lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(n1)C1(CO2)C(=O)N(Cc2ncccc2C(F)(F)F)c2ccccc21
InChIKey: CSZZBZZJRFCGLZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 427.38, ALogP 3.73, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CCCCCN1C(=O)C2(COc3cc(F)c(F)cc32)c2ccccc21
InChIKey: JJFQLYUVJGTGIW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.37, ALogP 4.18, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCN1C(=O)C2(COc3cc(OC)ccc32)c2ccccc21
InChIKey: JEILWWWNOFYNRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 337.42, ALogP 3.91, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C1N(Cc2ccccn2)c2ccccc2C12COc1cc(F)c(F)cc12
InChIKey: MYQDQFCMCMXVDJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.35, ALogP 3.59, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CN(C)c1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1
InChIKey: PYJDJNXQWBEONH-CHHVJCJISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 297.31, ALogP 2.78, HBA 5, HBD 2, PSA 70, QED 0.83
Compound (SMILES): CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O
InChIKey: WPSHDIROLRLHJR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P77488
Assay: Inhibition of his-tagged recombinant Escherichia coli W3110 DXPS
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 253.69, ALogP 2.17, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: UHZDMUCWAYRRHW-MRZGDXHCSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 39784 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.79, ALogP 3.06, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)OC
InChIKey: HNWWZHYINOTXRH-HSSPRWGWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 56719 nM (pChEMBL 4.25)
Descriptors: MW 309.79, ALogP 3.06, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: HQRGSBHKKKWODU-KRWDZBQOSA-N
Target: G2/mitotic-specific cyclin-B (SINGLE PROTEIN), Asterina pectinifera
UniProt: P18063
Assay: Inhibition of Asteroidea (starfish) Cyclin-dependent kinase 1/cyclin B isolated from oocyte using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: CIDXXRSLUUUBDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CC(O)C(O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: XGRKGHCNVDZQGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.48, ALogP 2.72, HBA 10, HBD 4, PSA 133.9, QED 0.33
Compound (SMILES): CC(C)CC[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: RIQWKUQUCYXBGU-IBGZPJMESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 446.56, ALogP 4.77, HBA 9, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(-c4cncnc4)c3)nc(Cl)nc21
InChIKey: SFIQNGXRRVFNJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: CFVOEIRDSYTLGT-GOSISDBHSA-N
Target: G2/mitotic-specific cyclin-B (SINGLE PROTEIN), Asterina pectinifera
UniProt: P18063
Assay: Inhibition of Asteroidea (starfish) Cyclin-dependent kinase 1/cyclin B isolated from oocyte using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: CFVOEIRDSYTLGT-SFHVURJKSA-N
Target: G2/mitotic-specific cyclin-B (SINGLE PROTEIN), Asterina pectinifera
UniProt: P18063
Assay: Inhibition of Asteroidea (starfish) Cyclin-dependent kinase 1/cyclin B isolated from oocyte using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: GNTSKAUZBDGNGK-LJQANCHMSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: ZSSHCAVAAPDLII-UHFFFAOYSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PBTNYNHOVGFGNO-QGZVFWFLSA-N
Target: G2/mitotic-specific cyclin-B (SINGLE PROTEIN), Asterina pectinifera
UniProt: P18063
Assay: Inhibition of Asteroidea (starfish) Cyclin-dependent kinase 1/cyclin B isolated from oocyte using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PBTNYNHOVGFGNO-KRWDZBQOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-GOSISDBHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(Cl)nc21
InChIKey: ZUVCFDIRJGFVPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: LQYHWFFRRIMAPW-GOSISDBHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: LQYHWFFRRIMAPW-SFHVURJKSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-LJQANCHMSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-IBGZPJMESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)CC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: ZWHTWAOLEGXRTP-FQEVSTJZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.56, ALogP 4.77, HBA 9, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(NC(O)CCO)nc21
InChIKey: AJLCOLFEZAFAFY-UHFFFAOYSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.48, ALogP 2.72, HBA 10, HBD 4, PSA 133.9, QED 0.32
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: FHDFIUFWMGMGTR-UHFFFAOYSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(Cl)nc21
InChIKey: FLJYQCQKUPDJCC-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B (SINGLE PROTEIN), Asterina pectinifera
UniProt: P18063
Assay: Inhibition of Asteroidea (starfish) Cyclin-dependent kinase 1/cyclin B isolated from oocyte using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: HQRGSBHKKKWODU-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: AUSJVHOZNUUITQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.44, ALogP 4.49, HBA 4, HBD 0, PSA 52.6, QED 0.39
Compound (SMILES): CCc1ccc(NCc2ccc(C)cc2)cc1
InChIKey: RANBQUSKDOSQIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.34, ALogP 4.17, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCc1ccc(NCc2ccccc2)cc1
InChIKey: WKPODACDMVTDPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.31, ALogP 3.86, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): COc1ccc(NCc2ccc(C)cc2)cc1
InChIKey: LNTCVDXWYBHGBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 227.31, ALogP 3.62, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CCOc1ccc(NCc2ccc(C)cc2)cc1
InChIKey: ZEHGKIJRHQCNPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.33, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCOc1ccc(NCc2ccccc2)cc1
InChIKey: ZAUVBVZMMZMKSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.31, ALogP 3.7, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cc1ccc(CNc2ccc(Cl)cc2)cc1
InChIKey: NEBOTWDYNFJHNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.73, ALogP 4.26, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): Clc1ccc(NCc2ccccc2)cc1
InChIKey: MMEIYVXPSXIGET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.7, ALogP 3.95, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Brc1ccc(NCc2ccccc2)cc1
InChIKey: AZLKZLKCCRFAAE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.15, ALogP 4.06, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): Cc1ccc(CNc2ccc(F)cc2)cc1
InChIKey: OCGKEBAELVFTEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.27, ALogP 3.75, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Fc1ccc(NCc2ccccc2)cc1
InChIKey: VGUGAUNYDBPMQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.24, ALogP 3.44, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Cc1ccc(CNc2ccc(I)cc2)cc1
InChIKey: MYCDMONPQLQBSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.18, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): Ic1ccc(NCc2ccccc2)cc1
InChIKey: XRLJKIYWSQACLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.15, ALogP 3.9, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): O=C(/C=C/C(=O)N(Cc1ccccc1)c1ccccc1)N(Cc1ccccc1)c1ccccc1
InChIKey: KGVFWOOVIZYTMI-QURGRASLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 446.55, ALogP 6.01, HBA 2, HBD 0, PSA 40.62, QED 0.31
Compound (SMILES): CCc1ccc(N(Cc2ccc(C)cc2)C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(CC)cc2)cc1
InChIKey: LIGUZSNDQJQROZ-WCWDXBQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 29380 nM (pChEMBL 4.53000020980835)
Descriptors: MW 530.71, ALogP 7.75, HBA 2, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): CCc1ccc(N(Cc2ccccc2)C(=O)/C=C/C(=O)N(Cc2ccccc2)c2ccc(CC)cc2)cc1
InChIKey: SBQJYNQHILHUMK-WCWDXBQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 32160 nM (pChEMBL 4.489999771118164)
Descriptors: MW 502.66, ALogP 7.13, HBA 2, HBD 0, PSA 40.62, QED 0.22
Compound (SMILES): COc1ccc(N(Cc2ccc(C)cc2)C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(OC)cc2)cc1
InChIKey: MOOKXCTYFHTOAR-QURGRASLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 534.66, ALogP 6.64, HBA 4, HBD 0, PSA 59.08, QED 0.21
Compound (SMILES): COc1ccc(N(Cc2ccccc2)C(=O)/C=C/C(=O)N(Cc2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: XWUXKSLUDPRQOL-QURGRASLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 506.6, ALogP 6.03, HBA 4, HBD 0, PSA 59.08, QED 0.25
Compound (SMILES): CCOc1ccc(N(Cc2ccc(C)cc2)C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(OCC)cc2)cc1
InChIKey: WEVMEDTWOLADBC-WCWDXBQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 562.71, ALogP 7.42, HBA 4, HBD 0, PSA 59.08, QED 0.17
Compound (SMILES): CCOc1ccc(N(Cc2ccccc2)C(=O)/C=C/C(=O)N(Cc2ccccc2)c2ccc(OCC)cc2)cc1
InChIKey: ZWDVATNLINUDEM-WCWDXBQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 534.66, ALogP 6.81, HBA 4, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): Cc1ccc(CN(C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIKey: XZJXJPNXBUNVQR-QURGRASLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 43080 nM (pChEMBL 4.369999885559082)
Descriptors: MW 502.66, ALogP 7.24, HBA 2, HBD 0, PSA 40.62, QED 0.24
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)/C=C/C(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1
InChIKey: QRVVNXVKGNVQBA-QURGRASLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 12540 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.6, ALogP 6.63, HBA 2, HBD 0, PSA 40.62, QED 0.27
Compound (SMILES): Cc1ccc(CN(C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIKey: YJDSSOYNXARFJZ-FMQUCBEESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 543.49, ALogP 7.93, HBA 2, HBD 0, PSA 40.62, QED 0.21
Compound (SMILES): O=C(/C=C/C(=O)N(Cc1ccccc1)c1ccc(Cl)cc1)N(Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: KWZPMLNYYWTTFK-FMQUCBEESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.44, ALogP 7.32, HBA 2, HBD 0, PSA 40.62, QED 0.23
Compound (SMILES): Cc1ccc(CN(C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIKey: PLDWFLABSYARTP-FMQUCBEESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 632.4, ALogP 8.15, HBA 2, HBD 0, PSA 40.62, QED 0.18
Compound (SMILES): O=C(/C=C/C(=O)N(Cc1ccccc1)c1ccc(Br)cc1)N(Cc1ccccc1)c1ccc(Br)cc1
InChIKey: VJOXWLBJJPCFKK-FMQUCBEESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 604.34, ALogP 7.53, HBA 2, HBD 0, PSA 40.62, QED 0.2
Compound (SMILES): Cc1ccc(CN(C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: BJFQHAIHDSGOBF-FMQUCBEESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 510.58, ALogP 6.9, HBA 2, HBD 0, PSA 40.62, QED 0.24
Compound (SMILES): O=C(/C=C/C(=O)N(Cc1ccccc1)c1ccc(F)cc1)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: AJUDYRZNTVYIGA-FMQUCBEESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.53, ALogP 6.29, HBA 2, HBD 0, PSA 40.62, QED 0.28
Compound (SMILES): Cc1ccc(CN(C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(I)cc2)c2ccc(I)cc2)cc1
InChIKey: MJWYUXJKKQNHIX-FMQUCBEESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 17720 nM (pChEMBL 4.75)
Descriptors: MW 726.4, ALogP 7.84, HBA 2, HBD 0, PSA 40.62, QED 0.14
Compound (SMILES): O=C(/C=C/C(=O)N(Cc1ccccc1)c1ccc(I)cc1)N(Cc1ccccc1)c1ccc(I)cc1
InChIKey: WXVCUMPESHSJNI-FMQUCBEESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 698.34, ALogP 7.22, HBA 2, HBD 0, PSA 40.62, QED 0.14
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
InChIKey: XLTANAWLDBYGFU-JSIWIKNZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of human (alpha4)2(beta2)3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response in presence of 3 uM acetylcholine by two-electrode voltage-clamp method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): COc1ccc2c(n1)C1(CO2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21
InChIKey: KFNVAIUTZXCDKO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.36, ALogP 3.93, HBA 5, HBD 0, PSA 64.8, QED 0.65
Compound (SMILES): CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O
InChIKey: WPSHDIROLRLHJR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P77488
Assay: Inhibition of Escherichia coli DXPS assessed as inhibition constant in presence of pyruvate
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 253.69, ALogP 2.17, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: UHZDMUCWAYRRHW-MRZGDXHCSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 48850 nM (pChEMBL 4.309999942779541)
Descriptors: MW 309.79, ALogP 3.06, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)OC
InChIKey: HNWWZHYINOTXRH-HSSPRWGWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 46610 nM (pChEMBL 4.329999923706055)
Descriptors: MW 309.79, ALogP 3.06, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: HQRGSBHKKKWODU-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-GOSISDBHSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: CIDXXRSLUUUBDG-UHFFFAOYSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CC(O)C(O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: XGRKGHCNVDZQGD-UHFFFAOYSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.48, ALogP 2.72, HBA 10, HBD 4, PSA 133.9, QED 0.33
Compound (SMILES): CC(C)CC[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: RIQWKUQUCYXBGU-IBGZPJMESA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 446.56, ALogP 4.77, HBA 9, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(-c4cncnc4)c3)nc(Cl)nc21
InChIKey: SFIQNGXRRVFNJS-UHFFFAOYSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: CFVOEIRDSYTLGT-GOSISDBHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: CFVOEIRDSYTLGT-SFHVURJKSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: GNTSKAUZBDGNGK-LJQANCHMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: ZSSHCAVAAPDLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PBTNYNHOVGFGNO-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PBTNYNHOVGFGNO-KRWDZBQOSA-N
Target: G2/mitotic-specific cyclin-B (SINGLE PROTEIN), Asterina pectinifera
UniProt: P18063
Assay: Inhibition of Asteroidea (starfish) Cyclin-dependent kinase 1/cyclin B isolated from oocyte using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-SFHVURJKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(Cl)nc21
InChIKey: ZUVCFDIRJGFVPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: LQYHWFFRRIMAPW-GOSISDBHSA-N
Target: G2/mitotic-specific cyclin-B (SINGLE PROTEIN), Asterina pectinifera
UniProt: P18063
Assay: Inhibition of Asteroidea (starfish) Cyclin-dependent kinase 1/cyclin B isolated from oocyte using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: LQYHWFFRRIMAPW-SFHVURJKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BOLOCLITWRGHFA-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)CC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: ZWHTWAOLEGXRTP-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 446.56, ALogP 4.77, HBA 9, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(NC(O)CCO)nc21
InChIKey: AJLCOLFEZAFAFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 420.48, ALogP 2.72, HBA 10, HBD 4, PSA 133.9, QED 0.32
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: FHDFIUFWMGMGTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(Cl)nc21
InChIKey: FLJYQCQKUPDJCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: HQRGSBHKKKWODU-QGZVFWFLSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: AUSJVHOZNUUITQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 322.44, ALogP 4.49, HBA 4, HBD 0, PSA 52.6, QED 0.39
Compound (SMILES): CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O
InChIKey: WPSHDIROLRLHJR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P77488
Assay: Uncompetitive inhibition of Escherichia coli DXPS assessed as inhibition constant in presence of fixed concentration of GAP and varying concentration of pyruvate by Lineweaver-burk plot analysis
Measurement: Ki = 83600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 253.69, ALogP 2.17, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: HQRGSBHKKKWODU-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37