lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCC(COC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3cc(OC)c(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3F)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BZWGOQGBHNJGKQ-QOMJPPLOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 810.92, ALogP 4.91, HBA 11, HBD 6, PSA 182.68, QED 0.05
Compound (SMILES): c1cncc(Oc2ccc(-c3ccn[nH]3)cn2)c1
InChIKey: DYWZZDQHXQRZAO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as calcium ionophore A23187-stimulated LTB4 release preincubated with compound for 4 hrs followed by calcium ionophore A23187 induction and measured after 15 mins by competitive immuno assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 238.25, ALogP 2.66, HBA 4, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1)N1CCNCC1
InChIKey: RBEFDXXUUNMTSK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 436.52, ALogP 3.43, HBA 6, HBD 1, PSA 74.25, QED 0.53
Compound (SMILES): COc1ccccc1-c1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: JQXCDKGYSPSCCF-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.52, ALogP 5.26, HBA 4, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: AEHNGMWCWNFYGA-VWLOTQADSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 627.15, ALogP 5.4, HBA 6, HBD 5, PSA 141.22, QED 0.05
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIKey: BDMABVNQSRTPAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.37, ALogP 6.49, HBA 6, HBD 2, PSA 85.37, QED 0.29
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc(CCN2CCOCC2)cc1
InChIKey: GPJOTHGHTFYDBV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 447.5, ALogP 2.18, HBA 9, HBD 2, PSA 124.33, QED 0.44
Compound (SMILES): COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)cc1OC
InChIKey: KKZNVFCHYSQUAY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in CHO-K1 cells by beta-arrestin2 recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.4, ALogP 3.46, HBA 9, HBD 1, PSA 92.31, QED 0.38
Compound (SMILES): O=C(NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2)OCCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: GVJQCMMEJAOJIW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 655.66, ALogP 3.79, HBA 11, HBD 3, PSA 173.99, QED 0.15
Compound (SMILES): O=C(Nc1cccc(Br)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: UQALTEQUTRQRQK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 438.33, ALogP 4.92, HBA 3, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN4CCNCC4)cc3)nc3ccccc3c2[nH]1
InChIKey: ODILYNJSRLDXHM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 592.88, ALogP 8.92, HBA 5, HBD 3, PSA 68.87, QED 0.09
Compound (SMILES): C=CC(=O)N1CC[C@]12C[C@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc31)C2
InChIKey: IDTDZMWNYMXUDY-IXKSNFPSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 519.61, ALogP 5.28, HBA 8, HBD 0, PSA 90.96, QED 0.29
Compound (SMILES): Cc1c([C@@H](O)CN(C)Cc2ccc(-c3ccc(C#N)c(F)c3)nc2)ccc2c1COC2=O
InChIKey: LXVOFHFNOVWHGP-DEOSSOPVSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 3 to 8 mins by whole cell manual patch clamp assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 431.47, ALogP 3.9, HBA 6, HBD 1, PSA 86.45, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RYSZEZFKNLPKJY-NUWKYFHMSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 3322.82
Compound (SMILES): COc1cc(C(F)(F)F)c(OC)cc1[C@@H]1CCCNC1
InChIKey: NZKYTYHIERLZBG-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 289.3, ALogP 3.19, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CCN1C(=O)N(c2cc(Cl)cc(C#N)c2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: UBYVSNWTWDIGQE-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in human Mesenchymal stem cells assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.94, ALogP 3.26, HBA 5, HBD 0, PSA 76.88, QED 0.68
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(N)CC2)c(C)c1
InChIKey: FABCVSJPWKPDCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 12940 nM (pChEMBL 4.889999866485596)
Descriptors: MW 381.48, ALogP 3.24, HBA 7, HBD 2, PSA 87.1, QED 0.72
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccc(NC(C)=O)cc2)n2ncc(C(C)C)c2n1
InChIKey: GOXVDXLRXMYVPC-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 351.4 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.51, ALogP 3, HBA 8, HBD 4, PSA 116.47, QED 0.43
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(CCCCCF)CC5)CC4)nn3)CC2)cc1Cl
InChIKey: ZFSDCLLPMDWYDL-QVYRIUEQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor transfected in HEK293 cell membrane co-transfected with ARC1 assessed as inhibition of [3H]-methyltrienolone binding to receptor incubated for 30 mins by competitive ligand binding assay
Measurement: IC50 = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 626.22, ALogP 5.1, HBA 8, HBD 1, PSA 97.62, QED 0.33
Compound (SMILES): O=S(=O)(NCCc1cn(C2CCOC2)nn1)c1cccc(F)c1
InChIKey: WJLIPCZIYAMTOV-UHFFFAOYSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Binding affinity to SOST loop2 (unknown origin) by SPR analysis
Measurement: Kd = 453.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 340.38, ALogP 0.9, HBA 6, HBD 1, PSA 86.11, QED 0.84
Compound (SMILES): C=CC(=O)N1C[C@@H](F)C[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: BYZBHSJWKGUXLZ-LEWJYISDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 525.59, ALogP 5.09, HBA 8, HBD 0, PSA 90.96, QED 0.3
Compound (SMILES): COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(C(C)(C)C)c1=O
InChIKey: GBGRAQRKVVAFNU-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.48, ALogP 2.85, HBA 10, HBD 2, PSA 133.97, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: WMPJJMCPZBIVFP-QVAPSGOISA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 1.371 nM (pChEMBL 8.859999656677246)
Descriptors: MW 3942.38
Compound (SMILES): COC1CCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: DQUXSQPSPPSFDE-BOPFTXTBSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.45, ALogP 4.39, HBA 4, HBD 2, PSA 76.24, QED 0.65
Compound (SMILES): COc1cc(F)c(-n2c(-c3ccccc3)cnc2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIKey: OULLPROEEVSJPQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) in HEK293 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.41, ALogP 5.68, HBA 5, HBD 1, PSA 65.38, QED 0.35
Compound (SMILES): C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)C(c2c(C)c(Cl)cc4[nH]ncc24)C3)CC1
InChIKey: UTOVJHAZYWFWNV-DIAVIDTQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells measured after 6 hrs
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 549.12, ALogP 3.42, HBA 7, HBD 1, PSA 84.49, QED 0.49
Compound (SMILES): O=C1CCC(N2Cc3c(CNC(=O)c4ccc(F)cc4)cccc3C2=O)C(=O)N1
InChIKey: QYERRCYEYNDQFV-UHFFFAOYSA-N
Target: Cereblon/Ikaros (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13422
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged IKZF1 in human Jurkat cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.39, ALogP 1.52, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: MVCPUYORPSPTIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 6.02, HBA 2, HBD 2, PSA 48.13, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3noc(CC4CCCN(Cc5cccc(F)c5C)C4)n3)cc2)cc1
InChIKey: WRDVFIGQJVDTKL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) demyristoylation expressed in Escherichia coli BL21 (DE3) using ZMML as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 514.6, ALogP 5.9, HBA 6, HBD 1, PSA 80.49, QED 0.32
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1
InChIKey: VPVWYAMEFQFVQS-HFONSACISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 536.7, ALogP 4.01, HBA 8, HBD 2, PSA 113.24, QED 0.47
Compound (SMILES): Cc1ccncc1CNC(=O)N1CC2CCC1CC2
InChIKey: AUTHUMGFKPEVCC-UHFFFAOYSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Binding affinity to SOST loop2 (unknown origin) by SPR analysis
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 259.35, ALogP 2.47, HBA 2, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): Cc1cc(CN2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: WUJXPGGKLGIKPN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.52, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.66
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2CCC(N3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: AMJYVMQRIKFTRG-FSNMRTGDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 819, ALogP 8.96, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)c(F)c2)n(C)c1=O
InChIKey: OIWFULWGCSWUDL-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.93, ALogP 3.41, HBA 7, HBD 2, PSA 89.64, QED 0.39
Compound (SMILES): CN(C)c1ccnc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
InChIKey: TXIUHNCZSYQYLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 208.37 nM (pChEMBL 6.679999828338623)
Descriptors: MW 487.59, ALogP 3.14, HBA 11, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3CC2CCOCC2)c(C)c1
InChIKey: YJFMDYHDHYLLEX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 382.46, ALogP 3.22, HBA 7, HBD 1, PSA 70.31, QED 0.73
Compound (SMILES): CCOc1cc(C2CCCNC2)c(OC)cc1C(F)(F)F
InChIKey: VVAGXSNYNQZEMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 303.32, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): O=C(CCc1ccccc1)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: DEWZEDCTDAVZIV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 450.59, ALogP 5.13, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(O)CC2)c(C)c1
InChIKey: PXBGXOTVTIPYRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 382.46, ALogP 3.27, HBA 7, HBD 2, PSA 81.31, QED 0.72
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3C(F)(F)F)ncc21
InChIKey: OEDJZXQWRKIQMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 376.38, ALogP 4.61, HBA 5, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): CN1CCC[C@@H](OC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)C1
InChIKey: ZPWHCUCZMYCWNB-WFRZLGIJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 734.85, ALogP 4.13, HBA 10, HBD 6, PSA 173.45, QED 0.07
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-WVADXRAYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGluR1 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): Cc1cccc(N2C(=O)CSC2c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)c1
InChIKey: LEWXJARBUCSXAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 479.56, ALogP 5.73, HBA 6, HBD 0, PSA 68.34, QED 0.31
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(c4ccc(-c5c[nH]c(=O)[nH]c5=O)nn4)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: QSLZOQDWLLQVJT-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 837.38, ALogP 6.88, HBA 10, HBD 2, PSA 160.54, QED 0.13
Compound (SMILES): Cc1cc(-c2nccn2Cc2cncnc2)cn(C)c1=O
InChIKey: BPLHQRWBSDFJDM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.32, ALogP 1.4, HBA 6, HBD 0, PSA 65.6, QED 0.73
Compound (SMILES): CNC(=O)Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21
InChIKey: KAJONZYFEKISDL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 2918 nM (pChEMBL 5.539999961853027)
Descriptors: MW 367.8, ALogP 2.13, HBA 6, HBD 1, PSA 81.81, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(NC(=O)C3CCOCC3)cc2)n2ncc(C(C)C)c2n1
InChIKey: ZWWTZNLYKPWLQS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 71.53 nM (pChEMBL 7.150000095367432)
Descriptors: MW 481.6, ALogP 3.41, HBA 9, HBD 4, PSA 125.7, QED 0.35
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(OC(F)F)c(OCC3CC3)c2)N(C(=O)SCc2ccccc2)C(=O)N1
InChIKey: RILYOAAADBABEY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 614.71, ALogP 7.59, HBA 7, HBD 1, PSA 94.17, QED 0.26
Compound (SMILES): COc1ccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]cc(C)c45)CC3)c2)cc1
InChIKey: FDJOHHPXPWKDPJ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.52, ALogP 5.26, HBA 4, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CNC5CN(CCCF)C5)CC4)nn3)CC2)cc1Cl
InChIKey: JQAAODKOGQWSET-ALOJWSFFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor transfected in HEK293 cell membrane co-transfected with ARC1 assessed as inhibition of [3H]-methyltrienolone binding to receptor incubated for 30 mins by competitive ligand binding assay
Measurement: IC50 = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 584.14, ALogP 3.97, HBA 8, HBD 2, PSA 106.41, QED 0.41
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(S(C)(=O)=O)c3)ncc21
InChIKey: FUJOTELKFWFXSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.48, ALogP 3, HBA 7, HBD 1, PSA 85.99, QED 0.74
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCC[C@H](NC(=O)[C@@H]3C[C@@H](Cc4c[nH]nn4)CN3C(=O)c3cnoc3C3CC3)C(=O)O)cc21
InChIKey: DWQHRYDNZULRDN-QAADHGQJSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 848.9, ALogP 4.45, HBA 13, HBD 7, PSA 254.36, QED 0.05
Compound (SMILES): CCCNNC(=O)CCCCCCCn1cc(-c2cccnc2)nn1
InChIKey: ULYVQURTWGHWFS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 344.46, ALogP 2.71, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)Nc3ccncc3)c(n1)N2
InChIKey: KJAKRAMTCPYIKA-UPHRSURJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.41, ALogP 3.1, HBA 8, HBD 3, PSA 124.85, QED 0.56
Compound (SMILES): COc1ccc(-c2cccn3cncc23)cc1
InChIKey: GUAVWDMQMARSRZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Binding affinity to sQC (unknown origin) assessed as inhibition constant
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 224.26, ALogP 3.01, HBA 3, HBD 0, PSA 26.53, QED 0.67
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2CCCOC2)c(=O)n4C)cn1
InChIKey: IYCRNISASIWDQI-SFHVURJKSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 3.45, HBA 7, HBD 0, PSA 71.17, QED 0.52
Compound (SMILES): Clc1ccccc1CN1CCC(Nc2c(-c3cc[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: PQXDDGQOGFWGIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 405.93, ALogP 5.29, HBA 3, HBD 3, PSA 59.74, QED 0.42
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCc4ncc[nH]4)n(C)n3)n2)c1
InChIKey: FGHVBDLFGLDHNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 5047 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.46, ALogP 2.89, HBA 7, HBD 3, PSA 113.41, QED 0.46
Compound (SMILES): COC(=O)C1CCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: OCHRFKWNJXUTJS-BOPFTXTBSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 417.46, ALogP 4.17, HBA 5, HBD 2, PSA 93.31, QED 0.49
Compound (SMILES): Cc1cc(Oc2ncnc3sc4c(c23)CCCCC4)ccc1Cl
InChIKey: MGTUZTTZLNCNNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 344.87, ALogP 5.71, HBA 4, HBD 0, PSA 35.01, QED 0.56
Compound (SMILES): O=C(OC[C@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: TYQHGVIOSQMKLI-MLBFCADUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 2.63, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: FXGXOZWIJDJMRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.49, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCN(C)C)n(C)n3)n2)c1
InChIKey: IPCAXLDORTVHJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.5, ALogP 2.53, HBA 7, HBD 2, PSA 87.97, QED 0.64
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(NC(C)=O)cc2)n2ncc(C(C)C)c2n1
InChIKey: GOXVDXLRXMYVPC-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 316.9 nM (pChEMBL 6.5)
Descriptors: MW 411.51, ALogP 3, HBA 8, HBD 4, PSA 116.47, QED 0.43
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3ccc4cc[nH]c4c3)nn2)nc(N)n1
InChIKey: OPCPBQONVWLQEW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 134.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 406.45, ALogP 3.69, HBA 7, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIKey: AAJJDOFESDDARD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 37.81 nM (pChEMBL 7.420000076293945)
Descriptors: MW 351.41, ALogP 2.14, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZIEUPBLVTJNVLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.48, ALogP 4.91, HBA 4, HBD 2, PSA 91.27, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Cn2cnc3cnc(Cl)nc32)ccc1F
InChIKey: XAXUOYUSJIUJHO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 13.98 nM (pChEMBL 7.849999904632568)
Descriptors: MW 331.74, ALogP 2.79, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CC(C)OC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: YOGYPEWXUXTNRO-BTSRZBPPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 4157 nM (pChEMBL 5.380000114440918)
Descriptors: MW 382.5, ALogP 3.43, HBA 4, HBD 2, PSA 65.56, QED 0.78
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)cc2Br)cccc1-c1ccccc1
InChIKey: UZHXDDLNINBZMH-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 717.73, ALogP 6.35, HBA 6, HBD 1, PSA 96.18, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(Cc2cc[nH]n2)n1
InChIKey: RHGXUTKVXGAWFR-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 1.05, HBA 7, HBD 1, PSA 101.07, QED 0.83
Compound (SMILES): CCC(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: AEGPDSCMFYYZLW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 314.34, ALogP 2.25, HBA 4, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): C=CC(=O)Nc1cc(Cn2cnc3c(Cl)ncnc32)ccc1F
InChIKey: RVYNZDFXTZHHFU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 331.74, ALogP 2.79, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): Cc1nnn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)c1C
InChIKey: CWJHZRRIZVYWAA-FXSWLTOZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 546.67, ALogP 2.32, HBA 7, HBD 3, PSA 143.44, QED 0.4
Compound (SMILES): CC(Nc1nc(N)nc(N)c1C#N)c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1
InChIKey: YHIQOPJTDUKVBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.52, ALogP 2.95, HBA 9, HBD 3, PSA 148.53, QED 0.54
Compound (SMILES): CCCNCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: PWXBVIXAWDBXOM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 266.3, ALogP 0.76, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cccnn1
InChIKey: IYLLPHYSXPBRAY-ZLNRFVROSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 473.53, ALogP 0.86, HBA 6, HBD 3, PSA 138.51, QED 0.44
Compound (SMILES): CNc1nc(Cl)nc2c(C)[nH]nc12
InChIKey: VTSIEWHGNUJVTJ-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Binding affinity to YTHDC1 (unknown origin) assessed as equilibrium dissociation constant by ITC analysis
Measurement: Kd = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 197.63, ALogP 1.36, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): CC(C)Oc1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)n1
InChIKey: RQBWENKOIMKWER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 16.47 nM (pChEMBL 7.78000020980835)
Descriptors: MW 502.6, ALogP 3.86, HBA 11, HBD 2, PSA 114.11, QED 0.38
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(Cl)c(c1)OC/C=C\CN2
InChIKey: MODGHJYWFVZJPD-ARJAWSKDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.84, ALogP 3.37, HBA 6, HBD 3, PSA 88.17, QED 0.7
Compound (SMILES): CNS(=O)(=O)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: RHLQESVKCJRFMO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 521.6, ALogP 1.53, HBA 9, HBD 3, PSA 135.81, QED 0.28
Compound (SMILES): O=C(OC1COC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZLAVBRHRUPGPDJ-XEUUEJNQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 1936 nM (pChEMBL 5.710000038146973)
Descriptors: MW 396.49, ALogP 2.42, HBA 5, HBD 2, PSA 74.79, QED 0.76
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: DLJDTWYGOQOTKA-NSHDSACASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.83, ALogP 0.82, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(-c4cccs4)ncnc32)cc1
InChIKey: ZGQVGBIOCZBGDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 361.43, ALogP 3.73, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: NMZNILVHSBKCQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.56, ALogP 5.12, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: CJQYSYNGPPQQJW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 423.52, ALogP 4.87, HBA 5, HBD 0, PSA 62.22, QED 0.46
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2cccc(N3CCNCC3)c2)cn1
InChIKey: XZWGQOPSCIYJJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 682.72, ALogP 6.03, HBA 11, HBD 2, PSA 132.34, QED 0.2
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3NCCc4c3[nH]c3ccccc43)cc2OC)cc1
InChIKey: WRCJYLMMBJKPMV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 51970 nM (pChEMBL 4.28000020980835)
Descriptors: MW 442.52, ALogP 4.78, HBA 5, HBD 2, PSA 72.58, QED 0.42
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3cccnc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XVVNSMJZMSLLSA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 773.87, ALogP 7.62, HBA 11, HBD 3, PSA 181.68, QED 0.08
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1nc(C3CC3)ccc21
InChIKey: AKJCIHGJNOTCCV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 342.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 317.35, ALogP 2.54, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)c1cccn1Cc1ccc(F)cc1
InChIKey: VXFFYUHCHSZSQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.36, ALogP 3.61, HBA 2, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(O)cc1
InChIKey: JSQANPXZGIRGAG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Andes orthohantavirus
UniProt: Q9E005
Assay: Inhibition of N-terminal His-tagged ANDV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.27, ALogP 1.96, HBA 4, HBD 3, PSA 81, QED 0.73
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(O[C@@H]3CCCNC3)nc3c(C(C)C)cnn23)cc1
InChIKey: OVYIYNNLJLEXCW-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 41.18 nM (pChEMBL 7.380000114440918)
Descriptors: MW 437.55, ALogP 3.34, HBA 8, HBD 3, PSA 105.47, QED 0.5
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O)C(C)(C)C
InChIKey: YPYLDNOCIFYPAS-ZJPYXAASSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 466.97, ALogP 0.37, HBA 5, HBD 4, PSA 141.83, QED 0.46
Compound (SMILES): CNC(=O)Cc1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Nc3ccccc3)n2)s1
InChIKey: WYFVBIIGZRZTMC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 610.64, ALogP 5.52, HBA 8, HBD 3, PSA 125.97, QED 0.2
Compound (SMILES): CC(Cl)C(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: OWRCHUPGWMCPME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 350.21, ALogP 3.09, HBA 5, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCN1CCN(Cc2ccccc2)CC1
InChIKey: PLKLZBIBPKCLHO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 430.6, ALogP 3.92, HBA 4, HBD 1, PSA 40.51, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: XWQPUZATHISAHQ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 497.39, ALogP 3.92, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): Cc1ncc(-c2cc(-c3ccc(S(=O)(=O)NCC(C)(C)O)cc3C)cnc2N)o1
InChIKey: WQCHPILKAPPVBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition of P13Kalpha (unknown origin) in the presence of ATP by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.5, ALogP 2.65, HBA 7, HBD 3, PSA 131.34, QED 0.56
Compound (SMILES): CCO/N=C1\c2ccccc2-c2nc(C#N)c(C#N)nc21
InChIKey: VKVAJBRQGBRHIK-XSFVSMFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human His tagged full-length USP8 expressed in baculovirus infected Sf9 cells using Ub-AMC as substrate by fluorescence spectroscopy
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 275.27, ALogP 1.99, HBA 6, HBD 0, PSA 94.95, QED 0.67