lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of NanoLuc-fused FLT3 ITD/D835Y mutant (unknown origin) transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2C=CC=CC12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)cc2)C(C)C)C1=O)NC(C)=O)C(C)C)C(N)=O
InChIKey: FNDOGHGBKJNWOE-UEYIASDQSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 in human PC-3 cells assessed as inhibition by radioligand displacement assay
Measurement: IC50 = 101.2 nM (pChEMBL 7)
Descriptors: MW 2876.46
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CCN(c3ccccc3)CC2)c(Cl)c1Cl
InChIKey: FLIVATWEKLTCSD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 513.39, ALogP 3.48, HBA 7, HBD 3, PSA 114.94, QED 0.38
Compound (SMILES): C=C(C(=O)Nc1ccc(OCCC)c(OC)c1)C(F)(F)F
InChIKey: VAORGAYWQBDCJD-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 303.28, ALogP 3.54, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): O=C1CCN(c2n[nH]c3ccccc23)C(=O)N1
InChIKey: KJYFBXGDLVYKFV-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 230.23, ALogP 1.01, HBA 3, HBD 2, PSA 78.09, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCCNNC(=O)c1cccs1
InChIKey: REENMMNAVQBQGY-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using FAM-RHKK (trifluor-Ac)-NH2 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 380.64, ALogP 6.85, HBA 3, HBD 2, PSA 41.13, QED 0.22
Compound (SMILES): CCCC[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COCOC2
InChIKey: CCPVYVHXABZBQM-ZJZTZOFWSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 606.72, ALogP 2.1, HBA 8, HBD 4, PSA 150.99, QED 0.41
Compound (SMILES): O=c1ccc2ccc(-c3cnc4ccccn34)nc2n1Cc1ccccc1
InChIKey: CYHMNVKJXFGKTC-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.4, ALogP 3.76, HBA 5, HBD 0, PSA 52.19, QED 0.5
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3nnn[nH]3)cc2N2CCCC(CNC(=O)OC(C)(C)C)C2)c(Cl)c1Cl
InChIKey: BVTFMXPOHSASHI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 549.46, ALogP 4.8, HBA 7, HBD 4, PSA 140.92, QED 0.35
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3c(F)c(F)c(F)c(F)c3F)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: HCGVAASRZBKUCX-OYRHEFFESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 812.87, ALogP 9.98, HBA 8, HBD 0, PSA 113.04, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CSC2C=CC=CC12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)cc2)C1=O)NC(C)=O)C(C)C)C(N)=O
InChIKey: JRWDCABDBLAISB-VMMRJOKASA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 in human PC-3 cells assessed as inhibition by radioligand displacement assay
Measurement: IC50 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 2851.43
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCl
InChIKey: SRNHCPUGVKCQNI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 287.7, ALogP 1.67, HBA 5, HBD 1, PSA 73.86, QED 0.66
Compound (SMILES): COC(=O)[C@H](CCNC(=O)[C@H]1C[C@@H](Cc2ccc3c(n2)NCCC3)C1)NS(=O)(=O)c1ccccc1
InChIKey: VRDQSGWPTIXJQG-KPLVRAHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 500.62, ALogP 2.03, HBA 7, HBD 3, PSA 126.49, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1
InChIKey: XTUNDSXDWZMZQM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 462.51, ALogP 5.04, HBA 7, HBD 2, PSA 107.95, QED 0.33
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCN(c3ccccc3)CC2)c(Cl)c1Cl
InChIKey: AYFZRBGEFAQCSL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 513.39, ALogP 4.55, HBA 6, HBD 3, PSA 110.26, QED 0.36
Compound (SMILES): CC(C)(C)c1onc(-c2c(Br)cccc2Br)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: BPRSNOGAKKKHKL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 585.29, ALogP 8.11, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): COc1cccc(CCP(=O)(O)C(N)CCC(=O)O)c1
InChIKey: JUMJXKVITCBFIH-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 301.28, ALogP 1.66, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccccn23)c1
InChIKey: CXDACHCGMUKZFQ-GJZGRUSLSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.35, ALogP 2.72, HBA 4, HBD 2, PSA 41.36, QED 0.78
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C#N)cn4n3)n2)C[C@@H]1F
InChIKey: BPPIWKMDLYHLIU-RBUKOAKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.55, ALogP 2.96, HBA 11, HBD 1, PSA 114.76, QED 0.57
Compound (SMILES): N[C@H](C(=O)O)[C@@H](CF)CCCB(O)O
InChIKey: ZKMSQMIVSQWPNO-RITPCOANSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 207.01
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CCC[C@H](N)C4)n3C)c2-c2ccc(C#N)cc2)cc1
InChIKey: GBPUTRHKHKQYSP-QHCPKHFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 245.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 435.58, ALogP 5.01, HBA 5, HBD 1, PSA 70.87, QED 0.49
Compound (SMILES): CN(C(=O)CN1C(=O)COc2ccc(Br)cc21)C1(C(=O)O)CCCCC1
InChIKey: VOMPVDGJKHWQRP-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.28, ALogP 2.42, HBA 4, HBD 1, PSA 87.15, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2C2=CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: BROXBCRQRYUVQB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 374) assessed as luminescence measured after 70 mins by ADP-Glo motor assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 533.6, ALogP 3.57, HBA 7, HBD 3, PSA 124.52, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc3nc(C(F)(F)F)n(Cc4ccccc4)c3c2)cn(C)c1=O.Cl
InChIKey: FHOWABLEFFPEEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of [Lys(5,8,12,16)Ac]H4(1 to 21)-biotin from GST-tagged BRD4 BD1 (unknown origin) incubated in dark for 3 hrs by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.4, ALogP 4.78, HBA 4, HBD 0, PSA 39.82, QED 0.5
Compound (SMILES): CC[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COCOC2
InChIKey: TXYDPCPGCYNABV-GIGMEPJLSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 578.67, ALogP 1.32, HBA 8, HBD 4, PSA 150.99, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-HHPJAXIMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: WSBIANSDPJZJFJ-ISIDIFJPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of CTSL (unknown origin)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 542.7, ALogP 4.72, HBA 6, HBD 2, PSA 118.64, QED 0.35
Compound (SMILES): CN1CCC2(CC1)c1ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc1CN2C
InChIKey: JGPRZTYABKWHHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.58, ALogP 3.89, HBA 7, HBD 2, PSA 77.8, QED 0.45
Compound (SMILES): N#Cc1cccc(CN2C(=O)COc3ccc(-c4cnc5ccccn45)nc32)c1
InChIKey: HNSCZAASAOCVIF-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 381.4, ALogP 3.19, HBA 6, HBD 0, PSA 83.52, QED 0.54
Compound (SMILES): NC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2-c2ccccc2)o1
InChIKey: SMVMBHOQNQPXNN-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 4.96, HBA 3, HBD 2, PSA 85.33, QED 0.51
Compound (SMILES): Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2cccc(C#CCOC3CCN(C[C@H]4CC[C@H](n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIKey: NQGKNAVUMAHSQN-XEHJMLHCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 865.94, ALogP 3.99, HBA 15, HBD 2, PSA 175.15, QED 0.15
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCCC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: HCFDEXQEMGZOTD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 405.46, ALogP 2.99, HBA 7, HBD 4, PSA 124.6, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(C3=NNC(=O)O[C@H]3C)cc2C(F)(F)F)cn1
InChIKey: KDFDNYYGLNRWPN-VIFPVBQESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full-length PDE3A expressed in Sf9 cells using [8-3H]adenosine 3', 5'-cyclic phosphate as substrate incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 365.31, ALogP 3.61, HBA 5, HBD 1, PSA 72.81, QED 0.9
Compound (SMILES): O=C1CCC(c2n[nH]c3ccccc23)C(=O)N1
InChIKey: NASWPTSEOUAGHV-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 229.24, ALogP 1.08, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cc(-n2cc(CN3C(=O)C(=O)c4ccccc43)nn2)ccc1O
InChIKey: FASWXBMDPAEJDK-YRNVUSSQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 466.45, ALogP 3.3, HBA 8, HBD 2, PSA 125.62, QED 0.25
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1CCCCCN
InChIKey: YHMHUBZHRNDQNF-MAXMHOBESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 729.88, ALogP 0.52, HBA 8, HBD 9, PSA 244.86, QED 0.07
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(F)cc3F)cc2C(N)=O)c1
InChIKey: FKAPFUVNOPCJBJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.35, ALogP 4.39, HBA 4, HBD 3, PSA 80.04, QED 0.62
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)[C@@H]3[C@H](C(=O)O)[C@@H]4C=C[C@H]3C4)n2)c(C)c1
InChIKey: JOTQGCJYZQDHRF-UWWPHRKUSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.46, ALogP 3.89, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): C=CC(=O)Nc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: NAFCNDJFDXDDCQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 533.37, ALogP 4.76, HBA 6, HBD 2, PSA 110.16, QED 0.35
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)OCC(=O)NCCc1cc(O)c(O)cc1I
InChIKey: JGGRBNCCUPLZNT-AXBXZHNYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 719.75, ALogP 9.56, HBA 5, HBD 3, PSA 95.86, QED 0.04
Compound (SMILES): C#CCN(C)Cc1ccccc1N(C)C(=O)c1cc(C(C)C)c(O)cc1O
InChIKey: VOBWKWOMTQXZPR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha using geldanamycin as substrate incubated for 30 min by fluorescence polarization-based quantification method
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 366.46, ALogP 3.56, HBA 4, HBD 2, PSA 64.01, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: PYORDJPPUSZXHZ-YTVONRCUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 = 5288 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1272.54
Compound (SMILES): Cc1cc(-c2ccc3nc(C(C)C)n(Cc4ccccc4)c3c2)cn(C)c1=O
InChIKey: ATIBBITYMATCRN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of [Lys(5,8,12,16)Ac]H4(1 to 21)-biotin from GST-tagged BRD4 BD1 (unknown origin) incubated in dark for 3 hrs by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.48, ALogP 4.88, HBA 4, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc3nc(N4CCCCC4)n(Cc4ccccc4)c3c2)cn(C)c1=O
InChIKey: WYEUSPQJENXAMT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of [Lys(5,8,12,16)Ac]H4(1 to 21)-biotin from GST-tagged BRD4 BD1 (unknown origin) incubated in dark for 3 hrs by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 412.54, ALogP 4.75, HBA 5, HBD 0, PSA 43.06, QED 0.49
Compound (SMILES): O=c1c2ccncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2F)c1
InChIKey: PQXSIZOBASKKIS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 483.28, ALogP 4.17, HBA 6, HBD 1, PSA 93.95, QED 0.44
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3cnn(C)c3)c(C(F)(F)F)cn2)n1
InChIKey: SUMGRVMMIPEOFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.36, ALogP 3.64, HBA 7, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCC(=O)NC1CC1)OC(=O)Cc1ccccc1
InChIKey: DERGDPKJMFCFBL-QIWSZTCZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 513.72, ALogP 6.61, HBA 5, HBD 1, PSA 81.7, QED 0.11
Compound (SMILES): CC1(C)CNC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)C1CC1)C4(C)C)C(=O)N2
InChIKey: IWGFKKQCNFXFSW-WREXDLNZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 512.61, ALogP -0.58, HBA 6, HBD 4, PSA 160.5, QED 0.39
Compound (SMILES): O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: FMOYQCTWRYPGEZ-UTBFZLOTSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.4, ALogP 3.77, HBA 4, HBD 2, PSA 79.29, QED 0.85
Compound (SMILES): O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cnc2ccccn12
InChIKey: JFKOCLWPMKJKKO-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 361.38, ALogP 4.2, HBA 4, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): CN1Cc2nc(Nc3cc(Cl)c(-c4cccc5c4ncn5C)nc3C(N)=O)ccc2C12CCOCC2
InChIKey: DQFQOIHZOGHIQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.99, ALogP 3.98, HBA 8, HBD 2, PSA 111.19, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1noc(C3CC3)c1-c1ccccn1)nn2[C@H]1C[C@H](C(=O)NCCCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: IPPCPOXSLCQWQM-XGGZZUFLSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 826.96, ALogP 4.21, HBA 14, HBD 3, PSA 210.6, QED 0.11
Compound (SMILES): O=C(Cc1ccc(C(=O)O)cc1)N/N=C/c1ccc(CNC(=O)c2ccc(Br)o2)cc1
InChIKey: BWTDIBJCTHVZPI-DHRITJCHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 484.31, ALogP 3.36, HBA 5, HBD 3, PSA 121, QED 0.33
Compound (SMILES): Cc1cc(Oc2cc(C)nn2C)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: MOVFOPOEGLJBPX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.41, ALogP 3.24, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): C=C1C(=O)[C@]23[C@H](OC(=O)Nc4ccccn4)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIKey: APSJQNGJPZCXPY-FRPGBDLCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in ICR mouse BMDM assessed as inhibition of LPS/ATP-stimulated IL-1 beta production in cell supernatant treated for 3 hrs with LPS followed by incubation with compound for 1 hr and later stimulated with ATP for 0.5 hrs by ELISA
Measurement: IC50 = 96.11 nM (pChEMBL 7.019999980926514)
Descriptors: MW 466.53, ALogP 2.83, HBA 7, HBD 3, PSA 117.98, QED 0.45
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCC(=O)NCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: BSAPTRXFDHMEER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.448 nM (pChEMBL 9.350000381469727)
Descriptors: MW 873.97, ALogP 3.17, HBA 15, HBD 5, PSA 231.11, QED 0.06
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2NC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: AJCZLRZBMPFMKD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 551.43, ALogP 5.04, HBA 7, HBD 4, PSA 145.35, QED 0.35
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCCC2)c(Cl)c1Cl
InChIKey: BIRZKGZNYCKVMP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 422.27, ALogP 3.83, HBA 5, HBD 3, PSA 107.02, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(C3=NNC(=O)O[C@H]3C)cc2C(F)(F)F)cc1
InChIKey: QQWHXUAAHPGCKJ-JTQLQIEISA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full-length PDE3A expressed in Sf9 cells using [8-3H]adenosine 3', 5'-cyclic phosphate as substrate incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.32, ALogP 4.21, HBA 4, HBD 1, PSA 59.92, QED 0.89
Compound (SMILES): COc1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(OCCCNC3CCN(C)CC3)c2cc1OC
InChIKey: GTFSJMZEXMPUJA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by FRET analysis
Measurement: IC50 = 14.25 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.57, ALogP 5.39, HBA 6, HBD 1, PSA 55.85, QED 0.4
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2cc(Br)ccc21
InChIKey: YKTIAOAQIAWZDN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 453.34, ALogP 3.86, HBA 4, HBD 1, PSA 67.23, QED 0.61
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IHSNUMQVTPDGDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 499.58, ALogP 3.33, HBA 9, HBD 2, PSA 120.42, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2F)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: RIVMTRITAVCXHN-XNYCMSQESA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): Cc1cn2nc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2n1C(C)C
InChIKey: VWOICKOMKJXZLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 426.51, ALogP 2.76, HBA 10, HBD 1, PSA 112, QED 0.5
Compound (SMILES): O=C(Nc1nc(-c2cc(F)ccc2F)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: DSUYTLLAAMMWCN-XNYCMSQESA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2cc(F)c(F)cc2F)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: MXJMBXSRZYMLPN-BQEUMZFVSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.37, ALogP 3.69, HBA 4, HBD 2, PSA 79.29, QED 0.61
Compound (SMILES): Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCn3cc(NC(=O)c4cnn5ccc(N6C[C@H](N)CC(F)(F)C6)nc45)c(C(F)F)n3)c21
InChIKey: DOTFKJRFGSCEDL-CGHJUBPDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 755.73, ALogP 2.57, HBA 14, HBD 3, PSA 188.7, QED 0.1
Compound (SMILES): O=C(Nc1nc(-c2ccc(OC(F)(F)F)cc2OC(F)(F)F)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: FSRQDZJJNOGCFU-XNYCMSQESA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.4, ALogP 5.07, HBA 6, HBD 2, PSA 97.75, QED 0.42
Compound (SMILES): CC1(C)OC(=O)C(Cc2cn(-c3ccccc3)nn2)(Cc2c[nH]c3ccccc23)C(=O)O1
InChIKey: FNFNUEURVYWPBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 23780 nM (pChEMBL 4.619999885559082)
Descriptors: MW 430.46, ALogP 3.36, HBA 7, HBD 1, PSA 99.1, QED 0.39
Compound (SMILES): CCc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc1
InChIKey: SCTMCUNHUYGQCB-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 157.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.57, ALogP 5.01, HBA 5, HBD 1, PSA 70.87, QED 0.46
Compound (SMILES): O=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2cc3c(Nc4cccc(F)c4)ncnc3cc2NC(=O)C1
InChIKey: ZUXMJUXKMHSWTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 mutant (unknown origin)
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 525.5, ALogP 1.18, HBA 9, HBD 5, PSA 177.09, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCNNC(=O)c1cccs1
InChIKey: XUAUSQJYZFBBAY-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using FAM-RHKK (trifluor-Ac)-NH2 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.59, ALogP 6.07, HBA 3, HBD 2, PSA 41.13, QED 0.28
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCC(N5CCCCC5)CC4)n3-2)OCCO1
InChIKey: WCUZKFFWOPTWGC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 443.98, ALogP 3.22, HBA 7, HBD 0, PSA 55.65, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1cc(-n2cc(CN3C(=O)C(=O)c4ccccc43)nn2)ccc1O
InChIKey: VLINDMZWNXATQN-YRNVUSSQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 484.9, ALogP 4.25, HBA 7, HBD 1, PSA 105.39, QED 0.25
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4C(F)(F)F)n3)n2c1
InChIKey: YGDAYHUWESEYBV-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.35, ALogP 3.9, HBA 5, HBD 2, PSA 54.25, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NCCOCCOCCOCCOCCNC(=O)c2ccc(O[C@H]3CC[C@H](NC(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)cc2)cc1N1CCC(=O)NC1=O
InChIKey: FJRXWXOMIPYWKN-NZLVZKABSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 886.92, ALogP 5.08, HBA 11, HBD 5, PSA 204.12, QED 0.08
Compound (SMILES): CCC1(CC)C(=O)N(c2cccc(CN3CCN(Cc4ccc(OC)cc4)CC3)c2)C1=O
InChIKey: CHWKNALZFZULKL-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of PARL (unknown origin) using Ac-RRRAVFKLA-aminomethyl coumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by plate reader assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 435.57, ALogP 3.69, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2ccccc2Cl)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: WUDBQZQXBVBWBU-WVGQAWGZSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.85, ALogP 3.92, HBA 4, HBD 2, PSA 79.29, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(C#Cc3c(F)cc4[nH]c(C)nc4c3F)c(C(N)=O)c2NCCN2CCCC2)c1
InChIKey: ITACYLKDLNPUES-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.62, ALogP 3.53, HBA 7, HBD 4, PSA 133.96, QED 0.18
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)Cc1cccc(F)c1
InChIKey: RUFCOMWSQCUPFP-JHTSHKICSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human Gal-fused LXRalpha expressed in HEK293 cells assessed as reduction in 22(R)-hydroxycholesterol induced activation incubated for 24 hrs by luciferase dual reporter assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 440.64, ALogP 6.31, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(C(=O)N5CC(N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: RZUZVFNLUZEABF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1008.14
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(Cl)c1Cl
InChIKey: ULSGCRIIBMCIAR-LBPRGKRZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 537.41, ALogP 3.25, HBA 8, HBD 4, PSA 150.03, QED 0.39
Compound (SMILES): CC1(C)CCCC[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)OCc1ccccc1)C4(C)C)C(=O)N2
InChIKey: HIACJFSRWCJBAZ-LWBJWRMRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 577.73, ALogP 3.27, HBA 6, HBD 3, PSA 140.63, QED 0.5
Compound (SMILES): CC1(C)COC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)CC1CC1)C4(C)C)C(=O)N2
InChIKey: MBUJECNPYZDFKF-PPZLUTABSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 527.62, ALogP 0.24, HBA 7, HBD 3, PSA 157.7, QED 0.44
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCC(=O)NCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: WGDNTEOKARLWGF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 5.371 nM (pChEMBL 8.270000457763672)
Descriptors: MW 902.03, ALogP 3.95, HBA 15, HBD 5, PSA 231.11, QED 0.05
Compound (SMILES): C[C@@H](/C=C/[N+](=O)[O-])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: DPHBCQWQBJBMSQ-WHGKXJBRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of CTSL (unknown origin)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 436.47, ALogP 3.3, HBA 5, HBD 3, PSA 126.36, QED 0.35
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCOCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: LWMXWPYYEKZIPO-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 759.98, ALogP 7.81, HBA 10, HBD 0, PSA 125.51, QED 0.14
Compound (SMILES): CCN(CC)CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: OBJHPDSRCRXSHH-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 746, ALogP 8.82, HBA 9, HBD 0, PSA 116.28, QED 0.12
Compound (SMILES): CN(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C[C@H]1CC[C@H](n2cc(NC(=O)c3cnn4ccc(N(C)C)nc34)c(C(F)F)n2)CC1
InChIKey: GTVLOQRXXFNCKD-NYHQYBDOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 803.92, ALogP 4.52, HBA 14, HBD 2, PSA 165.92, QED 0.11
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CCNC4)n3)n2c1
InChIKey: IPXVERBAEVXFEM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 329.35, ALogP 3.11, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C(F)F
InChIKey: ADZIVKPBSXCYEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 535.56, ALogP 4.19, HBA 9, HBD 2, PSA 120.42, QED 0.38
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1CCCCCCCN
InChIKey: AVVVCAGRMRUXTG-QWWNLRCWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 757.94, ALogP 1.3, HBA 8, HBD 9, PSA 244.86, QED 0.06
Compound (SMILES): CN(C)CCSSCCC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ODOXOFKRBGHUGR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 436.57, ALogP 3.85, HBA 5, HBD 1, PSA 43.78, QED 0.5
Compound (SMILES): CC(C)c1onc(-c2ccccc2C(F)(F)F)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: JLXYKHLULQWMRY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 481.47, ALogP 7.43, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): CN(C)C(=O)c1ccc(/C=C/C(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc2O)cc1
InChIKey: XLSHOXUYOMCPCT-GXDHUFHOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 438.49, ALogP 4.24, HBA 6, HBD 1, PSA 88.32, QED 0.36
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)N(CCO)CC43CCOCC3)c21
InChIKey: QTVPDNNYYUUVPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 36.48 nM (pChEMBL 7.440000057220459)
Descriptors: MW 514.56, ALogP 3.38, HBA 8, HBD 3, PSA 104.02, QED 0.38
Compound (SMILES): C[C@H](c1ccccc1)n1c(=O)c(N2CC3(CN(C)C3)C2)nc2cnc(-c3cnc4cccnn34)cc21
InChIKey: XYKISMBNQVUKPW-GOSISDBHSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 478.56, ALogP 2.86, HBA 9, HBD 0, PSA 84.45, QED 0.39