lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(S(=O)(=O)NC2CC3CCC(C2)N3CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(Cl)c2)cc1)C(N)=O)[C@@H](C)CC
InChIKey: JFGUYARFZZWLFF-RCUMFUNRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 60 mins by Fluo-4 AM calcium flux based FLIPR assay
Measurement: IC50 = 10.27 nM (pChEMBL 7.989999771118164)
Descriptors: MW 4063.13
Compound (SMILES): O=C(Nc1cc(Cl)sc1C(=O)NCCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: LRGSRYWEXITBJK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 553.77, ALogP 6.54, HBA 5, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2Br)cc1
InChIKey: ABHBKYFGKSTODC-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.14, ALogP 3.37, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): CC(Cc1ccc(Cl)c(Cl)c1)n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(O)c3)nc21
InChIKey: DAVVAILUXDUQOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 458.31, ALogP 3.7, HBA 6, HBD 3, PSA 126.89, QED 0.42
Compound (SMILES): C#CCN(C)C(=O)Oc1ccc2c(CN(C)CCC3CCCCCC3)c[nH]c2c1
InChIKey: VIMYNAVDKFZSJY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 10.15 nM (pChEMBL 7.989999771118164)
Descriptors: MW 395.55, ALogP 5.02, HBA 3, HBD 1, PSA 48.57, QED 0.53
Compound (SMILES): CNc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)cc1.[Cl-]
InChIKey: HVVLGXULBVAFRZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.46, ALogP 2.37, HBA 6, HBD 2, PSA 88.34, QED 0.49
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(F)cc2)c1)C1CC1c1ccccc1
InChIKey: NSIMIZBPCMJSGO-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of wild type beta-Catenin/TCF4 protein-protein interaction in human Hep3B cells incubated for 24 hrs by TOPFLASH reporter assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.38, ALogP 3.81, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2scnc2c1)CC3
InChIKey: ZFQNGSWXFQVJFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 25852 nM (pChEMBL 4.590000152587891)
Descriptors: MW 408.52, ALogP 5.27, HBA 6, HBD 0, PSA 47.73, QED 0.39
Compound (SMILES): CC(C)(CO)C(=O)n1nc(C2CCOCC2)c(F)c1NCc1ccc(Cl)s1
InChIKey: KEJQPLBDPVKEMM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.92, ALogP 3.9, HBA 7, HBD 2, PSA 76.38, QED 0.75
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)C(C)c4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: WCOHOYQLVOQPFZ-JIRZZPDHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 655.65, ALogP 6.67, HBA 5, HBD 2, PSA 102.58, QED 0.28
Compound (SMILES): CCCCOc1ccc(C(=O)/C=C/c2cc(Cl)c(O)cc2OC)cc1
InChIKey: NKWSAGQQVUQIQU-JXMROGBWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 42940 nM (pChEMBL 4.369999885559082)
Descriptors: MW 360.84, ALogP 5.13, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): O=C1N/C(=N\c2cccc(F)c2F)S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: CRUAHXHFDXQJTM-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 375.33, ALogP 3.32, HBA 4, HBD 2, PSA 70.56, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4cc(-c5cccc(Cl)c5)ccc4o3)c1)C2=O
InChIKey: CJZHQOYWKWXFTD-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant Heparanase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.89, ALogP 6.31, HBA 5, HBD 1, PSA 100.71, QED 0.29
Compound (SMILES): CNc1nc(NC)c2cc(-c3ccccc3)ccc2n1
InChIKey: MCQRYXXEPKXUGS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM58 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG06
Assay: Displacement of Ac-DKSDLKAELERKK-C(BODIPY-FL-M)-RLAQIREEKKRKEE-NH2 peptide probe from TRIM58 (279 to 466 residue) (unknown origin) preincubated for 30 mins followed by probe addition by fluorescence polarization method
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 264.33, ALogP 3.38, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2C[C@@H]1C[C@@]3(CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@H]1CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O
InChIKey: URYWXNKWLDYDCH-VNMUYXLPSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 757.11, ALogP 11.27, HBA 4, HBD 2, PSA 108.74, QED 0.24
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIKey: PWMYYNAHUQIIOK-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 571.37, ALogP 6.81, HBA 5, HBD 2, PSA 104.22, QED 0.23
Compound (SMILES): O=C1C(Nc2ccccc2N2CCNCC2)=CC2=NS(=O)(=O)c3cccc1c32
InChIKey: XSHDAFOFVMCVAM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to GFP tagged STAT3 (unknown origin) assessed as dissociation constant by microscale thermophoresis analysis
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 394.46, ALogP 1.78, HBA 6, HBD 2, PSA 90.87, QED 0.82
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCC/C=C/C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: QYABZMRLXVRUMQ-NGBHQVPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1122.29
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC4CCCC(C3)N4CC#N)n2)sn1
InChIKey: PIAOPVOJTUSVEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 369.5, ALogP 2.86, HBA 8, HBD 1, PSA 80.97, QED 0.83
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4ccc5c(c4)CCNC5)nc3c2)cnc2c1NCCO2
InChIKey: ORNVTMIBZOUHRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 439.52, ALogP 3.78, HBA 8, HBD 4, PSA 110.01, QED 0.36
Compound (SMILES): Clc1ccc(COc2ccccc2CNCc2ccncc2)cc1
InChIKey: PTULWTCPJCOXCV-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.84, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): COC(=O)CCCn1ccc2cc(NC(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ccc21
InChIKey: RQIUMBGWRNRMJM-LPSAYFBNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 423.56, ALogP 4.93, HBA 4, HBD 2, PSA 72.36, QED 0.62
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)c2)cc1
InChIKey: PMKGMHMKOAVCLM-OQLLNIDSSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 608.71, ALogP 6.51, HBA 8, HBD 3, PSA 116.55, QED 0.15
Compound (SMILES): Cc1cc(NC(=O)c2ccc(-n3ccc(C#N)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: GJOBXWRBDWHFEI-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 45960 nM (pChEMBL 4.340000152587891)
Descriptors: MW 365.32, ALogP 2.54, HBA 6, HBD 2, PSA 120.9, QED 0.73
Compound (SMILES): Cc1cc(=O)c(C(=O)NCc2c(F)cc(-c3cccc(S(=O)(=O)F)c3)cc2F)nn1-c1ccccc1
InChIKey: KCMSIHHWMOTDFN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of N-terminal his-tagged WDR5 (1 to 334 residues) (unknown origin) measured after 10 mins by HTRF assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 513.5, ALogP 4.07, HBA 6, HBD 1, PSA 98.13, QED 0.39
Compound (SMILES): Cc1cc(C(=O)O)c(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)o1
InChIKey: PCVYSWRYSJAGQQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 421.49, ALogP 5.84, HBA 4, HBD 2, PSA 88.77, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(F)cc(F)c1O
InChIKey: FQCBOPWQUHBPBB-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 410.2, ALogP 6.02, HBA 3, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): Cc1ncc(CCc2ccc3c(-c4ccc(CF)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: IDDZAFDEBUTVFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 400.46, ALogP 4.35, HBA 4, HBD 1, PSA 81.76, QED 0.52
Compound (SMILES): O=C(Nc1ccc(F)c2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: APJYFUKQUOCBOB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 542.27, ALogP 5.75, HBA 6, HBD 2, PSA 93.45, QED 0.31
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: NKKLZQAIJJQHIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 562.07, ALogP 6.9, HBA 7, HBD 2, PSA 97.84, QED 0.2
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(CNC3CCOCC3)cc2C1=O
InChIKey: WYZNFQVSFOIQJK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 683.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.52, ALogP 4.73, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC1(C)CCOC1CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: IGFNWEKQOVPOAV-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.54, ALogP 2.18, HBA 8, HBD 2, PSA 102.03, QED 0.44
Compound (SMILES): O=C(NCc1cn(-c2cc(Cl)ccn2)nn1)c1cnc(-c2ccc(NS(=O)(=O)N3CCOCC3)cc2)s1
InChIKey: GLHRTTZZKYPKRA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 99.6 nM (pChEMBL 7)
Descriptors: MW 561.05, ALogP 2.36, HBA 10, HBD 2, PSA 144.23, QED 0.33
Compound (SMILES): Nc1cc([Se][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1S(N)(=O)=O
InChIKey: IOUTWIGNKRIKAZ-URYVQPGZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7682 nM (pChEMBL 5.119999885559082)
Descriptors: MW 413.31
Compound (SMILES): Cc1cc(-c2nc3c(Nc4cccc(S(N)(=O)=O)c4)c(Br)cnc3[nH]2)c(C)n1-c1cccc(C(=O)N2CCOCC2)c1
InChIKey: LADDIBHPOZPBQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 650.56, ALogP 4.66, HBA 8, HBD 3, PSA 148.23, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)NCCN)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: JRWLJKTXEPIKRM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.48, ALogP 4.37, HBA 3, HBD 3, PSA 94.7, QED 0.47
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4cccc(NS(=O)(=O)C5CC5)n4)CCOCC3)nc2)n1
InChIKey: QNHPMIIXDVPTDN-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 524.6, ALogP 2.92, HBA 9, HBD 2, PSA 145.29, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1CCc1ccccc1
InChIKey: RVTGWRRIACNGDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 50 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.52, ALogP 3.47, HBA 7, HBD 1, PSA 89.77, QED 0.36
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Cc1cccc(F)c1)C(=O)c1cc(F)ccc1F
InChIKey: PSJDJNURNAXWOC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.8, ALogP 5.68, HBA 2, HBD 0, PSA 34.14, QED 0.39
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)c([S@+]([O-])C3CC3)cc2OC)s1
InChIKey: HQSWJCJVUWIGLQ-WJOKGBTCSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.98, ALogP 4.1, HBA 8, HBD 1, PSA 109.29, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(N3CCC(=O)NC3=O)c2)cc1Cl
InChIKey: KUJRWRWBXCVOAF-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.84, ALogP 3.42, HBA 3, HBD 3, PSA 90.54, QED 0.75
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(Cc1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: SLCKDTSQLSUQKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 565.66, ALogP 4.58, HBA 9, HBD 2, PSA 158.02, QED 0.33
Compound (SMILES): O=C(O)CCc1nc2ccccc2c(=O)n1CC(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: IWILAKLQLRYGSI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 433.39, ALogP 2.75, HBA 5, HBD 2, PSA 101.29, QED 0.6
Compound (SMILES): CN1CCOc2cc(-c3ncc4c(ccn4CC4(C)CCNCC4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIKey: RJJHHKVHEWDUME-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 495.6, ALogP 5.6, HBA 6, HBD 1, PSA 66.11, QED 0.4
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2ncc3sccc3c2=O)cc1
InChIKey: JYGXOHGUWWCVPV-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 327.41, ALogP 2.64, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNCCO)cn5)c4Cl)cccc32)c(Cl)cc1CNCCO
InChIKey: QGQCEUODPHHSKV-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 652.58, ALogP 4.94, HBA 9, HBD 5, PSA 137.86, QED 0.12
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(CCC(=O)N(C)C)ccc4OC)cc32)c1
InChIKey: FSDWMNQLRPNHQL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 1759 nM (pChEMBL 5.75)
Descriptors: MW 593.75, ALogP 4.6, HBA 6, HBD 1, PSA 105.25, QED 0.35
Compound (SMILES): COc1ccc(O)c(-c2n[nH]c(=S)n2[C@@H]2C[C@H]2c2ccccc2)c1
InChIKey: DWXRKJQWAJZRLN-DZGCQCFKSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.42, ALogP 4.05, HBA 5, HBD 2, PSA 63.07, QED 0.7
Compound (SMILES): CN1CCN(c2cc(-c3ccc(O)cc3)cc(CC3CCOCC3)n2)CC1
InChIKey: OVBJOQPUPMRJGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 162.6 nM (pChEMBL 6.789999961853027)
Descriptors: MW 367.49, ALogP 3.18, HBA 5, HBD 1, PSA 48.83, QED 0.9
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C4CCCC4)CC3)nc2N1C1CCCC1
InChIKey: GYZIZQNRYSAHLB-HHHXNRCGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 616.81, ALogP 4.18, HBA 9, HBD 1, PSA 97.38, QED 0.47
Compound (SMILES): CC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CCO
InChIKey: HSLZPPIFDNGVEX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.64, ALogP 3.21, HBA 8, HBD 3, PSA 140.38, QED 0.47
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](OC)C2)s1
InChIKey: QNVONBKAAGVHMX-STQMWFEESA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.96, ALogP 4.16, HBA 9, HBD 1, PSA 108.35, QED 0.51
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N[C@H](C)c4ccccc4)nc(Cl)nc32)[C@@H]1O
InChIKey: KDXYZCRYZVURRJ-BTMJSYPGSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 residues) expressed in CHO cells incubated for 1 hr by malachite green based spectrophotometer assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 622.03, ALogP 2.44, HBA 11, HBD 5, PSA 189.15, QED 0.09
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1ccccc1
InChIKey: NWTGPWLADWVGMZ-MHWRWJLKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse Ecto-5'-nucleotidase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 303.16, ALogP 3.21, HBA 2, HBD 1, PSA 41.46, QED 0.69
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: JNETXFJXWDZBRE-RJKLHVOGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK-0677 from human GHSR1a expressed in HEK293 cell membrane by filter binding assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 3370.92
Compound (SMILES): Cc1ccc2nc(-c3cc(-c4ccco4)n(C(C)(C)C)n3)oc2c1
InChIKey: NPQOPWZJXKDSKO-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 72.86 nM (pChEMBL 7.139999866485596)
Descriptors: MW 321.38, ALogP 5.01, HBA 5, HBD 0, PSA 56.99, QED 0.52
Compound (SMILES): Cc1nc(N2CCCC(F)(F)CC2)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)cc1Cl
InChIKey: BIDXREXVLYVFET-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells at -80 mV holding potential by whole-cell patch-clamp technique
Measurement: IC50 = 50.18 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.87, ALogP 4.16, HBA 4, HBD 2, PSA 74.33, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: GOVGJSBUNOJCQA-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged recombinant SARS-CoV-2 nsp14 RNA cap N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins by filter binding assay based liquid scintillation counter analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 512.57, ALogP -1.27, HBA 12, HBD 4, PSA 199.62, QED 0.28
Compound (SMILES): O=C(c1ccsc1)n1nc(-c2ccccc2F)nc1NCc1cccs1
InChIKey: ANUVTWSXLMQMFG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.46, ALogP 4.51, HBA 7, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): OC(CCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc2[nH]ncc2c1
InChIKey: VXCOBPFTHJKDJX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.47, ALogP 4.08, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): Cc1c(C(=O)/C=C/c2ccco2)c(C(=O)/C=C/c2ccco2)nn1-c1ccc(Cl)cc1
InChIKey: LXSCHSDXJBLOAB-DCIPZJNNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.86, ALogP 5.81, HBA 6, HBD 0, PSA 78.24, QED 0.27
Compound (SMILES): Fc1ccc(Oc2ccccc2NCc2ccc(OCCCn3ccnc3)cc2)cc1
InChIKey: GCKOXKSMMXLWLX-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 417.48, ALogP 5.9, HBA 5, HBD 1, PSA 48.31, QED 0.33
Compound (SMILES): CCC(C)(C)NC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: QDZOFGOMFUHMCC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.6, ALogP 4.12, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)Nc1cc(C)cc(C)c1)[C@@H]23
InChIKey: DLYXJFVAJSZAAK-IZBOUPIGSA-N
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 383.58, ALogP 5.2, HBA 2, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: RFSCZEKLYCWGBI-JZGCTYPUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 (unknown origin) assessed as increase in calcium flux
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.65, ALogP 3.59, HBA 5, HBD 2, PSA 103.78, QED 0.32
Compound (SMILES): C=C(F)C(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5nccc6cccc(C#N)c56)c(Cl)cc4c32)C[C@H]1CC#N
InChIKey: SHVNKFDUHZECBC-PXMCIRSJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) by measuring exchange of bodipy-GDP for GppNHp incubated for 2 hrs
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 695.17, ALogP 7.25, HBA 9, HBD 0, PSA 123.96, QED 0.16
Compound (SMILES): COc1cc(OCCc2ccc[n+]([O-])c2)ccc1Cl
InChIKey: ZQJIPRSSXZMFFU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 279.72, ALogP 2.6, HBA 3, HBD 0, PSA 45.4, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)cc(-c3ccc(CN)cc3)c2)c(Cl)c1
InChIKey: VVFKHRZPAXCXOZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 449.36, ALogP 4.77, HBA 4, HBD 2, PSA 89.26, QED 0.59
Compound (SMILES): CN(Cc1ccccc1O)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: RPCHFCUBABMIAO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 361.41, ALogP 2.85, HBA 6, HBD 3, PSA 98.16, QED 0.51
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: PDFBJEYJDVRNBX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.32, ALogP 3.09, HBA 3, HBD 1, PSA 54.86, QED 0.8
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nc3ccccc3s2)CC1)c1c(F)cccc1Cl
InChIKey: GQLAKWIDZOLEQQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 567.06, ALogP 6.5, HBA 7, HBD 1, PSA 67.35, QED 0.26
Compound (SMILES): O=C1CCC(NC(=O)c2ccccn2)C(=O)N1
InChIKey: MMPCNYVDMALQGW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 233.23, ALogP -0.38, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccc3[nH]ncc3c2)nc1N1CCNCC1
InChIKey: SXFQQNWQLAEPCO-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of recombinant ZIKV NS2B-NS3 protease using Bz-Nle-K-K-R-AMC as substrate incubated for 1 hr by fluorescence-based microplate reader assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.36, ALogP 2.02, HBA 7, HBD 3, PSA 112.01, QED 0.49
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(OCCCCN(C)C)nc4)cc3c21
InChIKey: LJLHWYAWHGHMOO-HXUWFJFHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.59, ALogP 5.37, HBA 7, HBD 0, PSA 68.96, QED 0.27
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H]([C@H](C)O)CC2)s1
InChIKey: BZYBONQINWLNML-SOUVJXGZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 504.01, ALogP 4.54, HBA 9, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCOCCOCCOCCOc3cc(F)cc(-c4cc(=O)c5cc(OC)c6c(OC)ccc(OC)c6c5o4)c3)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIKey: QOJJYJBQTOBJGR-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Binding affinity to CYP1B1 in human HCT-15 cells assessed as apparent dissociation constant incubated for 1 hr by flow cytometry analysis
Measurement: Kd = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1470.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: DCXHHJBCXOPIDF-UEFISRJMSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2118.51
Compound (SMILES): CCOC(=O)c1c(-n2ccnc2)nc2ccc(Br)cc2c1N1CCN(c2ccccc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: NTWIRWVNYBTFDJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using poly (Glu,Tyr) as substrate incubated for 40 mins in presence of ATP by Kinase-Glo luminescent analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 729.58, ALogP 6.51, HBA 9, HBD 1, PSA 109.66, QED 0.18
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: OKHCGJQUKXTRNR-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.43, ALogP 3.55, HBA 5, HBD 2, PSA 62.16, QED 0.88
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCc3ccc4c(c3)OCO4)cc2O1
InChIKey: XKRWTGUZQTWXFX-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as CRE-SPAP production measured after 5 hrs incubation
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.47, ALogP 2.73, HBA 7, HBD 2, PSA 86.25, QED 0.64
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(O)c(O)c2)C1=O
InChIKey: IDUGGIJECALWLH-WDZFZDKYSA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to full length recombinant human BAG3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.33, ALogP 1.7, HBA 7, HBD 2, PSA 104.14, QED 0.49
Compound (SMILES): N#Cc1cc(OC2CNC2)cc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: SQDVWXKLLQAIME-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 504.55, ALogP 1.35, HBA 9, HBD 3, PSA 137.84, QED 0.45
Compound (SMILES): CCn1c2ccc(OC(C)C)cc2c2cc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: RMMKCMGIVRXBLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 508.64, ALogP 4.86, HBA 6, HBD 2, PSA 97.63, QED 0.34
Compound (SMILES): OC[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)n1
InChIKey: LVUCTISISVRTJU-SNVBAGLBSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.34, ALogP 1.07, HBA 7, HBD 2, PSA 79.1, QED 0.86
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nc(C)nn1-c1ccc2ncsc2c1
InChIKey: VJFFLJJDWCFEBR-JQSHXNIYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 634.46, ALogP 3.53, HBA 12, HBD 2, PSA 133.23, QED 0.27
Compound (SMILES): CN1CCN(c2cc(-c3ccsc3)cc(C3CCCCC3)n2)CC1
InChIKey: YLCOJAHGOMTYHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 341.52, ALogP 4.61, HBA 4, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): Cc1cnc(OC[C@H]2C[C@@H]2c2ccccn2)cc1NCc1cnn(C)c1
InChIKey: SALFJFUEXKSJGJ-SJORKVTESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in human AD293 cells cytosolic fraction using cAMP as substrate by fluorescence polarization assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 349.44, ALogP 3.31, HBA 6, HBD 1, PSA 64.86, QED 0.71
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3cscn3)nc12
InChIKey: OQYUEKNIOFLPLT-OLZOCXBDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 417.56, ALogP 3.27, HBA 9, HBD 0, PSA 63.61, QED 0.65
Compound (SMILES): CC(C)Nc1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)nc2ccsc12
InChIKey: OVDPHVKREUITMK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.54, ALogP 5.19, HBA 6, HBD 3, PSA 78.94, QED 0.39
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1cc(-c2ncccn2)ccc1F
InChIKey: GDGLMKPJDOJTFO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 283.27 nM (pChEMBL 6.550000190734863)
Descriptors: MW 317.32, ALogP 3.27, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)Cc3ccc(C(=O)NO)cc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: NXNXQWYECCZJAD-MOPGFXCFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 633.65, ALogP 3.29, HBA 8, HBD 5, PSA 179.64, QED 0.19
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2C)cc1
InChIKey: BVUDOIBLHVBEQG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 448.57, ALogP 5.55, HBA 3, HBD 2, PSA 85.91, QED 0.43
Compound (SMILES): O=C(c1cccc2[nH]ncc12)N1CC=C(c2cn3ccccc3n2)C1
InChIKey: MPUABGMLBLJINS-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 329.36, ALogP 2.75, HBA 4, HBD 1, PSA 66.29, QED 0.61
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COC)o3)[C@H]2SC1
InChIKey: ZUFXJRQERXMLAT-IAQYHMDHSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 26030 nM (pChEMBL 4.579999923706055)
Descriptors: MW 364.38, ALogP 0.96, HBA 6, HBD 2, PSA 109.08, QED 0.72
Compound (SMILES): CNCCCCCn1cncc1-c1ncc(-c2ccc3ccccc3c2)n1CC1CCCCC1
InChIKey: CQWHTFCPFJQUCE-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG CoA reductase (unknown origin) measured for 10 mins in presence of NADPH by microplate reader analysis
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 455.65, ALogP 6.54, HBA 5, HBD 1, PSA 47.67, QED 0.28
Compound (SMILES): O=C1COc2ccc(N3CC(CCNCC4Cc5ccccc5C4)OC3=O)nc2N1
InChIKey: JZFBPMAIHOMKKF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 408.46, ALogP 2.13, HBA 6, HBD 2, PSA 92.79, QED 0.71
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6cc(F)c(F)cc6[nH]5)c(Cl)c4)n3)cc2nn1C
InChIKey: XQFNOSLDNBPLNW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 530.97, ALogP 6.66, HBA 7, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NC
InChIKey: YGYDLLIBDNXPTH-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 470.56, ALogP 2.39, HBA 10, HBD 3, PSA 143.79, QED 0.43