lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(Cl)ccc23)cc1
InChIKey: KDQBNEAEXKTWOE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 515.95, ALogP 4.82, HBA 6, HBD 2, PSA 112.59, QED 0.27
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(C)ccc23)cc1
InChIKey: SYPOLHKTNMKYKA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.54, ALogP 4.48, HBA 6, HBD 2, PSA 112.59, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1
InChIKey: ZBEMOCUXMQAKPF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 446.5, ALogP 4.18, HBA 5, HBD 2, PSA 99.7, QED 0.53
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2cccc3ccccc23)cc1
InChIKey: XYCUMRCEIXIERA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant GluN1/GluN2B expressed in Xenopus laevis oocytes assessed as reduction in current response
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 492.53, ALogP 4.84, HBA 6, HBD 1, PSA 96.8, QED 0.29
Compound (SMILES): Clc1ccc(-c2cc([C@@H]3CC[C@@H](N4CCOCC4)C[C@H]3c3ccc(Br)cc3)[nH]n2)cc1.O=C(O)C(F)(F)F
InChIKey: MYJJTXWMAOBXHS-NGPGEVGDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 500.87, ALogP 6.24, HBA 3, HBD 1, PSA 41.15, QED 0.46
Compound (SMILES): O=C(O)C(F)(F)F.O=C([C@@H]1CC[C@@H](NCc2ccc(Cl)cc2)C[C@H]1c1ccc(F)cc1)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: USMKLBUUAKGDPW-BAKKYWBDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 553.12, ALogP 7.35, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): Fc1ccc([C@@H]2CN(CCc3ccc(Cl)cc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: OPRNFWIUKJGKDK-QGLFPKSOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.44, ALogP 7.34, HBA 2, HBD 1, PSA 31.92, QED 0.3
Compound (SMILES): Fc1ccc([C@@H]2CN(CCc3ccccc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: YMCMQUBCJGRSFH-QGLFPKSOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 460, ALogP 6.69, HBA 2, HBD 1, PSA 31.92, QED 0.35
Compound (SMILES): Fc1ccc([C@H]2CN(CCc3ccccc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: YMCMQUBCJGRSFH-JUJAXGASSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460, ALogP 6.69, HBA 2, HBD 1, PSA 31.92, QED 0.35
Compound (SMILES): O=C(O)C(F)(F)F.OC(CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1)c1ccccc1
InChIKey: SRWGFSYVADQBMD-NZGSWMBDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 476, ALogP 6.18, HBA 3, HBD 2, PSA 52.15, QED 0.35
Compound (SMILES): O=C(CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: MULXWNMTBYLTHZ-KGQXAQPSSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.98, ALogP 6.33, HBA 3, HBD 1, PSA 48.99, QED 0.33
Compound (SMILES): Fc1ccc([C@@H]2CN(CCC(F)(F)F)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIKey: RNPWNLOJHOFXCW-FDOHDBATSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 451.89, ALogP 6.39, HBA 2, HBD 1, PSA 31.92, QED 0.46
Compound (SMILES): CC(C)(C)CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIKey: GFXYXECJCIISOL-NSLUPJTDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.98, ALogP 6.49, HBA 2, HBD 1, PSA 31.92, QED 0.52
Compound (SMILES): Fc1ccc(-c2cc(C3(c4ccccc4)CCN(CCc4ccccc4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F
InChIKey: GTVHCHGBEJYPGY-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.55, ALogP 5.84, HBA 2, HBD 1, PSA 31.92, QED 0.42
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1C1(c2ccccc2)CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIKey: JIENDHVEWFPTOW-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 439.58, ALogP 5.85, HBA 3, HBD 0, PSA 21.06, QED 0.38
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1C1(c2ccccn2)CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIKey: UVWNKBDPYAQETP-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 440.57, ALogP 5.25, HBA 4, HBD 0, PSA 33.95, QED 0.41
Compound (SMILES): Cc1nn(C)c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
InChIKey: XZORQADPEUSNQJ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase by CPM fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.54, ALogP 4.02, HBA 8, HBD 1, PSA 78, QED 0.52
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1
InChIKey: MCPPMOSBWNMSOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.52, ALogP 3.64, HBA 8, HBD 2, PSA 83.79, QED 0.53
Compound (SMILES): Fc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: IEPYZPJZYINELK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 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 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 432.51, ALogP 3.78, HBA 8, HBD 2, PSA 83.79, QED 0.47
Compound (SMILES): Clc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: YKDDWNDRNJMVDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.96, ALogP 4.3, HBA 8, HBD 2, PSA 83.79, QED 0.45
Compound (SMILES): Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: FLNHSHVOGZEONH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.54, ALogP 3.95, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): O=c1[nH]ccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: CYWGQHJAUWDZKC-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.52, ALogP 2.94, HBA 8, HBD 3, PSA 103.76, QED 0.46
Compound (SMILES): N#Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIKey: UOXNTMLLQKBLLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 439.53, ALogP 3.51, HBA 9, HBD 2, PSA 107.58, QED 0.5
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2nn1
InChIKey: BOEVQFOAJBRYBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 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 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 415.51, ALogP 3.04, HBA 9, HBD 2, PSA 96.68, QED 0.53
Compound (SMILES): C[C@@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: KDIKLUVXDINZHL-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 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 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 404.48, ALogP 2.08, HBA 9, HBD 3, PSA 104.02, QED 0.46
Compound (SMILES): O[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: XMWHZKQZVIMLTH-SAABIXHNSA-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 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 444.54, ALogP 3, HBA 9, HBD 3, PSA 104.02, QED 0.44
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCCC3)c2cn1
InChIKey: UKUVHVSOTZPZBW-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 = 6530 nM (pChEMBL 5.179999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 276.83 nM (pChEMBL 6.559999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 239.58 nM (pChEMBL 6.619999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 949.64 nM (pChEMBL 6.019999980926514)
Descriptors: MW 404.3, ALogP 2.77, HBA 4, HBD 3, PSA 101.29, QED 0.68
Compound (SMILES): Fc1cc(Cl)ccc1-c1nn2c(-c3ccncc3)nnc2s1
InChIKey: JCUAXIWUMYCVRQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 331.76, ALogP 3.71, HBA 6, HBD 0, PSA 55.97, QED 0.56
Compound (SMILES): Fc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)cc1Cl
InChIKey: WCVALWWIGOSVCA-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.76, ALogP 3.71, HBA 6, HBD 0, PSA 55.97, QED 0.56
Compound (SMILES): c1coc(-c2nn3c(-c4ccncc4)nnc3s2)c1
InChIKey: YQBKKVIOJKKXIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 61550 nM (pChEMBL 4.210000038146973)
Descriptors: MW 269.29, ALogP 2.51, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): c1cc(-c2nnc3sc(-c4ccoc4)nn23)ccn1
InChIKey: ZHSPLPCMTHYDMP-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 269.29, ALogP 2.51, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): CCOc1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: RVIOSYAOITZWNI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 337.41, ALogP 3.24, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): Oc1ccccc1OCc1nn2c(-c3ccncc3)nnc2s1
InChIKey: YSNNFKZOYIGHRR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 18010 nM (pChEMBL 4.739999771118164)
Descriptors: MW 325.35, ALogP 2.53, HBA 8, HBD 1, PSA 85.43, QED 0.62
Compound (SMILES): Oc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: RELWITICUCJQPR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 39150 nM (pChEMBL 4.409999847412109)
Descriptors: MW 325.35, ALogP 2.53, HBA 8, HBD 1, PSA 85.43, QED 0.62
Compound (SMILES): Cc1ccccc1OCc1nn2c(-c3ccncc3)nnc2s1
InChIKey: PINHDDJHDUBFCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 51340 nM (pChEMBL 4.289999961853027)
Descriptors: MW 323.38, ALogP 3.14, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): COc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: ACNCTYMZXJIROI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 37920 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.38, ALogP 2.84, HBA 8, HBD 0, PSA 74.43, QED 0.56
Compound (SMILES): Fc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: SCBGEFUAAJGPPR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 54090 nM (pChEMBL 4.269999980926514)
Descriptors: MW 327.34, ALogP 2.97, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: LQCUMLOMFBTKNQ-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 341.42, ALogP 1.7, HBA 7, HBD 4, PSA 131.84, QED 0.65
Compound (SMILES): CCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: WDVJRXQKCPLXTN-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.45, ALogP 1.96, HBA 7, HBD 4, PSA 131.84, QED 0.62
Compound (SMILES): CCCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: BSEKTGUNECMPGZ-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.47, ALogP 2.35, HBA 7, HBD 4, PSA 131.84, QED 0.59
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(C2CC2)n1
InChIKey: GEMHYLOIOLQZNH-GXTWGEPZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.46, ALogP 2.27, HBA 7, HBD 4, PSA 131.84, QED 0.62
Compound (SMILES): CC(C)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: DJRLVHJVKUASQC-GXTWGEPZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 369.47, ALogP 2.52, HBA 7, HBD 4, PSA 131.84, QED 0.61
Compound (SMILES): Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)ccc1F
InChIKey: VYFZIPUVTIMYCJ-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.86, ALogP 2.36, HBA 7, HBD 4, PSA 131.84, QED 0.63
Compound (SMILES): Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)c1
InChIKey: PZCQORPULJWJRQ-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 355.45, ALogP 2.01, HBA 7, HBD 4, PSA 131.84, QED 0.64
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1ccc2c(n1)CCC2
InChIKey: WPELTQURDISYSR-GXTWGEPZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 387.44, ALogP 1.41, HBA 9, HBD 4, PSA 150.3, QED 0.55
Compound (SMILES): Cc1ccc(Nc2cc(NCCN)nnc2C(N)=O)nc1C
InChIKey: GFNVZTPIIHODFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 301.35, ALogP 0.7, HBA 7, HBD 4, PSA 131.84, QED 0.62
Compound (SMILES): Cc1cc(C)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)c1
InChIKey: YUBNUBGRKUDBTN-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.46, ALogP 2.62, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): Cc1cccc(Nc2cc(Oc3cccc(F)c3)nnc2C(N)=O)n1
InChIKey: VZTTZPLGSADLLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.33, ALogP 2.95, HBA 6, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): NC(=O)c1nnc(NC2CCCCC2)cc1Nc1cccc(C2CC2)n1
InChIKey: QMOISTYNOCNAEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 352.44, ALogP 3.34, HBA 6, HBD 3, PSA 105.82, QED 0.74
Compound (SMILES): CC(C)(C)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: BCALBNNCQZJQOK-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.5, ALogP 2.69, HBA 7, HBD 4, PSA 131.84, QED 0.62
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 385.52, ALogP 2.8, HBA 7, HBD 4, PSA 131.84, QED 0.55
Compound (SMILES): Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C(C)C
InChIKey: FOVSNASTDPXXSC-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.5, ALogP 2.83, HBA 7, HBD 4, PSA 131.84, QED 0.6
Compound (SMILES): CCCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)ccc1OC
InChIKey: FJSABKGERULOPQ-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.5, ALogP 2.36, HBA 8, HBD 4, PSA 141.07, QED 0.53
Compound (SMILES): COc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C(C)C
InChIKey: QSAQGWNYEHBCEH-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.5, ALogP 2.53, HBA 8, HBD 4, PSA 141.07, QED 0.56
Compound (SMILES): COc1ccc(Nc2cc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)nc1C(C)C
InChIKey: BZQIGXCSZVOECS-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 401.47, ALogP 1.37, HBA 9, HBD 4, PSA 150.3, QED 0.54
Compound (SMILES): Cc1ccc(Nc2cc(NCCN)nnc2C(N)=O)nc1C(C)C
InChIKey: NUKCYKDQOKEXIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.41, ALogP 1.52, HBA 7, HBD 4, PSA 131.84, QED 0.61
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: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 345.41, ALogP 1.05, HBA 8, HBD 4, PSA 141.07, QED 0.53
Compound (SMILES): CC(C)c1nc(Nc2cc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)ccc1F
InChIKey: BUVISXHSPQDMOD-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.44, ALogP 1.5, HBA 8, HBD 4, PSA 141.07, QED 0.58
Compound (SMILES): CC(C)c1nc(Nc2cc(NCCN)nnc2C(N)=O)ccc1F
InChIKey: LMIJWMKERJOIOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 333.37, ALogP 1.35, HBA 7, HBD 4, PSA 131.84, QED 0.6
Compound (SMILES): CCn1c2ccccc2c2cc(Nc3ccnc(NCCCN4CCOCC4)n3)ccc21
InChIKey: AFTZZRFCMOAFCR-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 in human MDA-MB-231 cells by Western blotting based pulldown assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 430.56, ALogP 4.48, HBA 7, HBD 2, PSA 67.24, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: XPUFUQLOOZFGID-GFAJNXTCSA-N
Target: CD44 antigen (SINGLE PROTEIN), Mus musculus
UniProt: P15379
Assay: Binding affinity to immobilized recombinant mouse CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 1155.97
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)O[C@@H]8C(=O)O)[C@@H]7NC(C)=O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PLPYVXNPZDPGJJ-XVKLEQHPSA-N
Target: CD44 antigen (SINGLE PROTEIN), Mus musculus
UniProt: P15379
Assay: Binding affinity to immobilized recombinant mouse CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 1535.29
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%10C(=O)O)[C@@H]9NC(C)=O)O[C@@H]8C(=O)O)[C@@H]7NC(C)=O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: GEUBDIOSUZLMAX-ZWFIBOQLSA-N
Target: CD44 antigen (SINGLE PROTEIN), Mus musculus
UniProt: P15379
Assay: Binding affinity to immobilized recombinant mouse CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1914.61
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O[C@H]%11[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%12C(=O)O)[C@@H]%11NC(C)=O)O[C@@H]%10C(=O)O)[C@@H]9NC(C)=O)O[C@@H]8C(=O)O)[C@@H]7NC(C)=O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZKPVXCKWFSTZIT-OMUUTGNTSA-N
Target: CD44 antigen (SINGLE PROTEIN), Mus musculus
UniProt: P15379
Assay: Binding affinity to immobilized recombinant mouse CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 2293.92
Compound (SMILES): Nc1cccc2c1CCNC2
InChIKey: ZSHCQIHYOFRGNI-UHFFFAOYSA-N
Target: CD44 antigen (SINGLE PROTEIN), Mus musculus
UniProt: P15379
Assay: Binding affinity to immobilized recombinant mouse CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 1100000 nM (pChEMBL 2.9600000381469727)
Descriptors: MW 148.21, ALogP 0.91, HBA 2, HBD 2, PSA 38.05, QED 0.54
Compound (SMILES): Cc1nc[nH]c1CN1CCc2ccccc2C1
InChIKey: YMDNLKUYUOOVMM-UHFFFAOYSA-N
Target: CD44 antigen (SINGLE PROTEIN), Mus musculus
UniProt: P15379
Assay: Binding affinity to immobilized recombinant mouse CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 5500000 nM (pChEMBL 2.259999990463257)
Descriptors: MW 227.31, ALogP 2.28, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): Cc1nc[nH]c1CN1CCc2cccc(N)c2C1
InChIKey: IMWCZDDKZOUUNI-UHFFFAOYSA-N
Target: CD44 antigen (SINGLE PROTEIN), Mus musculus
UniProt: P15379
Assay: Binding affinity to immobilized recombinant mouse CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 242.33, ALogP 1.86, HBA 3, HBD 2, PSA 57.94, QED 0.79
Compound (SMILES): CC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: RKILQDBEPHSTGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
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: 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 = 2660 nM (pChEMBL 5.579999923706055)
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 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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 456.6, ALogP 4.67, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CC1(C)CCCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)C1
InChIKey: DUHXDQPGUINDGD-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 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 456.6, ALogP 4.67, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)nc4)nc32)CC1
InChIKey: GTQSNWXKTIFPBY-UAPYVXQJSA-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 = 24 nM (pChEMBL 7.619999885559082)
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)nn4)nc32)CC1
InChIKey: SIEQAYSHYKILTK-QAQDUYKDSA-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.56, ALogP 3.67, HBA 9, HBD 2, PSA 96.68, QED 0.49
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N)CC5)cn4)nc32)CC1
InChIKey: OPJBZLDDGJGVCQ-UAPYVXQJSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 456.6, ALogP 4.8, HBA 8, HBD 2, PSA 97.78, QED 0.46
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc2)CC1
InChIKey: REZSMOYMCKDNEU-XUTJKUGGSA-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 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 484.65, ALogP 5.4, HBA 8, HBD 1, PSA 75, QED 0.41
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1
InChIKey: AXXUSLKWELMYSS-KESTWPANSA-N
Target: Cyclin-dependent kinase 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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 485.64, ALogP 4.79, HBA 9, HBD 1, PSA 87.89, QED 0.43
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc2F)CC1
InChIKey: AJFKYSBQAUFOAW-KESTWPANSA-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 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 502.64, ALogP 5.54, HBA 8, HBD 1, PSA 75, QED 0.36
Compound (SMILES): COc1nc(Nc2ncc3c4ccncc4n([C@H]4CC[C@H](C)CC4)c3n2)ccc1N1CCC(N(C)C)CC1
InChIKey: VFNJLPYDAYDGKC-XUTJKUGGSA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 514.68, ALogP 5.41, HBA 9, HBD 1, PSA 84.23, QED 0.37
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: 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 = 1540 nM (pChEMBL 5.809999942779541)
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(Nc4ccc(N5CCN(C(=O)CO)CC5)nn4)nc32)CC1
InChIKey: ICVHMFOFVOYFPB-IYARVYRRSA-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 501.6, ALogP 2.91, HBA 10, HBD 2, PSA 125.19, QED 0.42
Compound (SMILES): CS(=O)(=O)CC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1
InChIKey: ZUNNOMIILKKVTF-KESTWPANSA-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 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.69, ALogP 4.53, HBA 10, HBD 1, PSA 118.79, QED 0.38
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCC6(CC5)CCS(=O)(=O)C6)nn4)nc32)CC1
InChIKey: NAYBZWXBFYYQSG-MXVIHJGJSA-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 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 546.7, ALogP 4.67, HBA 10, HBD 1, PSA 118.79, QED 0.39
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCC6(CCC(=O)N6)CC5)cn4)nc32)CC1
InChIKey: VCQXPLQAUTUUTC-MXVIHJGJSA-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 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 510.65, ALogP 5.12, HBA 8, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): COc1nc(Nc2ncc3c4ccncc4n([C@H]4CC[C@H](C)CC4)c3n2)ccc1N1CCC2(CCC(=O)N2)CC1
InChIKey: GLVVTFVSJIVSIH-MXVIHJGJSA-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 540.67, ALogP 5.13, HBA 9, HBD 2, PSA 110.09, 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: 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 = 2220 nM (pChEMBL 5.650000095367432)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 715.9, ALogP 0.32, HBA 10, HBD 8, PSA 220.18, QED 0.19