDPK1 enzymatic inhibition was determined with a coupled luciferase assay (Kinaseglo®). 2.1 nM TgCDPK1 and 20 μM BioSyntide-2 (American Peptide Company, Inc. Sunnyvale, Calif.)) were incubated in 25 μL of buffer containing 1 mM EGTA (pH 7.2), 10 mM MgCl2, 20 mM HEPES, pH 7.5 (KOH), 0.1% BSA, and 2 mM CaCl2. The reaction was initiated with the addition of ATP at a 10 μM final concentration. After incubating at 30° C. for 90 min., changes in ATP concentration were determined by adding Kinaseglo® luciferase reagent (Promega, Madison, Wis.) and measuring luminescence with a MicroBeta2 multi-label plate reader (Perkin Elmer, Waltham, Mass.). Results were converted to percent inhibition, and IC50 values were calculated using nonlinear regression analysis in GraphPad Prism.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 430.56, ALogP 4.67, HBA 7, HBD 1, PSA 82.09, QED 0.48
Compound (SMILES): Cn1ncc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc21
InChIKey: NLPBHIMGPVMLNX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 321.39, ALogP 2.72, HBA 7, HBD 1, PSA 87.44, QED 0.58
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
InChIKey: HBSLBUQTXFDDFH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 318.38, ALogP 3.38, HBA 6, HBD 1, PSA 82.51, QED 0.58
Compound (SMILES): C=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: NREVBIQYDIDHPZ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 359.43, ALogP 4.37, HBA 6, HBD 1, PSA 78.85, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4)ccc3c1)nn2CC1CCNCC1
InChIKey: RUMXSJCIUQZQHF-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 464.57, ALogP 4.81, HBA 7, HBD 2, PSA 90.88, QED 0.37
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4Cl)ccc3c1)nn2CC1CCNCC1
InChIKey: ALIRNZFSPVRFPC-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 499.02, ALogP 5.46, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4ccc(Cl)cc4)ccc3c1)nn2CC1CCNCC1
InChIKey: PTVXXUDFVRRVAE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 499.02, ALogP 5.46, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): CCOc1ccc2cc(-c3nn(CCC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: VMJDTDAOGXXLRF-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-point dilutions (3-fold dilutions) during the enzymatic reactions. TgCDPK1 enzymatic inhibition was determined with a coupled luciferase assay (Kinaseglo®). 2.1 nM TgCDPK1 and 20 μM BioSyntide-2 (American Peptide Company, Inc. Sunnyvale, Calif.)) were incubated in 25 μL of buffer containing 1 mM EGTA (pH 7.2), 10 mM MgCl2, 20 mM HEPES, pH 7.5 (KOH), 0.1% BSA, and 2 mM CaCl2. The reaction was initiated with the addition of ATP at a 10 μM final concentration. After incubating at 30° C. for 90 min., changes in ATP concentration were determined by adding Kinaseglo® luciferase reagent (Promega, Madison, Wis.) and measuring luminescence with a MicroBeta2 multi-label plate reader (Perkin Elmer, Waltham, Mass.). Results were converted to percent inhibition, and IC50 values were calculated using nonlinear regression analysis in GraphPad Prism.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 430.56, ALogP 4.36, HBA 7, HBD 1, PSA 82.09, QED 0.49
Compound (SMILES): CCOc1ccc2cc(-c3nn(CCC4CCN(CCCN)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: DRVRTDZAANEIOP-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-point dilutions (3-fold dilutions) during the enzymatic reactions. TgCDPK1 enzymatic inhibition was determined with a coupled luciferase assay (Kinaseglo®). 2.1 nM TgCDPK1 and 20 μM BioSyntide-2 (American Peptide Company, Inc. Sunnyvale, Calif.)) were incubated in 25 μL of buffer containing 1 mM EGTA (pH 7.2), 10 mM MgCl2, 20 mM HEPES, pH 7.5 (KOH), 0.1% BSA, and 2 mM CaCl2. The reaction was initiated with the addition of ATP at a 10 μM final concentration. After incubating at 30° C. for 90 min., changes in ATP concentration were determined by adding Kinaseglo® luciferase reagent (Promega, Madison, Wis.) and measuring luminescence with a MicroBeta2 multi-label plate reader (Perkin Elmer, Waltham, Mass.). Results were converted to percent inhibition, and IC50 values were calculated using nonlinear regression analysis in GraphPad Prism.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 473.63, ALogP 4.08, HBA 8, HBD 2, PSA 108.11, QED 0.38
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccccc3)c2o1
InChIKey: ILFWAZIPGQKPSC-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 452.52, ALogP 4.63, HBA 8, HBD 3, PSA 115.02, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1C
InChIKey: PCSORZRKLIMNAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 311.39, ALogP 3.15, HBA 6, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): CCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: NVFPMSWRLJYMJE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 361.45, ALogP 4.6, HBA 6, HBD 1, PSA 78.85, QED 0.56
Compound (SMILES): CC(C)COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: FOJGRLUYLZGTIX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 375.48, ALogP 4.84, HBA 6, HBD 1, PSA 78.85, QED 0.54
Compound (SMILES): N=C=[Se]
InChIKey: BITXABIVVURDNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 105.99
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: LXDGODGPGGAZSS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.42, ALogP 3.99, HBA 6, HBD 1, PSA 78.85, QED 0.59
Compound (SMILES): C=CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: LQRGSXMDDSWGQL-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.51, ALogP 3.79, HBA 7, HBD 2, PSA 90.88, QED 0.47
Compound (SMILES): CCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: MKWIGRVAGAAHEM-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 90.88, QED 0.49
Compound (SMILES): CCCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: KKXDIDTZXUDGDY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 375.48, ALogP 4.99, HBA 6, HBD 1, PSA 78.85, QED 0.48
Compound (SMILES): CCOc1ccc2cc(-c3nn(CCC4CCN(CC)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: ZOBZQGWSDZUUFD-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-point dilutions (3-fold dilutions) during the enzymatic reactions. TgCDPK1 enzymatic inhibition was determined with a coupled luciferase assay (Kinaseglo®). 2.1 nM TgCDPK1 and 20 μM BioSyntide-2 (American Peptide Company, Inc. Sunnyvale, Calif.)) were incubated in 25 μL of buffer containing 1 mM EGTA (pH 7.2), 10 mM MgCl2, 20 mM HEPES, pH 7.5 (KOH), 0.1% BSA, and 2 mM CaCl2. The reaction was initiated with the addition of ATP at a 10 μM final concentration. After incubating at 30° C. for 90 min., changes in ATP concentration were determined by adding Kinaseglo® luciferase reagent (Promega, Madison, Wis.) and measuring luminescence with a MicroBeta2 multi-label plate reader (Perkin Elmer, Waltham, Mass.). Results were converted to percent inhibition, and IC50 values were calculated using nonlinear regression analysis in GraphPad Prism.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 444.58, ALogP 4.75, HBA 7, HBD 1, PSA 82.09, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: WDBLAZNCHMHPRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 512.65, ALogP 4.44, HBA 5, HBD 0, PSA 56.33, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4cccc(Cl)c4)ccc3c1)nn2CC1CCNCC1
InChIKey: NRRBFJRUKPITFY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 499.02, ALogP 5.46, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: BCUSKDWPXMSSRG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 364.52, ALogP 4.76, HBA 3, HBD 2, PSA 57.41, QED 0.52
Compound (SMILES): Cc1c(O)ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12
InChIKey: FIRJXFZIOPYNKD-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 390.45, ALogP 3.27, HBA 8, HBD 3, PSA 115.02, QED 0.49
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(C)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: OKZQYDCLJOBEOA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 402.5, ALogP 3.89, HBA 7, HBD 1, PSA 82.09, QED 0.56
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ncccn3)cc2o1
InChIKey: OMRUNZARHPTHDL-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 454.49, ALogP 3.84, HBA 10, HBD 2, PSA 129.8, QED 0.41
Compound (SMILES): Cc1cc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2cc1O
InChIKey: ZGIZCVACDOOTHQ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 390.45, ALogP 3.27, HBA 8, HBD 3, PSA 115.02, QED 0.49
Compound (SMILES): Nc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1
InChIKey: YUOGCICHWDJBLS-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 375.44, ALogP 2.84, HBA 8, HBD 3, PSA 120.81, QED 0.47
Compound (SMILES): CNC1CC=C(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: NJRHYECBLPKFAN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 350.49, ALogP 4.42, HBA 3, HBD 3, PSA 66.2, QED 0.48
Compound (SMILES): Nc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: LZZDXJOCYMXGCD-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 375.44, ALogP 2.84, HBA 8, HBD 3, PSA 120.81, QED 0.47
Compound (SMILES): C[C@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-HXPMCKFVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3OC)C[C@@H]2C1
InChIKey: JUJJKXJJQWYOKH-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor with [3H]5-HT
Measurement: Ki = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 245.37, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1cccc2c1[C@@H]1CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)C[C@@H]1C2
InChIKey: OTWHMVOGGXUZCR-LEWJYISDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor with [3H]5-HT
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 424.59, ALogP 4.15, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): COc1cccc2c1[C@@H]1CCN(CCCN3C(=O)CC4(CCCC4)CC3=O)C[C@@H]1C2
InChIKey: MHYIRHUYYCXFSJ-VQTJNVASSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor with [3H]5-HT
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.56, ALogP 3.76, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(-c2nn[nH]n2)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILOSQOBMIQVKSA-WYLITWLFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1042.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KMBZDSDELKUPOP-BGBFCPIGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1018.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(CC(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VCPYNLLVOHQCFM-UNHORJANSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1032.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)C(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NSZLUJBCKBUSHL-BGBFCPIGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1068.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(Cc2nnn[nH]2)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JGKCWFOANMYOKQ-UNHORJANSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1056.24
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@H]1O
InChIKey: BLGXFZZNTVWLAY-MQPLHJKPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): C=CC1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(Cl)cc12
InChIKey: AWZHJGVWKOVYJV-KBUGRDCFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 328.84, ALogP 3.82, HBA 3, HBD 1, PSA 36.36, QED 0.87
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-TVYDAONASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1192.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2cccc(-c3ccccc3)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DGLMJIBFGDUGAB-AMAQRKRHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1203.51
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: PUDHBTGHUJUUFI-MRVGVATPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1096.35
Compound (SMILES): CCC(=O)N1c2ccccc2OC[C@H]2CN(CCc3ccccc3)CCC21
InChIKey: XJZCYMONKQXDLC-FIWHBWSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested in vitro for binding affinity towards mu opioid receptor by measuring displacement of [3H]DAGO from guinea pig brain membranes
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 364.49, ALogP 3.76, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PPLPBEAPQUBYJP-FJFJXFQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 317.76, ALogP -0.61, HBA 9, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OC2O[C@@H](C(=O)O)CC(O)C2O)C=C[C@H]3[C@H]1C5
InChIKey: CWMQXBPTKBKIND-INQFIEODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 445.47, ALogP 0.14, HBA 8, HBD 4, PSA 128.92, QED 0.48
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2[C@@H](O)c2ccc(C)cc2)N3C)cc1
InChIKey: PPVYIILPSPTLOM-CCSDVLNMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for dopamine transporter was assessed by the ability to displace [3H]WIN-35428 from rat caudate-putamen tissue
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 335.49, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIKey: CHNFJOKKVCYPMU-NGJCXOISSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Compound was evaluated for inhibition of adenylate cyclase from rat brain
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.24, ALogP 0.22, HBA 7, HBD 2, PSA 99.08, QED 0.7
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CF)O1
InChIKey: FLPYAKWFUWVFFT-KVQBGUIXSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Compound was evaluated for inhibition of adenylate cyclase from rat brain
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 271.23, ALogP 0.17, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4Cc5nn(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: MHDDZDPNIDVLNK-GUYYSMISSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vivo binding affinity fot cytosolic androgen receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.59, ALogP 3.01, HBA 5, HBD 1, PSA 72.19, QED 0.71
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc2ccccc2c1
InChIKey: HGWWVVYOQKETON-SJORKVTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by dopamine transporter of rat striata synaptosomes
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@H]1c1ccc2ccccc2c1
InChIKey: HGWWVVYOQKETON-IRXDYDNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by dopamine transporter of rat striata synaptosomes
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O[C@H]1CCCC[C@H]1CN1CCC(c2ccccc2)CC1
InChIKey: RXFQMDZDBCAQHP-ROUUACIJSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 273.42, ALogP 3.42, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C
InChIKey: QUSLQENMLDRCTO-TUVASFSCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assay
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: LKAJKIOFIWVMDJ-IYRCEVNGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: IC50 = 8325 nM (pChEMBL 5.079999923706055)
Descriptors: MW 328.5, ALogP 4.12, HBA 2, HBD 2, PSA 48.91, QED 0.75
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by dopamine transporter of rat striata synaptosomes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cn1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)sc1=S
InChIKey: ARZQAKDKORXLEG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibition of 5-LO by measuring the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.53, ALogP 5.18, HBA 5, HBD 1, PSA 38.05, QED 0.73
Compound (SMILES): COc1cccc2c1[C@@H]1CCN(CCCN3C(=O)CC4(CCCC4)CC3=O)C[C@H]1C2
InChIKey: MHYIRHUYYCXFSJ-WOJBJXKFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor with [3H]5-HT
Measurement: Ki = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 410.56, ALogP 3.76, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3OC)C[C@H]2C1
InChIKey: JUJJKXJJQWYOKH-UONOGXRCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor with [3H]5-HT
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 245.37, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1cccc2c1[C@@H]1CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)C[C@H]1C2
InChIKey: OTWHMVOGGXUZCR-NHCUHLMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor with [3H]5-HT
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 424.59, ALogP 4.15, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): C[C@@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-BLVKFPJESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus
Measurement: IC50 = 59979.11 nM (pChEMBL 4.21999979019165)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53