lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSCc2ccc(cc2)CSC[C@@H](C(N)=O)NC1=O
InChIKey: CHQLJCSENLHOPW-ZQZJLAJUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1319.63
Compound (SMILES): C[C@@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O
InChIKey: NJOKETZTARBFPO-OSPHWJPCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination preincubated for 60 mins followed by kinase mix addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 557.59, ALogP 5.57, HBA 6, HBD 1, PSA 72.28, QED 0.39
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OC[C@H]2CC[C@H](C(=O)O)CC2)c1)O[C@H]1CN2CCC1CC2
InChIKey: WYLBCUOLUVNSSP-CJPRTRIKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 492.62, ALogP 4.87, HBA 5, HBD 2, PSA 88.1, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-WLNBBENOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cell membrane assessed as inhibition of [14C]AMG uptake
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC2CCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: KPKFUZOEESMELA-QYMNLJSUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 1952.39
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OCC
InChIKey: QMEKLTJSQFHASK-AZVVQDQJSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.76, ALogP 3.01, HBA 9, HBD 4, PSA 169.36, QED 0.16
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Br
InChIKey: LKAXCAHAHFRBGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 361.67, ALogP 4.82, HBA 1, HBD 2, PSA 27.82, QED 0.64
Compound (SMILES): FC(F)(F)c1nccc(O[C@H]2CC[C@@H](Nc3ccc4nnc(Cl)n4n3)CC2)n1
InChIKey: HNKBAARUZJYCCK-AOOOYVTPSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.79, ALogP 3.39, HBA 8, HBD 1, PSA 90.12, QED 0.7
Compound (SMILES): CCOc1ccc(C(=O)Cn2c(=O)n(CCCC(=O)NC3CCCC3)c(=O)c3ccccc32)cc1Cl
InChIKey: INSCOXNPJCJBDQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.01, ALogP 3.94, HBA 7, HBD 1, PSA 99.4, QED 0.42
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccs5)C4)cc3)n2)cc1
InChIKey: SSKQEQXDJQXJMG-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.54, ALogP 4.76, HBA 6, HBD 1, PSA 88.33, QED 0.45
Compound (SMILES): CCCCNCC(=O)N[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](Cc1cccc(OC)c1)C(=O)NC
InChIKey: VWEUUVZMTLGMMV-IZZNHLLZSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Inhibition of GID4 (124 to 289) (unknown origin) expressed in Escherichia coli BL21(DE3) using PGLWKS-FITC peptide by competitive-fluorescence polarization binding assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 524.71, ALogP 2.88, HBA 5, HBD 4, PSA 108.56, QED 0.28
Compound (SMILES): CCC#CCOc1ccc(C(c2cc3cc(Cl)ccc3o2)n2cncn2)cc1
InChIKey: FFBVFFBIHITHHU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.86, ALogP 5.11, HBA 5, HBD 0, PSA 53.08, QED 0.44
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1Cl
InChIKey: AZNVXQZJVHWBAJ-KGSLCBSSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 554.15, ALogP 6.67, HBA 6, HBD 1, PSA 63.05, QED 0.4
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3ccc4cnccc43)[C@H](C)C2)cn1
InChIKey: JKXDGMZWBPPROG-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 531.56, ALogP 4.1, HBA 9, HBD 0, PSA 89.27, QED 0.37
Compound (SMILES): N#Cc1ccc(COc2ccc3c(c2)C(=O)CCC3)cc1
InChIKey: XFZFBSGGOVFDAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 277.32, ALogP 3.66, HBA 3, HBD 0, PSA 50.09, QED 0.86
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cnc(C)s3)c2)c(C)n1
InChIKey: JGHJSVPEMJVPKE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 441.51, ALogP 4.08, HBA 8, HBD 2, PSA 115.33, QED 0.59
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCn3cnnn3)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: QNPBHQRYKUZEON-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA phospholipase A2 incubated for 30 mins by automatic plate reader analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.5, ALogP 3.2, HBA 8, HBD 1, PSA 117.4, QED 0.28
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O
InChIKey: MLSGNBASYVMMIP-MNUSCXAMSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1051.26
Compound (SMILES): Cc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1=Cc2ccccc2Sc2c(C)cccc21.[Na+]
InChIKey: JKJQASKWWMWRIY-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 542.62, ALogP 9.06, HBA 5, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DZVWJVDDMNYSPR-LMHASDJUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R transfected in HEK293 cells co-transfected with GScAMP22F assessed as decrease in alpha-MSH induced cAMP level in presence of 30 nM alpha-MSH by split luciferase cAMP sensor dynamic assay
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1220.45
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(-c3ccc(N4CCNCC4)nc3)cc3c1c(cn3C(C)C)C/C=C/CC2
InChIKey: GMAFAVDEQFGQCC-GQCTYLIASA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 550.71, ALogP 4.67, HBA 6, HBD 3, PSA 95.05, QED 0.32
Compound (SMILES): CC(CO)NC(=O)c1cn2c(nc3ccccc32)c(N)n1
InChIKey: MPLJWMKGKODGLF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 285.31, ALogP 0.58, HBA 6, HBD 3, PSA 105.54, QED 0.65
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCN(CCO)CC4)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: NSFSOTZMNUYMAK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 596.56, ALogP 6.04, HBA 7, HBD 2, PSA 82.34, QED 0.25
Compound (SMILES): Cc1c[nH]c2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c12
InChIKey: XZUIZRTXUQKGOF-QMKUDKLTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.57, ALogP 3.33, HBA 6, HBD 4, PSA 129.03, QED 0.41
Compound (SMILES): O=C(CC1CCN(c2ccc(C(=O)O)cc2)CC1)NC12CC3CC(F)(CC(C1)c1ccccc13)C2
InChIKey: DKDBRMSTLWBZNH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus by fluorescent-based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 476.59, ALogP 5.41, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): O=C(O)CC(Nc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O)C(=O)O
InChIKey: JVFYYXJPKLKCMJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.3, ALogP 1.21, HBA 7, HBD 5, PSA 161.23, QED 0.42
Compound (SMILES): N#Cc1cc(-c2ncc3c(=O)[nH][nH]c3n2)ccc1OCc1ccc(Br)cc1
InChIKey: SRIKQOGVJRGHGL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 422.24, ALogP 3.53, HBA 5, HBD 2, PSA 107.45, QED 0.52
Compound (SMILES): C/C(=C\CC/C(C)=C/C/C=C(/CC(=O)c1cc(O)ccc1O)C(=O)O)CO
InChIKey: JHFPPFNPDFTJSI-AFJBDXARSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by fluorescent inhibitor screening assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 374.43, ALogP 3.74, HBA 5, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): COc1cc(C2CC(c3ccc(O)cc3)=NN2C(N)=S)ccc1N(C)C
InChIKey: LHJNHIKNSZYEFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 11.94 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.48, ALogP 2.86, HBA 5, HBD 2, PSA 74.32, QED 0.81
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: AORZPRLVKUMTOJ-XGDNGBMYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 873.97, ALogP 4.17, HBA 15, HBD 3, PSA 223.18, QED 0.17
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnn(C3CCNCC3)c2)nc2ccc(-c3ccnn3C)cc12
InChIKey: IKWUNWBRYGJIOW-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.57, ALogP 3.04, HBA 9, HBD 1, PSA 85.92, QED 0.5
Compound (SMILES): CCc1ccc(NC(=O)c2cncc(-c3ccc(C(=O)N4CCNCC4)cc3)c2)cc1
InChIKey: NNSKCKRNIHXTIN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 414.51, ALogP 3.61, HBA 4, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccc(F)cc2F)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: ZVVVVKHPTMHPGP-SVFBPWRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 508.5, ALogP 1.32, HBA 7, HBD 1, PSA 119.08, QED 0.44
Compound (SMILES): OCCN1CCN(c2ccc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)cc2C(F)(F)F)CC1
InChIKey: QENSSRBZZIISAU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 572.63, ALogP 5.18, HBA 9, HBD 2, PSA 87.91, QED 0.36
Compound (SMILES): COCCCOc1cc(CN(C(=O)[C@@H]2CNCCO2)C2CC2)ccc1OC
InChIKey: KZBIKFBHOIUTGI-IBGZPJMESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 1.59, HBA 6, HBD 1, PSA 69.26, QED 0.62
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(C(=N)N)cc1
InChIKey: OLJPCBXAWJTVIU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 572.07, ALogP 4.02, HBA 9, HBD 3, PSA 139.19, QED 0.2
Compound (SMILES): Cc1nc([C@@H](CN)NC(=O)c2ccc(-c3ccc(F)c(F)c3)[nH]2)sc1CO
InChIKey: SZESHJBVXSZFHI-OAHLLOKOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase incubated for 2 hrs by colorimetric assay
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 392.43, ALogP 2.65, HBA 5, HBD 4, PSA 104.03, QED 0.52
Compound (SMILES): Fc1ccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: LDZZSYBRKFPWJN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 3969 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.48, ALogP 4.58, HBA 4, HBD 2, PSA 75.18, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(OC(F)(F)F)c2)ccn1
InChIKey: ITANMUHQSHOARC-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 425.45, ALogP 4.75, HBA 5, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): COC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12
InChIKey: GSJSESJVCUOSQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR (669 to 1210 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.97, ALogP 4.57, HBA 8, HBD 4, PSA 138.1, QED 0.27
Compound (SMILES): Cc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: KDJOKPCNVMCTCD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 475.57, ALogP 3.6, HBA 6, HBD 2, PSA 114.2, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3C)CC1
InChIKey: RQQOTJFLOZAJMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 395.5, ALogP 3.29, HBA 6, HBD 0, PSA 50.85, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)COC[C@@H]5C)nc34)cn2)CCN1
InChIKey: BSVRVRYBQFKTMV-KFWWJZLASA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (3 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 3 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 408.51, ALogP 1.83, HBA 8, HBD 2, PSA 95.09, QED 0.68
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)N(C)C)c(=O)c3ccccc32)cc1Cl
InChIKey: JPIQPMBTAMCKCV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 474.9, ALogP 1.56, HBA 8, HBD 1, PSA 111.87, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: PZUJBGVKSHTSSL-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.33, ALogP 5.51, HBA 4, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1CSCc2cccc(n2)CSC[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSCc3cccc(n3)CSC[C@@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N3CCC[C@H]3C(=O)N2)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: OUXDEDJWALIREE-XROANPEMSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2105.44
Compound (SMILES): C[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: WIEINNJXILOGEE-IUODEOHRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.34, ALogP 3.85, HBA 5, HBD 3, PSA 85.94, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: IGXJSHGTLSAEAI-CFHSFYIRSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1983.62
Compound (SMILES): CN1C(=O)/C(=N\NC(=O)CNc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: DKTAHEYMYOLAPD-PGMHBOJBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.42, ALogP 0.24, HBA 6, HBD 3, PSA 133.96, QED 0.63
Compound (SMILES): Cc1cnc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCC5)CC2)n1C
InChIKey: YLXGAIYNRGPZSR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 391.52, ALogP 2.77, HBA 5, HBD 1, PSA 57.16, QED 0.75
Compound (SMILES): CCN(Cc1cc2ccn(CCC#N)c(=O)c2s1)c1ccc(F)cc1
InChIKey: LNDUXRDICWROFR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.44, ALogP 4.14, HBA 5, HBD 0, PSA 49.03, QED 0.67
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: NTORKQOXXBWCGU-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.37, ALogP 1.05, HBA 10, HBD 3, PSA 156.69, QED 0.45
Compound (SMILES): COCCCn1nc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21
InChIKey: PJEKYSDBNIJZII-LJQANCHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 cells using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp as fluorescent quenching substrate incubated for 1 hr by FRET analysis
Measurement: IC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 372.47, ALogP 1.55, HBA 6, HBD 1, PSA 68.62, QED 0.71
Compound (SMILES): CN1C(=O)C(c2c(F)cccc2F)N(C)c2nc(Nc3ccc(S(=O)(=O)N(C)C)cc3)ncc21
InChIKey: KTFFTWORKWNCKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 488.52, ALogP 2.9, HBA 7, HBD 1, PSA 98.74, QED 0.59
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c(C2CCCCCC2)c(OC)c1
InChIKey: JCFNMENLPUKQPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 615.61 nM (pChEMBL 6.210000038146973)
Descriptors: MW 334.58
Compound (SMILES): C(=C/c1ccc(OCC[N+]23CCC(CC2)CC3)cc1)\c1ccccc1.[I-]
InChIKey: CHCUKAGJWTVKND-UHDJGPCESA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 334.48, ALogP 4.87, HBA 1, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): O=C1[C@H](Nc2cc(Cl)c(F)c(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1
InChIKey: VLVOLTIXBKSOMQ-CXAGYDPISA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 478.36, ALogP 3.87, HBA 6, HBD 2, PSA 90.04, QED 0.55
Compound (SMILES): Nc1ncc(-c2cc(N3CCOC3=O)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: TZFXOFYWNLCGEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 411.34, ALogP 1.33, HBA 9, HBD 1, PSA 119.59, QED 0.8
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CO)c4)c3n2)C1
InChIKey: URDSPGFWWLEKBJ-QKFKETGDSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 557.48, ALogP 3.61, HBA 10, HBD 3, PSA 130.74, QED 0.33
Compound (SMILES): NC(=O)c1ccc(COc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)cc1
InChIKey: IQDRXCXNISQMPH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.41, ALogP 2.8, HBA 5, HBD 2, PSA 113.23, QED 0.53
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccnc5)C4)cc3)n2)cc1
InChIKey: WWFJGIZHNDSGFE-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 453.5, ALogP 4.09, HBA 6, HBD 1, PSA 101.22, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC(=O)NC(CO)CO
InChIKey: BFWHTLSVKCBXCS-ANZJIFDASA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.63, ALogP -1.55, HBA 9, HBD 8, PSA 216.1, QED 0.12
Compound (SMILES): CC(C)CCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: OSLPUVDYWWHNQL-WQNJHDECSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 3387.03
Compound (SMILES): CCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F
InChIKey: ILYPAKWDDIPWBD-HXUWFJFHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 475.56, ALogP 6.05, HBA 4, HBD 1, PSA 75.43, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: PYNRTYJUAIYHTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 144.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 510.64, ALogP 5.91, HBA 6, HBD 4, PSA 122.03, QED 0.29
Compound (SMILES): O=C1O[C@@](c2ccsc2)(c2cccc(Nc3ccc(F)cc3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: QPBCHTHNMVCMPG-HHHXNRCGSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.04, ALogP 8.04, HBA 6, HBD 2, PSA 58.56, QED 0.25
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)NC3CCC3)cc2O)cc1
InChIKey: SQVSLGMUAIMQSP-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 364.43, ALogP 0.91, HBA 6, HBD 3, PSA 113.32, QED 0.71
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: DXPRSEWRZAJVJK-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 397.26, ALogP 5.98, HBA 3, HBD 1, PSA 55.13, QED 0.46
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCC1CCN(CC(=O)Nc2ccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cn2)CC1
InChIKey: SVBKVTBEUQINDN-LMGJUQTBSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 768.86, ALogP 6.03, HBA 8, HBD 6, PSA 165.82, QED 0.09
Compound (SMILES): CC(C)c1cccc(NCC(=O)NC2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: QVXZTIMJYXBMOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 392.51, ALogP 3.28, HBA 5, HBD 3, PSA 85.94, QED 0.6
Compound (SMILES): Fc1ccc(CO[C@H]2CCCN(Cc3cn4ccccc4n3)C2)cc1F
InChIKey: NSDQUPBFUFYPDR-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 374.8 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.4, ALogP 3.79, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): N=C(N)N[C@H]1C[C@@H](NC(=N)N)[C@H](Oc2ccc(C(=N)N)cc2)C[C@@H]1Oc1ccc(C(=N)N)cc1
InChIKey: SJOHOGLTJALQRG-USTZCAOPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin) using Pyr-RTKR-MCA as substrate incubated for 30 mins and measured by FRET assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.55, ALogP -0.05, HBA 6, HBD 10, PSA 242, QED 0.19
Compound (SMILES): CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1
InChIKey: JAZJGEUAGPSTRV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 573.71, ALogP 6.74, HBA 7, HBD 0, PSA 94.24, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)Cn2sc3cc(F)ccc3c2=O)cc1
InChIKey: YCQWBQTYIHPKFS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.36, ALogP 2.85, HBA 5, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(F)cc(F)c2)[C@@H]1c1ccccc1
InChIKey: FMZCVDSNDHOCGO-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 481.54, ALogP 5.43, HBA 4, HBD 2, PSA 70, QED 0.45
Compound (SMILES): CC(C)c1cc(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c(O)cc1O
InChIKey: RXLFSKFCTLKMBJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of His-tagged N-terminal recombinant HSP90alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 4 hrs by fluorescence polarization based microplate reader assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 343.38, ALogP 3.19, HBA 4, HBD 3, PSA 98.07, QED 0.77
Compound (SMILES): CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@@H](C)c2cc(OC)ccn2)C3=O)c(C(F)(F)F)n1
InChIKey: ZHJGXPCMCSZPPK-KRWDZBQOSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 538.57, ALogP 5.31, HBA 7, HBD 0, PSA 78.07, QED 0.32
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1F
InChIKey: BQRIURQDOHAMKN-SNVBAGLBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 340.34, ALogP 3.57, HBA 5, HBD 2, PSA 70.9, QED 0.6
Compound (SMILES): [2H]C1([2H])N(C(=O)[C@H](CNC(C)C)c2ccc(Cl)cc2)C([2H])([2H])C([2H])([2H])N(c2ncnc3c2[C@H](C)CC(=O)N3)C1([2H])[2H]
InChIKey: MTIVHEGAZSBQQQ-YOLYSNTFSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.01, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(F)ccc2C1O
InChIKey: SMHGSIGUNOSQTJ-VQHVLOKHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 236.24, ALogP 2.21, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4c[nH]c5cc(F)ccc45)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: VGAIZXCXOWVPIB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 471.52, ALogP 5.06, HBA 4, HBD 3, PSA 90.97, QED 0.29
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COCc3cn(C(c4cccc(OC(F)(F)C(F)F)c4)P(=O)([O-])[O-])nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIKey: UZIXZDUINLFVTF-SADSOMEESA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human ST6Gal I incubated for 1 hrs in the presence of CMP-Neu5Ac as donor and LacNAc as acceptor by luminescence based CMP-Glo assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 611.4, ALogP -0.07, HBA 12, HBD 5, PSA 211.25, QED 0.14
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCC(=O)NO)cc2)cc(OC)c1
InChIKey: BKAQLWBLTMZOOO-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using RHKK(Ac)AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 399.49, ALogP 4.71, HBA 5, HBD 2, PSA 77.02, QED 0.23
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3C(=O)O[C@@H]4COC[C@@H]43)n2)c(C(F)(F)F)n1
InChIKey: BPIKMMDBFJECAI-NWDGAFQWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 453.38, ALogP 1.1, HBA 10, HBD 1, PSA 128.82, QED 0.72
Compound (SMILES): COc1cc2nc(NCCCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: VUDCYLLEDSGQEA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 506.7, ALogP 4.87, HBA 8, HBD 2, PSA 74.78, QED 0.32
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
InChIKey: GTXSRFUZSLTDFX-ARFHVFGLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 499.68, ALogP 1.16, HBA 6, HBD 4, PSA 127.92, QED 0.26
Compound (SMILES): FC(F)(F)c1cc(NC[C@@H]2CCCCN2)c2cn[nH]c2c1
InChIKey: GRCKDKAZGRUCFA-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 18730 nM (pChEMBL 4.730000019073486)
Descriptors: MW 298.31, ALogP 3.14, HBA 3, HBD 3, PSA 52.74, QED 0.82
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)[C@](C)(S(C)(=O)=O)C[C@@H]3F)c2)cn1
InChIKey: LBDXTUOLTFFSGJ-CWFSZBLJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.5, ALogP 1.99, HBA 8, HBD 2, PSA 136.63, QED 0.69
Compound (SMILES): Cc1cccc([C@@H]2NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)CCCCNC(=O)C[C@@H](C(N)=O)NC2=O)c1
InChIKey: DPUGUUOFLQDLKX-LNAXGRFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of Wistar rat brain membrane DOP
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 713.84, ALogP 1.05, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1
InChIKey: SAVNTVHVERKVOD-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 333.4, ALogP 2.15, HBA 4, HBD 3, PSA 96.79, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DEQKVKYLBNOPEL-BDEWENLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as reduction in cAMP accumulation incubated for 2 hrs under dark condition by LANCE cAMP assay
Measurement: EC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 3281.68
Compound (SMILES): Cc1ccncc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: AZHMMIOXUKLKJX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 308.34, ALogP 3.63, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cccc(N=C=S)c3)nc2n(CCC)c1=O
InChIKey: NGIAPQSZBAVKFO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane preincubated for 4 hrs followed by [3H]PSB-603 addition and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 369.45, ALogP 3.11, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: CTQUTJOTERTLRK-NWLMBUBQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 676.41, ALogP -1.36, HBA 19, HBD 6, PSA 309.42, QED 0.13