lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: UOXNTMLLQKBLLA-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 = 27 nM (pChEMBL 7.570000171661377)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 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 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 428.54, ALogP 4.03, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIKey: HZPQKJQPNSWLOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 18.98 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: DVJVCYXKDBNYTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 42.23 nM (pChEMBL 7.369999885559082)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: ZJQFBQHCTDDCKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 404.3, ALogP 2.77, HBA 4, HBD 3, PSA 101.29, QED 0.68
Compound (SMILES): Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: LQCUMLOMFBTKNQ-NWDGAFQWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomal fraction assessed as midazolam-1'-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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomal fraction assessed as midazolam-1'-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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomal fraction assessed as midazolam-1'-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): Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)ccc1Cl
InChIKey: RPLRVRTUXULVOV-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.86, ALogP 2.36, HBA 7, HBD 4, PSA 131.84, QED 0.63
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1ccc2c(n1)CCC2
InChIKey: WPELTQURDISYSR-GXTWGEPZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomal fraction assessed as midazolam-1'-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): COc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1OC
InChIKey: STNAXKXNXRFLMU-WDEREUQCSA-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 387.44, ALogP 1.41, HBA 9, HBD 4, PSA 150.3, QED 0.55
Compound (SMILES): CC(C)C[C@H](CN)Nc1cc(Nc2cccc(C(C)(C)C)n2)c(C(N)=O)nn1
InChIKey: MXHGIPNEGMISFM-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.52, ALogP 2.8, HBA 7, HBD 4, PSA 131.84, QED 0.55
Compound (SMILES): COc1ccc(Nc2cc(NCCN)nnc2C(N)=O)nc1C(C)C
InChIKey: DYARMNPMAGCVMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: SYK Assa: SYK kinase assay is a standard kinase assay adapted to a 96 well plate format. This assay is performed in 96-well format for IC50 determination with 8 samples which represented 10 half log dilutions and a 40 μL reaction volume. The assay measures the incorporation of radiolabeled 33P γATP into an N-terminally biotinylated peptide substrate, derived from naturally occurring phosphoacceptor consensus sequence (Biotin-11aa DY*E). Phosphorylated products were detected upon termination of reactions with EDTA and the addition of Streptavidin coated beads. Representative results are in Table II above.Assay plates: 96-well MultiScreen 0.65 um filter plates (Millipore Cat. No.: MADVNOB10) Streptavidin coated beads: Streptavidin Sepharose¿, suspension 5.0 mL, in 50 mM EDTA/PBS diluted (1:100), (Amersham, Cat. No.: 17-5113-01)Compounds: 10 mM in 100% dimethylsulfoxide (DMSO), final conc.: compound 0.003-100 uM in 10% DMSOEnzyme: SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635, stock solution 1 mg/mL, MW: 31.2 KDa, final conc.:0.0005 μM.Peptide 1: biotinylated peptide is derived from a naturally occurring phosphor-acceptor consensus sequence (Biotin-EPEGDYEEVLE), special order from QCB, stock solution 20 mM, final conc.: 5.0 μM.ATP: Adenosine-5′-triphosphate 20 mM, (ROCHE Cat. No.: 93202720), final concentration: 20 μMBuffer: HEPES: 2-Hydroxyethyl piperazine-2-ethanesulfonic acid (Sigma, Cat. No.: H-3375)final concentration: 50 mM HEPES pH7.5BSA: Bovine Serum Albumin Fraction V, fatty acid free (Roche Diagnostics GmbH, Cat. No. 9100221) diluted to a final concentration of 0.1%EDTA: EDTA stock solution 500 mM, (GIBCO, Cat. No.: 15575-038) final concentration: 0.1 mMDTT: 1,4-Dithiothreitol (Roche Diagnostics GmbH, Cat. No.: 197777), final conc.: 1 mMMgCl2×6H2O: MERCK, Cat. No.: 105833.1000, final concentration: 10 mMAssay Dilution Buffer (ADB): 50 mM HEPES, 0.1 mM EGTA, 0.1 mM Na Vanadate, 0.1 mM β-glycerophosphate, 10 mM MgCl2, 1 mM DTT, 0.1% BSA, pH 7.5Bead wash buffer: 10 g/L PBS (Phosphate buffered saline) with 2M NaCl+1% phosphoric acid.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 345.41, ALogP 1.22, HBA 8, HBD 4, PSA 141.07, QED 0.56
Compound (SMILES): CCCc1nc(Nc2cc(NCCN)nnc2C(N)=O)ccc1OC
InChIKey: BASSYYDTNNLLSN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.41, ALogP 1.05, HBA 8, HBD 4, PSA 141.07, QED 0.53
Compound (SMILES): CC(C)c1nc(Nc2cc(NCCN)nnc2C(N)=O)ccc1F
InChIKey: LMIJWMKERJOIOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.37, ALogP 1.35, HBA 7, HBD 4, PSA 131.84, QED 0.6
Compound (SMILES): CC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: RKILQDBEPHSTGP-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.57, ALogP 4.28, HBA 8, HBD 2, PSA 83.79, QED 0.49
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: RKILQDBEPHSTGP-IYARVYRRSA-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 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: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as inhibition of STAT5 phosphorylation at Tyr694 after 24 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.64, ALogP 4.79, HBA 9, HBD 1, PSA 87.89, QED 0.43
Compound (SMILES): C[C@@H](O)CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1
InChIKey: CQMZJAORBQTGTR-KCZVDYSFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 529.69, ALogP 4.55, HBA 10, HBD 2, PSA 108.12, QED 0.36
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: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as inhibition of STAT5 phosphorylation at Tyr694 after 24 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.57, ALogP 3.75, HBA 8, HBD 2, PSA 109.06, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)O)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: UGKRKUQKVQDHJB-GVAUOCQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by GF/C filters
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 628.82, ALogP 1.85, HBA 8, HBD 6, PSA 170.85, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: UBVAWNXBDTXGKH-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by GF/C filters
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 715.9, ALogP 0.32, HBA 10, HBD 8, PSA 220.18, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)N[C@@H](CO)C(N)=O)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: XSDPUQAWFMPLIY-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by GF/C filters
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 714.91, ALogP -0.28, HBA 10, HBD 8, PSA 225.97, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(N)=O)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: SFSGPWBXHQUBIN-UXJRMCABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by GF/C filters
Measurement: EC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 877.05, ALogP -2.45, HBA 15, HBD 11, PSA 305.12, QED 0.11
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)nc12
InChIKey: NZWBYPUCGPIPHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 caspase-like activity of human 20S proteasome using Ac-nLPnLD-AMC as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of beta5 subunit of immunoproteasome (unknown origin) by active-site ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 580.68, ALogP 0.64, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): C[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: BNIWMFUACZLOPT-YQWIOWDRSA-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 572.53, ALogP 6.52, HBA 4, HBD 2, PSA 99.07, QED 0.39
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: NZNGFBVHAHIICH-SLEJYSNSSA-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 572.53, ALogP 6, HBA 4, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): CC(CN1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: XKKGFXATXJLNRX-KFFHQAPZSA-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 586.56, ALogP 6.57, HBA 4, HBD 2, PSA 99.07, QED 0.37
Compound (SMILES): CC(Cc1ccc(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: IYEJXDBLROXAKV-KFFHQAPZSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 586.56, ALogP 6.39, HBA 4, HBD 2, PSA 99.07, QED 0.37
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: GTJXZSWECBRXED-YQWIOWDRSA-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 556.08, ALogP 6.01, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: FLBKBGUJIVNPLN-DZJGSNNOSA-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 571.64, ALogP 6.24, HBA 4, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(C3CC3)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: DSJZCCXIYRELAE-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 543.71, ALogP 6.09, HBA 4, HBD 2, PSA 99.07, QED 0.42
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccccc2F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: IMOOIXYZIQOPFP-FDPMZEKSSA-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 521.63, ALogP 5.36, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HUODNIWMUOVJRP-DZJGSNNOSA-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 521.63, ALogP 5.36, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: XSFDICUHIRJKNV-YQWIOWDRSA-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 556.08, ALogP 6.01, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: LAYAAHDGXMINNI-DZJGSNNOSA-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 538.09, ALogP 5.87, HBA 4, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): Cc1cccc(C2=N[C@]3(CC[C@@H](C(C)(C)C)CC3)N([C@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)C2=O)c1
InChIKey: ULGSZNGTYNJRLT-BPSCLZNTSA-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 517.67, ALogP 5.52, HBA 4, HBD 2, PSA 99.07, QED 0.5
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(Cl)c(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: BYSLNFQJIKFUDA-YQWIOWDRSA-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 572.53, ALogP 6.52, HBA 4, HBD 2, PSA 99.07, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: MNZZTNNRXMEJSU-DZJGSNNOSA-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 521.63, ALogP 5.36, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccccc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: LYFGLCCTTARGAV-YMLOERMTSA-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 503.64, ALogP 5.22, HBA 4, HBD 2, PSA 99.07, QED 0.54
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(Cl)c2F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: OVQFWCPPWPQJRZ-QIUKKZFLSA-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 556.08, ALogP 6.01, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)ccc2F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: OAFIHEAHPLKWCR-QIUKKZFLSA-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 556.08, ALogP 6.01, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(OC(F)(F)F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: UARURYJDNJXKCJ-DZJGSNNOSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 587.64, ALogP 6.11, HBA 5, HBD 2, PSA 108.3, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: CRQFAPRJNPZKRA-DZJGSNNOSA-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 571.64, ALogP 6.24, HBA 4, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(OC(F)(F)F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: DVDHHKSQHIFYBY-DZJGSNNOSA-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 587.64, ALogP 6.11, HBA 5, HBD 2, PSA 108.3, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccccc2Cl)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: ZPEAKZQNWSSGFO-FDPMZEKSSA-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 538.09, ALogP 5.87, HBA 4, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): C[C@H](c1ccc(C(=O)NCc2nnn[nH]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: PNKQRDZEXXNSKU-OQRJMNFJSA-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 582.54, ALogP 5.76, HBA 6, HBD 2, PSA 116.23, QED 0.38
Compound (SMILES): C[C@H](c1ccc(C(=O)Nc2nnn[nH]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: PFOUJNFXNRYXCU-FYOXXRTDSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 568.51, ALogP 6.08, HBA 6, HBD 2, PSA 116.23, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: XNOZTIIHBPWVBB-FLWSHOJRSA-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 588.53, ALogP 5.49, HBA 5, HBD 3, PSA 119.3, QED 0.4
Compound (SMILES): C[C@H](c1ccc(C(=O)NC[C@H](O)C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: XNOZTIIHBPWVBB-CTGQGWNASA-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 588.53, ALogP 5.49, HBA 5, HBD 3, PSA 119.3, QED 0.4
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)C1CC1
InChIKey: LDKRBOJSAIJCMR-ZSADTWRWSA-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 608.57, ALogP 6.15, HBA 6, HBD 2, PSA 116.23, QED 0.33
Compound (SMILES): 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: GUJUTYDTGYGUNR-OSOUPTDBSA-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 596.56, ALogP 6.15, HBA 6, HBD 2, PSA 116.23, QED 0.34
Compound (SMILES): CCC[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: SGDOKPUSXQWQSV-XAPASHSMSA-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 610.59, ALogP 6.54, HBA 6, HBD 2, PSA 116.23, QED 0.3
Compound (SMILES): CCCC[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: FZPPAVQOCMHNEY-CZWFEPJWSA-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 624.62, ALogP 6.93, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CCCCC[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: HFXHLNFJXQIPEB-YVNJXZLRSA-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 7.32, HBA 6, HBD 2, PSA 116.23, QED 0.23
Compound (SMILES): CC(C)C[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: LEUFFUTXGPDLGG-CZWFEPJWSA-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 624.62, ALogP 6.79, HBA 6, HBD 2, PSA 116.23, QED 0.29
Compound (SMILES): CC(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: IAQIMCJCSHASIS-YVNJXZLRSA-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): 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)) wild-type neuraminidase using MU-NANA as substrate after 1 hr
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 326.4, ALogP 0.33, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N/C(N)=N/C)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: AIBCSEZIBMKBSI-SOIKFHLCSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.42, ALogP 0.38, HBA 4, HBD 4, PSA 126.04, QED 0.39
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N/C(N)=N/O)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: RBSNCAARCFXQRL-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 342.4, ALogP 0.14, HBA 5, HBD 5, PSA 146.27, QED 0.19
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells after 2 hrs by betaplate counting analysis
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
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)N1CCC[C@H]1C(=O)N2
InChIKey: GNJDFZOSGYJNQM-OMTQQZEYSA-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 1396.66
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: KLABEMRVALZJOH-OMTQQZEYSA-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 1372.68
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 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): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](CC)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MNDLMJQJZCHYAR-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 1360.67
Compound (SMILES): NC(=S)n1nc(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc(Cl)cc2)c1O
InChIKey: VTQXXHXXOWGUNC-FMQUCBEESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
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: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.82, ALogP 4.32, HBA 8, HBD 2, PSA 131.93, QED 0.29
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)c3ccco3)cc2)cc1)c1ccco1
InChIKey: BAZUXDNJMMZAKQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP-2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate
Measurement: IC50 = 52070 nM (pChEMBL 4.28000020980835)
Descriptors: MW 372.38, ALogP 5.04, HBA 4, HBD 2, PSA 84.48, QED 0.51
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(F)(F)F)c1ccc(C(=O)NCc2nn[nH]n2)cc1
InChIKey: OSOQQVRPRYQREM-OSOUPTDBSA-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 664.56, ALogP 7.08, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CC1(CC[C@H](c2ccc(C(=O)NCc3nn[nH]n3)cc2)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=N[C@]23CC[C@@H](C(C)(C)C)CC3)CC1
InChIKey: AEKFXNJTXXOQMH-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 650.66, ALogP 7.32, HBA 6, HBD 2, PSA 116.23, QED 0.25
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: JZVVPVMTDPANQX-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 636.22, ALogP 7.05, HBA 6, HBD 2, PSA 116.23, QED 0.28
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: UMDCPMLQYQJRGI-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(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: JNOOMJGFUMIRDK-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 618.23, ALogP 6.91, HBA 6, HBD 2, PSA 116.23, QED 0.28
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: ZMYPBFYALCUUCY-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