lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: WMCOYUSJXXCHFH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.33, ALogP 4.4, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1F
InChIKey: OOCHZXDFBWHESO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.34, ALogP 3.25, HBA 6, HBD 2, PSA 103.59, QED 0.76
Compound (SMILES): Nc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1C(F)(F)F
InChIKey: SVSZTXXQQAHXPL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.36, ALogP 3.85, HBA 6, HBD 3, PSA 105.82, QED 0.6
Compound (SMILES): O=C(Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: TYSWQVDVSLVQDM-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 432.39, ALogP 3.84, HBA 8, HBD 2, PSA 110.51, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-n2cncn2)c(F)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: JHBYLWIAIDQDIC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.38, ALogP 2.96, HBA 8, HBD 2, PSA 110.51, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1-c1cn[nH]c1
InChIKey: PWMMEGBMFSUOKK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 377.43, ALogP 3.94, HBA 6, HBD 3, PSA 108.48, QED 0.5
Compound (SMILES): N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1-c1cn[nH]c1
InChIKey: PNYZVACPJDKKEE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.42, ALogP 3.51, HBA 7, HBD 3, PSA 132.27, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: VILVOUXTNLPORY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.4, ALogP 4.65, HBA 6, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)c(F)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: LTGXZKCNRZWVRO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.4, ALogP 3.57, HBA 7, HBD 2, PSA 97.62, QED 0.56
Compound (SMILES): N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1-c1ccc[nH]1
InChIKey: MHEJZOAPKKWZJF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 387.43, ALogP 4.11, HBA 6, HBD 3, PSA 119.38, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccc(-c2ccncc2)n1
InChIKey: IQVIVUCZIJXEDE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.22, ALogP 5.09, HBA 3, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): S=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: UWISMMMGEUUKRE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.3, ALogP 4.72, HBA 5, HBD 2, PSA 62.73, QED 0.64
Compound (SMILES): N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: VMABTGPVNZBBCQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.25, ALogP 4.37, HBA 5, HBD 3, PSA 86.58, QED 0.47
Compound (SMILES): O=c1c(Nc2ccc(Cl)c(Cl)c2)c(Nc2nnc(-c3ccncc3)s2)c1=O
InChIKey: HIKDEHZLRZETSG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 418.27, ALogP 3.99, HBA 8, HBD 2, PSA 96.87, QED 0.47
Compound (SMILES): N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Cl
InChIKey: VNTLJDTUZPBYMW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.8, ALogP 3.77, HBA 6, HBD 2, PSA 103.59, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Cl
InChIKey: NKCLXTKCLZTUID-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.81, ALogP 4.21, HBA 5, HBD 2, PSA 79.8, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: PAZVYPUVJSWDHK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.79, ALogP 4.92, HBA 5, HBD 2, PSA 79.8, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1nnc(-c2ccncc2)s1
InChIKey: JPHGPQCCVGFNHJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.79, ALogP 3.81, HBA 7, HBD 2, PSA 122.94, QED 0.53
Compound (SMILES): Nc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Cl
InChIKey: NGUBGMAZFOWUIC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.8, ALogP 3.48, HBA 6, HBD 3, PSA 105.82, QED 0.63
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1Cl
InChIKey: ANTAZQRSWZDWMA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.8, ALogP 3.77, HBA 6, HBD 2, PSA 103.59, QED 0.74
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIKey: PVXKRZDZGADUFN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.35, ALogP 3.12, HBA 6, HBD 2, PSA 103.59, QED 0.77
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2nnc(-c3ccncc3)s2)c1
InChIKey: PNAWKMZKOVQRAI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.35, ALogP 3.12, HBA 6, HBD 2, PSA 103.59, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2cccnc2)s1
InChIKey: NDDFZBKJVUZTAQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 366.23, ALogP 4.55, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): Nc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1
InChIKey: LCDKIGKXANZRMT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 380.26, ALogP 4.74, HBA 5, HBD 3, PSA 92.93, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: AHIJPMOBBZPOCG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.25, ALogP 5.16, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): CNc1nc(NCCN)ncc1C(N)=O
InChIKey: ALYYEJSTMRTGLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of spleen tyrosine kinase (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP -1.01, HBA 6, HBD 4, PSA 118.95, QED 0.49
Compound (SMILES): CNC(=O)c1cnc(NCCN)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: WJXFRMGJTKUHRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of spleen tyrosine kinase (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.34, ALogP 1.97, HBA 6, HBD 4, PSA 104.96, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cnc(NCCN)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: BNEFTUWDOUEIHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of spleen tyrosine kinase (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.36, ALogP 2.31, HBA 6, HBD 3, PSA 96.17, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc31)cn2C
InChIKey: CSTIJWAITVTRRU-GRSHGNNSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of spleen tyrosine kinase (unknown origin)
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 439.54, ALogP 3.76, HBA 5, HBD 2, PSA 89.43, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(C(N)=O)cc1
InChIKey: VIPMBJSGYWWHAO-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 177.25, ALogP 2.08, HBA 1, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): Nc1cccc(Br)n1
InChIKey: BKLJUYPLUWUEOQ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 173.01, ALogP 1.43, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): Nc1nnc(-c2cccc(Cl)c2)o1
InChIKey: ZESRETSPEZRIPB-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at Pseudomonas aeruginosa PA14 PqsR expressed in Eschericia coli DH5-alpha assessed as inhibition of PQS-induced protein activation by beta-galactosidase reporter gene assay
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 195.61, ALogP 1.97, HBA 4, HBD 1, PSA 64.94, QED 0.76
Compound (SMILES): Nc1nnc(-c2ccccc2)o1
InChIKey: CQSFYCBGVMWPCM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 161.16, ALogP 1.32, HBA 4, HBD 1, PSA 64.94, QED 0.68
Compound (SMILES): Nc1nnc(-c2cccc(Br)c2)o1
InChIKey: CVVNMXRTDJRCHC-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at Pseudomonas aeruginosa PA14 PqsR expressed in Eschericia coli DH5-alpha assessed as inhibition of PQS-induced protein activation by beta-galactosidase reporter gene assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 240.06, ALogP 2.08, HBA 4, HBD 1, PSA 64.94, QED 0.83
Compound (SMILES): Nc1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: SFKXKVUEXCFQLZ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at Pseudomonas aeruginosa PA14 PqsR expressed in pqs gene-deficient Pseudomonas aeruginosa PA14 by beta-galactosidase reporter gene assay
Measurement: EC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 229.16, ALogP 2.34, HBA 4, HBD 1, PSA 64.94, QED 0.81
Compound (SMILES): N#Cc1cccc(-c2nnc(N)o2)c1
InChIKey: NBSLHZOUTRJQPP-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at Pseudomonas aeruginosa PA14 PqsR expressed in Eschericia coli DH5-alpha assessed as inhibition of PQS-induced protein activation by beta-galactosidase reporter gene assay
Measurement: EC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 186.17, ALogP 1.19, HBA 5, HBD 1, PSA 88.73, QED 0.72
Compound (SMILES): Nc1nnc(-c2cccc(OC(F)(F)F)c2)o1
InChIKey: CTXAKNKEPDTZNF-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at Pseudomonas aeruginosa PA14 PqsR expressed in Eschericia coli DH5-alpha assessed as inhibition of PQS-induced protein activation by beta-galactosidase reporter gene assay
Measurement: EC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 245.16, ALogP 2.22, HBA 5, HBD 1, PSA 74.17, QED 0.88
Compound (SMILES): Cc1cccc(-c2nnc(N)o2)c1
InChIKey: IYHZYSITDCSNBQ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at Pseudomonas aeruginosa PA14 PqsR expressed in Eschericia coli DH5-alpha assessed as inhibition of PQS-induced protein activation by beta-galactosidase reporter gene assay
Measurement: EC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 175.19, ALogP 1.63, HBA 4, HBD 1, PSA 64.94, QED 0.71
Compound (SMILES): CC(C)(C)c1cccc(-c2nnc(N)o2)c1
InChIKey: CJWJHJVFYKXXBF-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 217.27, ALogP 2.62, HBA 4, HBD 1, PSA 64.94, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(-c2nnco2)c1
InChIKey: UJFQECRHXRCGAI-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 214.15, ALogP 2.76, HBA 3, HBD 0, PSA 38.92, QED 0.73
Compound (SMILES): Cc1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: UHVGPYQGRRZOJW-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry
Measurement: Kd = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 228.17, ALogP 3.06, HBA 3, HBD 0, PSA 38.92, QED 0.75
Compound (SMILES): O=c1[nH]nc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: HPLMGJHHMFZDTL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 230.14, ALogP 2.05, HBA 3, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): CCCCCCCc1[nH]c2ccccc2c(=O)c1O
InChIKey: CEIUIHOQDSVZJQ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (DE3) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 259.35, ALogP 3.75, HBA 2, HBD 2, PSA 53.09, QED 0.78
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: NGUQGNWNDPTPDO-VIFPVBQESA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.42, ALogP 0.53, HBA 7, HBD 6, PSA 191.26, QED 0.3
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: VDHBMZRBPMTLGE-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.39, ALogP 0.47, HBA 6, HBD 6, PSA 191.26, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)CCCN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: FKCUYPRSQWUHTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 479.97, ALogP 4.48, HBA 8, HBD 2, PSA 96.68, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccccn1
InChIKey: ZUKUBTGXSHTDHA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as [13C]-labeled 9-mer cleavage product formation using 66-mer substrate after 25 mins by LC-MS method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 148.16, ALogP 1.21, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: SOSWXMRNLZWISK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 519.01, ALogP 4.07, HBA 9, HBD 2, PSA 99.92, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: DHWXPNDSNSKKOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 484.56, ALogP 3.42, HBA 9, HBD 2, PSA 99.92, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: QXHOCHWKUSXBGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 518.02, ALogP 4.91, HBA 7, HBD 3, PSA 98.41, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: ARSLABFLEJRETK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 483.58, ALogP 4.25, HBA 7, HBD 3, PSA 98.41, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: VFZGFLQJVHZUBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR after 50 mins by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 476.97, ALogP 4.7, HBA 6, HBD 2, PSA 86.38, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIKey: YQNWGXWTMAOGAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 389.85, ALogP 5.15, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIKey: WIISKNAPHJLZGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 419.87, ALogP 5.16, HBA 5, HBD 3, PSA 91.93, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: HIDQBJIUUMDHMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.85, ALogP 5.15, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): C=CC(=O)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc21
InChIKey: FHGXREVAXMGQHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.91, ALogP 5.11, HBA 5, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)CC#N)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: ONZWYLROLFHDPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.87, ALogP 4.88, HBA 6, HBD 3, PSA 115.72, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c1
InChIKey: ZHNZZAFDNOFVRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 420.86, ALogP 4.32, HBA 7, HBD 2, PSA 93.44, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: FKMJNNGHKGZJFL-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 476.97, ALogP 5.09, HBA 6, HBD 3, PSA 95.17, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: IZHDXWHHMHQBQI-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 477.96, ALogP 4.25, HBA 8, HBD 2, PSA 96.68, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnn3ccccc23)n1
InChIKey: LCDZZELKQHAKCK-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.51, ALogP 3.6, HBA 8, HBD 2, PSA 96.68, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(F)c(-c2cnn3ccccc23)n1
InChIKey: FKHFNUOLPRKNAT-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 461.5, ALogP 3.74, HBA 8, HBD 2, PSA 96.68, QED 0.39
Compound (SMILES): COc1ccc2c(c1OC)CCC2N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: GSBZMKJOQZFHPM-UKGJWRKASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 572.59, ALogP 6.83, HBA 4, HBD 2, PSA 59.59, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(N[C@@H]1CC[C@@](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(C)C)C1)CC2
InChIKey: NABAWBCHPQOSTO-HFAJHNFESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 572.59, ALogP 6.83, HBA 4, HBD 2, PSA 59.59, QED 0.34
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3cc4c(cc32)OCO4)C1
InChIKey: QWHFPXRGLCTIKB-GVHMNUMSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 556.55, ALogP 6.54, HBA 4, HBD 2, PSA 59.59, QED 0.4
Compound (SMILES): COc1cccc2c1CCCC2N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: HGIIMDRTEYJJSV-XIAQZKNVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 556.59, ALogP 7.21, HBA 3, HBD 2, PSA 50.36, QED 0.35
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCc3c(O)cccc32)C1
InChIKey: LWEWQRGMLFNAIT-MBPASQAPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 542.56, ALogP 6.91, HBA 3, HBD 3, PSA 61.36, QED 0.35
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3cc(Br)ccc32)C1
InChIKey: AENKINKFHQNOIC-KYPFDINASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 591.43, ALogP 7.57, HBA 2, HBD 2, PSA 41.13, QED 0.34
Compound (SMILES): CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: MZEOSVPWMSEFPW-XYCDVDSTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]INCB3344 from human CCR2 receptor expressed in human U2OS cell membranes by saturation binding assay
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 577.6, ALogP 3.2, HBA 7, HBD 3, PSA 109.36, QED 0.44
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NCc2ccccc2)C1
InChIKey: XOXUVAJFNVIHLG-GGAORHGYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 486.5, ALogP 6.33, HBA 2, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NCCc2ccccc2)C1
InChIKey: VZEPXQHWBQOJPA-VWNXMTODSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 500.53, ALogP 6.37, HBA 2, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NCCCc2ccccc2)C1
InChIKey: BAWPCIRDHSZWMX-NOZRDPDXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 514.55, ALogP 6.76, HBA 2, HBD 2, PSA 41.13, QED 0.29
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCc3ccccc32)C1
InChIKey: UGBQKYVMRZGCSO-OVQDZVAUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 526.57, ALogP 7.2, HBA 2, HBD 2, PSA 41.13, QED 0.39
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3c(N)cccc32)C1
InChIKey: DOASFXOSSRUSLF-COXFATBWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 527.55, ALogP 6.39, HBA 3, HBD 3, PSA 67.15, QED 0.3
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3c(O)cccc32)C1
InChIKey: TWLBQXZSBMDTDB-CGPDNSSVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 528.54, ALogP 6.52, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3c(C#N)cccc32)C1
InChIKey: GGUDFKQMOQUPBS-FNFJCYJNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 537.55, ALogP 6.68, HBA 3, HBD 2, PSA 64.92, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCC2N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: RQTUVSVQNVSIKU-FNFJCYJNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 542.56, ALogP 6.82, HBA 3, HBD 2, PSA 50.36, QED 0.38
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3cc(O)ccc32)C1
InChIKey: LBDDGYXLYQLAQV-PCXNKIBISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 528.54, ALogP 6.52, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3cc(Cl)ccc32)C1
InChIKey: WUCFDYBBGRXJRM-KYPFDINASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 546.98, ALogP 7.47, HBA 2, HBD 2, PSA 41.13, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)C(N[C@@H]1CC[C@@](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(C)C)C1)CC2
InChIKey: CYOPVJNXOHCGAT-OVQDZVAUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 526.57, ALogP 7.12, HBA 2, HBD 2, PSA 41.13, QED 0.39
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3ccc(C#N)cc32)C1
InChIKey: TUFZNOMZDHYLSU-OVQDZVAUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 537.55, ALogP 6.68, HBA 3, HBD 2, PSA 64.92, QED 0.4
Compound (SMILES): O=C(c1c(F)c(F)c(C(=O)N2CCC(N3CCCC3)CC2)c(F)c1F)N1CCC(N2CCCC2)CC1
InChIKey: FXJZBQCICDTLDO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.58, ALogP 3.64, HBA 4, HBD 0, PSA 47.1, QED 0.46
Compound (SMILES): Cc1cc(C(=O)N2CCC(N3CCCC3)CC2)c(C)cc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: GYLLVMCMBGNTPI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.7, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c2ccccc12)N1CCC(N2CCCC2)CC1
InChIKey: DHHJYZJPDYGXTE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.68, ALogP 4.24, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2c1)N1CCC(N2CCCC2)CC1
InChIKey: PNOFHNWKTSYJQI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.68, ALogP 4.24, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)o1)N1CCC(N2CCCC2)CC1
InChIKey: CWHSXVLZCSVPNR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.58, ALogP 2.68, HBA 5, HBD 0, PSA 60.24, QED 0.74
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)N1CCC(N2CCCC2)CC1
InChIKey: DXYZHMYQVXITLW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.65, ALogP 3.15, HBA 5, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(NCc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: OVRNYUBVMFXXBA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.76, ALogP 4.7, HBA 5, HBD 1, PSA 59.13, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Cc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: IQFNTVZARNOVIR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.74, ALogP 4.68, HBA 4, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Oc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: ZLXWPCBVLILWIW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.71, ALogP 4.88, HBA 5, HBD 0, PSA 56.33, QED 0.53
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(-c2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: MDMZPCZMVQJPHJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.71, ALogP 4.75, HBA 4, HBD 0, PSA 47.1, QED 0.58
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: OWGLFIKZKQOYHZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3cccc(Br)c3)cc2C1
InChIKey: VWTIJRFQYZAZLL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.24, ALogP 4.04, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1cccc(Br)c1)N1CC2CCC(C1)C2N1CCCC1
InChIKey: YMTXFWXRZYKGBA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 363.3, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(C2CCCN2)CC1
InChIKey: RPINHMYGNWFDJA-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 337.26, ALogP 3.05, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cc2C1
InChIKey: WLYODYRGAADTOM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.6, ALogP 3.97, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CC5CCC(C4)C5N4CCCC4)cc3)cc2C1
InChIKey: ZBQHGPSGVFGJFB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.63, ALogP 4.22, HBA 4, HBD 1, PSA 55.89, QED 0.71
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3)cc2C1
InChIKey: OBWFOTDCVMCZMZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.6, ALogP 3.88, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3Nc3ccccc3)cc2C1
InChIKey: BKWGSIZDACKFHE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.71, ALogP 5.62, HBA 5, HBD 3, PSA 76.71, QED 0.36
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)c(Nc4ccccc4)c3)cc2C1
InChIKey: DRWIINODRIXUJU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.71, ALogP 5.62, HBA 5, HBD 3, PSA 76.71, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(C)c(-c2cnn3ccccc23)n1
InChIKey: QWVDOEJGSQMFKO-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 457.54, ALogP 3.91, HBA 8, HBD 2, PSA 96.68, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc([S+](C)[O-])c(-c2cnn3ccccc23)n1
InChIKey: WALUXXPDOYDGOU-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.6, ALogP 3.34, HBA 9, HBD 2, PSA 119.74, QED 0.26
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: LXICPRRLAICBCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.48, ALogP 4.81, HBA 4, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: BPJJVLZTUAVNKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 432.94, ALogP 5.32, HBA 4, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: GUWIPPRZYFNPFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 426.55, ALogP 5.28, HBA 4, HBD 2, PSA 58.95, QED 0.44
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: XYZIPKBTOPMPRH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 tyrosine kinase domain (Asp807 to Val1356) using poly-(Glu4-Tyr) as substrate incubated for 15 mins prior to ATP addition measured after 40 mins by DELFIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.54, ALogP 4.98, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(F)cc2)cc1
InChIKey: UFTGPKOELOXALO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 430.51, ALogP 5.11, HBA 4, HBD 2, PSA 58.95, QED 0.44
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(Cl)cc2)cc1
InChIKey: HENSNQXDVSMDLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.96, ALogP 5.63, HBA 4, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: ZEBJHCDQKLZHME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 446.96, ALogP 5.63, HBA 4, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: BASWGBOBVOPWNF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 tyrosine kinase domain (Asp807 to Val1356) using poly-(Glu4-Tyr) as substrate incubated for 15 mins prior to ATP addition measured after 40 mins by DELFIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.96, ALogP 5.33, HBA 5, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: NYMCPPOTJXQMEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 450.93, ALogP 5.46, HBA 4, HBD 2, PSA 58.95, QED 0.41