lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2cccs2)s1)C(=O)NCC#N
InChIKey: FNGYFLMRPLYNFW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 439.58, ALogP 2.29, HBA 7, HBD 2, PSA 116.13, QED 0.58
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cc2ccccc2s1)C(=O)NCC#N
InChIKey: COHDBAOKWSPGSL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.52, ALogP 1.71, HBA 6, HBD 2, PSA 116.13, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cc2ccsc2s1)C(=O)NCC#N
InChIKey: AJQHUNCVRFWZTR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 413.55, ALogP 1.77, HBA 7, HBD 2, PSA 116.13, QED 0.64
Compound (SMILES): CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: UZUOWECTKZDQDW-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.43, ALogP 0.5, HBA 5, HBD 2, PSA 116.13, QED 0.66
Compound (SMILES): CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: NCDZABJPWMBMIQ-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.59, ALogP 4.34, HBA 5, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S
InChIKey: YHIPNNUPWLSIQO-MVEZSNKKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive type inhibition of PTP1B (unknown origin) using pNPP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 561.69, ALogP 6.59, HBA 6, HBD 1, PSA 75.43, QED 0.18
Compound (SMILES): Nc1nc2c(-c3ccccn3)nccc2[nH]1
InChIKey: JZRNXAPRPJTGOG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Binding affinity to CAMK2G
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1nc2c(-c3cccnc3)nccc2[nH]1
InChIKey: CRSRGBLNXLTDTJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1nc2c(-c3cnc4ccccc4c3)nccc2[nH]1
InChIKey: IEJOMJUTRBOWNE-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Binding affinity to BMPR1B
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 261.29, ALogP 2.76, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Nc1nc2c(-c3ccccc3)nccc2[nH]1
InChIKey: FPXFUSUCOYNPNT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: ALOCKGIGFHCPRC-PIJZXYEFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (residues 24 to 108) binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by surface plasmon resonance method
Measurement: Kd = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1511.75
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: GYJHSDCYPOKOAA-RPKCDFNFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (residues 24 to 108) binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by surface plasmon resonance method
Measurement: Kd = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1529.74
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2ccccc23)cc1
InChIKey: LTGQZQQOZBAZJZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.35, ALogP 4.59, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ccccc23)cc1
InChIKey: FNRORYQZFTWMPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 4.6, HBA 5, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1.Cl
InChIKey: CZXPYCADSFGDOE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat salivary gland adrenergic alpha 1A receptor after 45 mins by liquid scintillation counter
Measurement: IC50 = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 340.42, ALogP 2.79, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
InChIKey: TUWDLUFFAHHNEF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to N-terminal portion of human Brd3 containing bromodomain BD12 expressed in Escherichia coli by isothermal titration calorimetric analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.48, ALogP 4.35, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCc2ccc3cccnc3n2)c(F)c1
InChIKey: PJKNCFGLXAEWPG-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.5, ALogP 5, HBA 5, HBD 1, PSA 81.18, QED 0.36
Compound (SMILES): Cc1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1
InChIKey: PPGSCVIDQKFZTG-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.51, ALogP 5.24, HBA 3, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: WQQRCIURTFHROP-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.92, ALogP 5.59, HBA 3, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): C[C@H](NC(=O)CCCc1ccc2cccnc2n1)c1ccc(-c2cccc(Cl)c2)cc1
InChIKey: SVOWEHYOENAPDL-SFHVURJKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.95, ALogP 6.15, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): C[C@H](NC(=O)Cc1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: SSQLYMLUWZAJTK-IBGZPJMESA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P68
Assay: Antagonist activity at human GPR99 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level at by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.54, ALogP 7.54, HBA 3, HBD 1, PSA 54.88, QED 0.23
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: HCQJUIWZWMGJRQ-VJNMKLQESA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (residues 24 to 108) binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by surface plasmon resonance method
Measurement: Kd = 569 nM (pChEMBL 6.25)
Descriptors: MW 1579.75
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: IKFSHEISEVJQHA-RMRRZSPQSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (residues 24 to 108) binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by surface plasmon resonance method
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1597.74
Compound (SMILES): CCCCCCCCCCCCCCCC#CC(=O)O
InChIKey: WEAGGGHXTMXZQA-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani DNA topoisomerase I
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 280.45, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): C[S+]([O-])(CCN)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BCUGFLFNIATCJH-MQJQZHHKSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as initial inhibition constant for ammonia dependent production of inorganic pyrophosphate by spectrophotometry analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 451.4, ALogP -1.8, HBA 12, HBD 5, PSA 227.28, QED 0.23
Compound (SMILES): C[S+]([O-])(CCC(=O)O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VRWROWIJENLOTL-DWNRMBSWSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as initial inhibition constant for ammonia dependent production of inorganic pyrophosphate by spectrophotometry analysis
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 480.4, ALogP -1.28, HBA 12, HBD 5, PSA 238.56, QED 0.22
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NC(=O)c4ccccc4)c3F)cc12
InChIKey: AEJBPCJCJUOOQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 423.38, ALogP 3.75, HBA 5, HBD 3, PSA 109, QED 0.45
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3F)cc12
InChIKey: BCTNUFBSYWOHHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 490.47, ALogP 4.55, HBA 6, HBD 3, PSA 132.79, QED 0.36
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(C(=O)Nc3cnc4[nH]ccc4c3)c2F)c1
InChIKey: OCTINXYNYAOQOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 459.46, ALogP 5.15, HBA 4, HBD 3, PSA 110.67, QED 0.38
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(C(=O)Nc3cnc4[nH]ncc4c3)c2F)c1
InChIKey: CERMBKOXBCBJBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 460.44, ALogP 4.54, HBA 5, HBD 3, PSA 123.56, QED 0.4
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(C(=O)Nc3cnc4[nH]nc(C5CC5)c4c3)c2F)c1
InChIKey: MPCHYONBCBSBOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 500.51, ALogP 5.42, HBA 5, HBD 3, PSA 123.56, QED 0.33
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3F)cc12
InChIKey: QBIYTYHEYKLAEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.48, ALogP 4.41, HBA 6, HBD 3, PSA 132.79, QED 0.38
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)cc12
InChIKey: KTFLVJHECROJBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as ERK phosphorylation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.49, ALogP 4.27, HBA 6, HBD 3, PSA 132.79, QED 0.4
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ccccc23)cc1OC
InChIKey: KUOPIOOHUKNOLU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 337.4, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ccccc23)cc(OC)c1
InChIKey: GFUOWRQBWPPCAN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ccccc23)cc(OC)c1OC
InChIKey: LMEOHKMIEQLWAV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 4.61, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): c1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: JPXJJCVIMPLNJV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.36, ALogP 4.32, HBA 6, HBD 1, PSA 56.27, QED 0.6
Compound (SMILES): c1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: UREGYTRXPMVEHA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 4.36, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1ccccc12
InChIKey: KKMLAYUJWHOJQF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 5.49, HBA 4, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2ccccc23)ccc1O
InChIKey: IPZUOCXHZOQAET-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.35, ALogP 4.2, HBA 7, HBD 2, PSA 101.18, QED 0.33
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2ncccc23)cc1
InChIKey: JGUQMQCFPAZEKI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 3.98, HBA 5, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ncccc23)cc1
InChIKey: WIFOXPKESRHYHE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.99, HBA 6, HBD 1, PSA 59.93, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ncccc23)cc1OC
InChIKey: RRSLDOYAXGMBNS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ncccc23)cc(OC)c1
InChIKey: VLLFJTFIMFAMHU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ncccc23)cc(OC)c1OC
InChIKey: IMHKXKVADRFFTM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 4.01, HBA 8, HBD 1, PSA 78.39, QED 0.57
Compound (SMILES): c1cnc2sc3c(Nc4ccc5c(c4)OCO5)ncnc3c2c1
InChIKey: LVNZBXCFXHFTQC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 3.71, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): c1cnc2sc3c(Nc4ccc5c(c4)OCCO5)ncnc3c2c1
InChIKey: ZLYKDOBELWDLPU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.38, ALogP 3.75, HBA 7, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1ncccc12
InChIKey: FXDMBCMWUZIXKM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.23, ALogP 4.88, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2ncccc23)ccc1O
InChIKey: PCHBNTHBCBOGKF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.34, ALogP 3.6, HBA 8, HBD 2, PSA 114.07, QED 0.33
Compound (SMILES): Nc1ncnc2c1sc1cccnc12
InChIKey: YFKSMVOYQWGJMD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2cccnc23)cc1
InChIKey: QPLZVYBKAOHSFK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 3.98, HBA 5, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cccnc23)cc1
InChIKey: LRWJXPSIMFXALX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.99, HBA 6, HBD 1, PSA 59.93, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cccnc23)cc1OC
InChIKey: PDKXYUUKFJRUJB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2cccnc23)cc(OC)c1
InChIKey: XRELQNONUZYLRQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2cccnc23)cc(OC)c1OC
InChIKey: MLGHKWWHCUITRS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 4.01, HBA 8, HBD 1, PSA 78.39, QED 0.57
Compound (SMILES): c1cnc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: PSSIXBATOYCFCT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 3.71, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): c1cnc2c(c1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: ANWBGUZQWHFICY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.38, ALogP 3.75, HBA 7, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1cccnc12
InChIKey: JZCFUJHJFZNRMJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.23, ALogP 4.88, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2cccnc23)ccc1O
InChIKey: MDCALODNLAWVNI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 339.34, ALogP 3.6, HBA 8, HBD 2, PSA 114.07, QED 0.33
Compound (SMILES): Nc1ncnc2c1sc1nccnc12
InChIKey: IRIJFYWYXXCVCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.23, ALogP 1.22, HBA 6, HBD 1, PSA 77.58, QED 0.59
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2nccnc23)cc1
InChIKey: QVTZUVSGMSNGBX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.33, ALogP 3.38, HBA 6, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2nccnc23)cc1
InChIKey: RYMPCPHCHFQOCO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.35, ALogP 3.39, HBA 7, HBD 1, PSA 72.82, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2nccnc23)cc1OC
InChIKey: NFEZJKXNMBXBON-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.38, ALogP 3.4, HBA 8, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2nccnc23)cc(OC)c1
InChIKey: YJUARYWBIVZITR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.38, ALogP 3.4, HBA 8, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2nccnc23)cc(OC)c1OC
InChIKey: CFOVHFUHDXGATM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.41, ALogP 3.4, HBA 9, HBD 1, PSA 91.28, QED 0.57
Compound (SMILES): c1cnc2c(n1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: SQZNHNXQJJQZRX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.34, ALogP 3.11, HBA 8, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): c1cnc2c(n1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: VURRSIZKPBCUTB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.36, ALogP 3.15, HBA 8, HBD 1, PSA 82.05, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1nccnc12
InChIKey: UDAWMUARRDRNEY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.21, ALogP 4.28, HBA 6, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2nccnc23)ccc1O
InChIKey: QKAMKURTOOUYTE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.32, ALogP 2.99, HBA 9, HBD 2, PSA 126.96, QED 0.33
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(O)c2O1.Cl
InChIKey: IECDJRLGTAPRLT-ZOWNYOTGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 361.39, ALogP 2.22, HBA 7, HBD 2, PSA 78.41, QED 0.7
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(O)c2O1.Cl
InChIKey: IECDJRLGTAPRLT-BTQNPOSSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.39, ALogP 2.22, HBA 7, HBD 2, PSA 78.41, QED 0.7
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(OC)c2O1.Cl
InChIKey: SVIGTXXLLPDUPU-UQKRIMTDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(OC)c2O1.Cl
InChIKey: SVIGTXXLLPDUPU-PFEQFJNWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(Cl)c2O1.Cl
InChIKey: SRZQASDTTLSGGK-ZOWNYOTGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 379.84, ALogP 3.17, HBA 6, HBD 1, PSA 58.18, QED 0.71
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(Cl)c2O1.Cl
InChIKey: SRZQASDTTLSGGK-BTQNPOSSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.84, ALogP 3.17, HBA 6, HBD 1, PSA 58.18, QED 0.71
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(F)c2O1.Cl
InChIKey: GUKQFCSRQQWTQO-ZOWNYOTGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 363.39, ALogP 2.65, HBA 6, HBD 1, PSA 58.18, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(F)c2O1.Cl
InChIKey: GUKQFCSRQQWTQO-BTQNPOSSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 363.39, ALogP 2.65, HBA 6, HBD 1, PSA 58.18, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2c(OC)cccc2O1.Cl
InChIKey: DJRYYCRQDCUSHQ-UQKRIMTDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2c(OC)cccc2O1.Cl
InChIKey: DJRYYCRQDCUSHQ-PFEQFJNWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1
InChIKey: SWKGPCNQBPGWNX-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 458.42, ALogP 5.08, HBA 5, HBD 1, PSA 80.91, QED 0.39
Compound (SMILES): Clc1cccc(-c2ccc(-c3nnc(CCCc4ccc5cccnc5n4)o3)cc2)c1
InChIKey: ARQMZUQHYGRGKL-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.91, ALogP 6.18, HBA 5, HBD 0, PSA 64.7, QED 0.32
Compound (SMILES): FC(F)(F)Oc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1Cl
InChIKey: SCIJCWVEPLKBGV-UHFFFAOYSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P68
Assay: Antagonist activity at human GPR99 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level at by FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.83, ALogP 5.8, HBA 6, HBD 0, PSA 73.93, QED 0.33
Compound (SMILES): FC(F)(F)c1cc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)ccc1Cl
InChIKey: IEIRGUKKLCLATB-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IYF9
Assay: Antagonist activity at rat GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 432.83, ALogP 5.92, HBA 5, HBD 0, PSA 64.7, QED 0.35
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2nnc(-c3nn[nH]n3)s2)CC1
InChIKey: VQKYSMOEFGIRDT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.39, ALogP 2.78, HBA 8, HBD 1, PSA 92.71, QED 0.72
Compound (SMILES): Fc1ccc(Br)c(OC2CCN(c3nnc(-c4nn[nH]n4)s3)CC2)c1
InChIKey: VJYMDTMHJYNRJZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 12588 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.28, ALogP 2.67, HBA 8, HBD 1, PSA 92.71, QED 0.69
Compound (SMILES): O=C(O)Cn1nnc(-c2nnc(N3CCC(Oc4cc(F)ccc4Br)CC3)s2)n1
InChIKey: SVTBUTPWEOUGGT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 484.31, ALogP 2.23, HBA 10, HBD 1, PSA 119.15, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3C2CCCCCCC2)n(C)c1=O
InChIKey: OIWPHFNDHLZVBX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 359.47, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3CCC2=CCCCC2)n(C)c1=O
InChIKey: LKCSNKWGJJWMOM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 357.46, ALogP 1.92, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3CC2CCCCC2)n(C)c1=O
InChIKey: IHTLSQPYGRNVIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 345.45, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.83
Compound (SMILES): CC1CCCCC1N1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: PUQSWEUKBZISOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 345.45, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): CC1CCC(N2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: LFXRTFFVHPQKMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 345.45, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): CC(=O)OC1CCC(N2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: CSGMEJFYAZKTRL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 389.46, ALogP 0.91, HBA 9, HBD 0, PSA 91.36, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3C2CCC(O)CC2)n(C)c1=O
InChIKey: MZIMPYSWXRNVNK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 347.42, ALogP 0.34, HBA 8, HBD 1, PSA 85.29, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3C2CCCCC2)n(C)c1=O
InChIKey: QOINXGOUPLMRDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 331.42, ALogP 1.37, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3C2CCCC2)n(C)c1=O
InChIKey: ZGZDEIPGKCRDQM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 317.39, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIKey: NTVDMWAYKWUHOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCCCCC2)n(C)c1=O
InChIKey: YFQITQSJBLXADJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 345.45, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCCCC2)n(C)c1=O
InChIKey: PBNRQXVUHNAMHL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 331.42, ALogP 1.37, HBA 7, HBD 0, PSA 65.06, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCC2=CCCCC2)n(C)c1=O
InChIKey: SWNYYOGHDZUOLU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.43, ALogP 1.53, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): C[C@@H](C1CCCCC1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: WITLLQNHGCJKLG-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.45, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.83
Compound (SMILES): C[C@H](C1CCCCC1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: WITLLQNHGCJKLG-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.45, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.83
Compound (SMILES): CC(C1CCCCC1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: WITLLQNHGCJKLG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 345.45, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.83