lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: DKCXNFYTMRUNDY-YYZPWFNASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 651.78, ALogP 7.28, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: SDNURFLZOHLGIZ-YYZPWFNASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.77, ALogP 6.4, HBA 6, HBD 2, PSA 116.23, QED 0.31
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(F)c(F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HHMFHVLBGYLOLS-OWWAFECUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.76, ALogP 6.54, HBA 6, HBD 2, PSA 116.23, QED 0.3
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: WUASEUOFVJFICE-YYZPWFNASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 651.78, ALogP 7.28, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cncc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: ARMQEXPEPILDKM-JWCTYCETSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.21, ALogP 6.31, HBA 7, HBD 2, PSA 129.12, QED 0.3
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cnccc2C(F)(F)F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: WUMDASZKCLTWBH-YRJDIJRFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.77, ALogP 6.68, HBA 7, HBD 2, PSA 129.12, QED 0.28
Compound (SMILES): CC(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1
InChIKey: UDQQEELCEYXDFO-RGRSNQPISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.64, ALogP 7.18, HBA 6, HBD 2, PSA 116.23, QED 0.26
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HJKJOOGZBWPJHY-RQDKSTKUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 642.67, ALogP 8.33, HBA 4, HBD 2, PSA 99.07, QED 0.29
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=N[C@]23CC[C@@H](C(C)(C)C)CC3)cc1
InChIKey: FKLMGSIRRLOLAI-CWXOALQISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 656.7, ALogP 8.72, HBA 4, HBD 2, PSA 99.07, QED 0.28
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: QSZJSUYLKJZUKX-OWWAFECUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins followed by GLP-1 induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.67, ALogP 7.57, HBA 6, HBD 2, PSA 116.23, QED 0.26
Compound (SMILES): Cc1cc(NCCc2ccc(O)cc2)c2nncn2n1
InChIKey: IRYZTIMDNVDWKI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.31, ALogP 1.79, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: URFJTFLKZYWYJR-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.35, ALogP 2.42, HBA 4, HBD 1, PSA 73.56, QED 0.93
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)c1ccc(C(=O)/C=C/c2c(OC)cccc2OC)cc1
InChIKey: KPYBKWDWWZIWNE-YTEMWHBBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux at 5 uM after 30 mins in presence of 0.02 uM Ko143 by flow cytometry
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): O=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)cccc43)c2)c1
InChIKey: XPJOGIGKCTXMJB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of 100 nM SET7 (unknown origin)-mediated methylation of histone H3(1-20)cys-biotin at 15 to 50 uM after 5 mins by scintillation proximity assay in presence of [3H]-S-adenosyl-methionine
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 486.49, ALogP 7.63, HBA 3, HBD 2, PSA 54.26, QED 0.26
Compound (SMILES): Cc1c(-c2cn(C(C)C)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: IJTCACUKYBFEGJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 392.43, ALogP 4.74, HBA 4, HBD 1, PSA 64.23, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: KWSIQJUNYMMCTB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 614.65, ALogP 3.42, HBA 8, HBD 2, PSA 167.82, QED 0.24
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2cccc3ccccc23)cc1
InChIKey: XYCUMRCEIXIERA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Modulation of recombinant rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 492.53, ALogP 4.84, HBA 6, HBD 1, PSA 96.8, QED 0.29
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1
InChIKey: MCPPMOSBWNMSOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 414.52, ALogP 3.64, HBA 8, HBD 2, PSA 83.79, QED 0.53
Compound (SMILES): Fc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: IEPYZPJZYINELK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.51, ALogP 3.78, HBA 8, HBD 2, PSA 83.79, QED 0.47
Compound (SMILES): Clc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: YKDDWNDRNJMVDF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.96, ALogP 4.3, HBA 8, HBD 2, PSA 83.79, QED 0.45
Compound (SMILES): Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: FLNHSHVOGZEONH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 3.95, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): O=c1[nH]ccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: CYWGQHJAUWDZKC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.52, ALogP 2.94, HBA 8, HBD 3, PSA 103.76, QED 0.46
Compound (SMILES): N#Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: UOXNTMLLQKBLLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 439.53, ALogP 3.51, HBA 9, HBD 2, PSA 107.58, QED 0.5
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2nn1
InChIKey: BOEVQFOAJBRYBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.51, ALogP 3.04, HBA 9, HBD 2, PSA 96.68, QED 0.53
Compound (SMILES): C[C@@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: KDIKLUVXDINZHL-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.48, ALogP 2.08, HBA 9, HBD 3, PSA 104.02, QED 0.46
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCCC3)c2cn1
InChIKey: UKUVHVSOTZPZBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.54, ALogP 4.03, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: LQCUMLOMFBTKNQ-NWDGAFQWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomal fraction assessed as diclofenac-4'-hydroxylation preincubated for 10 mins followed by NADPH addition measured after 5 to 20 mins by RF-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.42, ALogP 1.7, HBA 7, HBD 4, PSA 131.84, QED 0.65
Compound (SMILES): Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)ccc1F
InChIKey: VYFZIPUVTIMYCJ-NWDGAFQWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomal fraction assessed as diclofenac-4'-hydroxylation preincubated for 10 mins followed by NADPH addition measured after 5 to 20 mins by RF-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.41, ALogP 1.84, HBA 7, HBD 4, PSA 131.84, QED 0.64
Compound (SMILES): Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C
InChIKey: XJZVCDVZCRLIKN-QWHCGFSZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomal fraction assessed as diclofenac-4'-hydroxylation preincubated for 10 mins followed by NADPH addition measured after 5 to 20 mins by RF-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.45, ALogP 2.01, HBA 7, HBD 4, PSA 131.84, QED 0.64
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1ccc2c(n1)CCC2
InChIKey: WPELTQURDISYSR-GXTWGEPZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomal fraction assessed as diclofenac-4'-hydroxylation preincubated for 10 mins followed by NADPH addition measured after 5 to 20 mins by RF-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.46, ALogP 1.88, HBA 7, HBD 4, PSA 131.84, QED 0.63
Compound (SMILES): CC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: RKILQDBEPHSTGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 442.57, ALogP 4.28, HBA 8, HBD 2, PSA 83.79, QED 0.49
Compound (SMILES): CC1(C)CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: ZEWPRVBMQMQROZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.6, ALogP 4.67, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1
InChIKey: AXXUSLKWELMYSS-KESTWPANSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 in human MOLM13 cells assessed as inhibition of Rb phosphorylation at Ser780 after 24 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.64, ALogP 4.79, HBA 9, HBD 1, PSA 87.89, QED 0.43
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1
InChIKey: BBUVDDPUURMFOX-SAABIXHNSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 in human MOLM13 cells assessed as inhibition of Rb phosphorylation at Ser780 after 24 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.57, ALogP 3.75, HBA 8, HBD 2, PSA 109.06, QED 0.47
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)nc12
InChIKey: NZWBYPUCGPIPHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 402.48, ALogP 0.75, HBA 9, HBD 1, PSA 109.14, QED 0.68
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc12
InChIKey: RMVSGWFTFSXFIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 388.46, ALogP 0.4, HBA 9, HBD 2, PSA 117.93, QED 0.66
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc12
InChIKey: XUFWIFGAZIFAOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.4, ALogP 0.08, HBA 9, HBD 3, PSA 134.92, QED 0.56
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCNCC4)cc3)nc12
InChIKey: CJUMHULYGOVTNU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 402.48, ALogP 0.79, HBA 9, HBD 2, PSA 117.93, QED 0.66
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIKey: IOHYMAVRQPXNQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 373.44, ALogP 1.59, HBA 8, HBD 1, PSA 105.9, QED 0.74
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12
InChIKey: LIVSCLDRZBLHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 387.47, ALogP 1.98, HBA 8, HBD 1, PSA 105.9, QED 0.73
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCN)cc3)nc12
InChIKey: JRNRDDIKLSHPOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 362.42, ALogP 0.05, HBA 9, HBD 3, PSA 140.71, QED 0.56
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: AKDFFBCMTVZHDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.35, ALogP 0.46, HBA 8, HBD 2, PSA 128.68, QED 0.72
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCN4CCOCC4)cc3)nc12
InChIKey: ALGIYGCMWHXAJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.51, ALogP 0.42, HBA 10, HBD 2, PSA 127.16, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: OGQMVFMKRZZEEH-JVCXTPEFSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 703.73
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCCCOCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: ODIWGDQSSAWSIL-GKWCIWIWSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Ac-RLR-AMC as substrate
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 583.58
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: WQAVPPWWLLVGFK-VTNASVEKSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 580.68, ALogP 0.64, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: XIYBNXSKWUTRCW-LUHWTZLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using MU-NANA as substrate after 1 hr
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 326.4, ALogP 0.33, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ZUVFSXFHLMSSND-YBLLWXDASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1312.58
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: SLZOZHRDAPBUAU-AWSRYXRKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1384.65
Compound (SMILES): NC(=S)n1nc(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc(Cl)cc2)c1O
InChIKey: VTQXXHXXOWGUNC-FMQUCBEESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 402.82, ALogP 4.32, HBA 8, HBD 2, PSA 131.93, QED 0.29
Compound (SMILES): NC(=S)n1nc(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc(Cl)c2)c1O
InChIKey: QHSCARHMNIQUDB-FMQUCBEESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.82, ALogP 4.32, HBA 8, HBD 2, PSA 131.93, QED 0.29
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: QSZJSUYLKJZUKX-OWWAFECUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor (unknown origin) by agonist displacement assay
Measurement: Ki = 2429 nM (pChEMBL 5.619999885559082)
Descriptors: MW 652.67, ALogP 7.57, HBA 6, HBD 2, PSA 116.23, QED 0.26
Compound (SMILES): O=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)cccc43)c2)c1
InChIKey: XPJOGIGKCTXMJB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of C-terminal GST-tagged human G9a-mediated-methylation of histone3 expressed in Escherichia coli BL21(DE3) by MALDI-TOF mass spectrometry
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 486.49, ALogP 7.63, HBA 3, HBD 2, PSA 54.26, QED 0.26
Compound (SMILES): Cc1c(-c2cn(C(C)C)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: IJTCACUKYBFEGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 392.43, ALogP 4.74, HBA 4, HBD 1, PSA 64.23, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: KWSIQJUNYMMCTB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 614.65, ALogP 3.42, HBA 8, HBD 2, PSA 167.82, QED 0.24
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2cccc3ccccc23)cc1
InChIKey: XYCUMRCEIXIERA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Modulation of recombinant rat GluN1/GluN2B expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 492.53, ALogP 4.84, HBA 6, HBD 1, PSA 96.8, QED 0.29
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1
InChIKey: MCPPMOSBWNMSOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 414.52, ALogP 3.64, HBA 8, HBD 2, PSA 83.79, QED 0.53
Compound (SMILES): Fc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: IEPYZPJZYINELK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.51, ALogP 3.78, HBA 8, HBD 2, PSA 83.79, QED 0.47
Compound (SMILES): Clc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: YKDDWNDRNJMVDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.96, ALogP 4.3, HBA 8, HBD 2, PSA 83.79, QED 0.45
Compound (SMILES): Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: FLNHSHVOGZEONH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.54, ALogP 3.95, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2nn1
InChIKey: BOEVQFOAJBRYBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 415.51, ALogP 3.04, HBA 9, HBD 2, PSA 96.68, QED 0.53
Compound (SMILES): C[C@@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: KDIKLUVXDINZHL-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.48, ALogP 2.08, HBA 9, HBD 3, PSA 104.02, QED 0.46
Compound (SMILES): Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: LQCUMLOMFBTKNQ-NWDGAFQWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomal fraction assessed as dextromethorphan O-demethylase preincubated for 10 mins followed by NADPH addition measured after 5 to 20 mins by RF-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.42, ALogP 1.7, HBA 7, HBD 4, PSA 131.84, QED 0.65
Compound (SMILES): Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)ccc1F
InChIKey: VYFZIPUVTIMYCJ-NWDGAFQWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomal fraction assessed as dextromethorphan O-demethylase preincubated for 10 mins followed by NADPH addition measured after 5 to 20 mins by RF-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.41, ALogP 1.84, HBA 7, HBD 4, PSA 131.84, QED 0.64
Compound (SMILES): Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C
InChIKey: XJZVCDVZCRLIKN-QWHCGFSZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomal fraction assessed as dextromethorphan O-demethylase preincubated for 10 mins followed by NADPH addition measured after 5 to 20 mins by RF-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.45, ALogP 2.01, HBA 7, HBD 4, PSA 131.84, QED 0.64
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1ccc2c(n1)CCC2
InChIKey: WPELTQURDISYSR-GXTWGEPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomal fraction assessed as dextromethorphan O-demethylase preincubated for 10 mins followed by NADPH addition measured after 5 to 20 mins by RF-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.46, ALogP 1.88, HBA 7, HBD 4, PSA 131.84, QED 0.63
Compound (SMILES): CC1(C)CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: ZEWPRVBMQMQROZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 456.6, ALogP 4.67, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1
InChIKey: BBUVDDPUURMFOX-SAABIXHNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to wild type FLT3 (unknown origin)
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.57, ALogP 3.75, HBA 8, HBD 2, PSA 109.06, QED 0.47
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)nc12
InChIKey: NZWBYPUCGPIPHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.48, ALogP 0.75, HBA 9, HBD 1, PSA 109.14, QED 0.68
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc12
InChIKey: RMVSGWFTFSXFIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.46, ALogP 0.4, HBA 9, HBD 2, PSA 117.93, QED 0.66
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc12
InChIKey: XUFWIFGAZIFAOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 363.4, ALogP 0.08, HBA 9, HBD 3, PSA 134.92, QED 0.56
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCNCC4)cc3)nc12
InChIKey: CJUMHULYGOVTNU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.48, ALogP 0.79, HBA 9, HBD 2, PSA 117.93, QED 0.66
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIKey: IOHYMAVRQPXNQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 373.44, ALogP 1.59, HBA 8, HBD 1, PSA 105.9, QED 0.74
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12
InChIKey: LIVSCLDRZBLHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.47, ALogP 1.98, HBA 8, HBD 1, PSA 105.9, QED 0.73
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCN)cc3)nc12
InChIKey: JRNRDDIKLSHPOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 362.42, ALogP 0.05, HBA 9, HBD 3, PSA 140.71, QED 0.56
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: AKDFFBCMTVZHDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 319.35, ALogP 0.46, HBA 8, HBD 2, PSA 128.68, QED 0.72
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCN4CCOCC4)cc3)nc12
InChIKey: ALGIYGCMWHXAJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 432.51, ALogP 0.42, HBA 10, HBD 2, PSA 127.16, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: OGQMVFMKRZZEEH-JVCXTPEFSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of recombinant cathepsin A (unknown origin) using Mca-Arg-Pro-Pro-Gly-Phe-Ser-Ala-Phe-Lys(Dnp)-OH as substrate incubated with enzyme for 5 mins prior to substrate challenge for 2 hrs by spectrofluorometer analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 703.73
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCCCOCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: ODIWGDQSSAWSIL-GKWCIWIWSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of recombinant cathepsin A (unknown origin) using Mca-Arg-Pro-Pro-Gly-Phe-Ser-Ala-Phe-Lys(Dnp)-OH as substrate incubated with enzyme for 5 mins prior to substrate challenge for 2 hrs by spectrofluorometer analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.58
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: WQAVPPWWLLVGFK-VTNASVEKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 580.68, ALogP 0.64, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): NC(=S)n1nc(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc(Cl)cc2)c1O
InChIKey: VTQXXHXXOWGUNC-FMQUCBEESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 402.82, ALogP 4.32, HBA 8, HBD 2, PSA 131.93, QED 0.29
Compound (SMILES): NC(=S)n1nc(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc(Cl)c2)c1O
InChIKey: QHSCARHMNIQUDB-FMQUCBEESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.82, ALogP 4.32, HBA 8, HBD 2, PSA 131.93, QED 0.29
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: QSZJSUYLKJZUKX-OWWAFECUSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR assessed as inhibition of cAMP production
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 652.67, ALogP 7.57, HBA 6, HBD 2, PSA 116.23, QED 0.26
Compound (SMILES): O=C(O)c1cccc(NCc2cccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)cccc43)c2)c1
InChIKey: XPJOGIGKCTXMJB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin)-mediated methylation of histone H3(1-20)cys-biotin after 5 mins by scintillation proximity assay in presence of [3H]-S-adenosyl-methionine
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.49, ALogP 7.63, HBA 3, HBD 2, PSA 54.26, QED 0.26
Compound (SMILES): Cc1c(-c2cn(C(C)C)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: IJTCACUKYBFEGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 4.74, HBA 4, HBD 1, PSA 64.23, QED 0.55