lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(=O)(=O)C4COC4)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: HVWNUNXMISXCNU-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 526.66, ALogP 3.11, HBA 8, HBD 1, PSA 101.07, QED 0.61
Compound (SMILES): CC(C)c1cc(N)c2ccc(CCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: RFALSAOZMPRVJQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.52, ALogP 4.44, HBA 7, HBD 2, PSA 108.53, QED 0.43
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/OCc1ccc(I)cc1
InChIKey: LERFSXLDAXXDKY-HXKJARSHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 0.436 nM (pChEMBL 9.359999656677246)
Descriptors: MW 647.25, ALogP -0.22, HBA 11, HBD 5, PSA 202.27, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: FHZMGDRRFKAEAL-RMUJJQMASA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of SARS-COV2 S-RBD binding to human ACE2 expressed in HEK293T cells using FMZ as substrate by NanoLuc luciferase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2897.2
Compound (SMILES): NC(=O)[C@H](CC1CC1)NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: BGZLBIKFZUGNGW-ORYMTKCHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 729.84, ALogP 0.22, HBA 10, HBD 5, PSA 219.74, QED 0.22
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
InChIKey: SDYMCACGHVOCEW-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 661.85, ALogP 6.09, HBA 9, HBD 3, PSA 106.58, QED 0.17
Compound (SMILES): O=C(C(OCC1(F)CNC1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: VTXUPRPVOYVRHU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 529.59, ALogP 1.67, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)n1nncc1COc1ccc2ccccc2c1-c1c(OCc2cnnn2[C@@H](Cc2ccccc2)C(=O)OC)ccc2ccccc12
InChIKey: MZIGZAUPIQLDMX-ZAQUEYBZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 772.86, ALogP 7.91, HBA 12, HBD 0, PSA 132.48, QED 0.09
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNc1nn2c(=O)c3cc(F)ccc3nc2c2ccccc12
InChIKey: YZAQOFYRVAMHTB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 498.56, ALogP 5.12, HBA 7, HBD 3, PSA 114.41, QED 0.11
Compound (SMILES): C[C@@H](O)CNC(=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: CLZMQPJHENNBKZ-DNOWBOINSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.44, ALogP 4.32, HBA 2, HBD 3, PSA 65.12, QED 0.56
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GXJAGZKFUWHSAH-IXIPRJPASA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1324.17
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)C1CCNCC1
InChIKey: YLIQMIUMLKNCJI-MOSHPQCFSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 545.64, ALogP 4.99, HBA 6, HBD 6, PSA 153.18, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cncnc1)c1ccccc1)C(=O)C(F)(F)F
InChIKey: ARMKKIYIXAVRLO-VABKMULXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 624.45, ALogP 4.25, HBA 6, HBD 3, PSA 130.15, QED 0.29
Compound (SMILES): O=C1CNC(=O)[C@H](Cc2ccc(OCCCN3CCCCC3)cc2)N1
InChIKey: DOUJWJHEAQXWSY-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 345.44, ALogP 1.1, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): O=C(NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)NC1(CO)CCOC1
InChIKey: UULMJVSTEWLBGN-GXXCSGCHSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.5, ALogP 4.2, HBA 3, HBD 4, PSA 86.38, QED 0.43
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(C(=O)Nc2ccccc2Cl)cc1F
InChIKey: BKXDDGFPJOLDSN-OWBHPGMISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.85, ALogP 4.81, HBA 5, HBD 3, PSA 111.45, QED 0.34
Compound (SMILES): C[C@H](Cc1nncn1C1CC1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: ZAGDQRVIEQNEKI-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.44, ALogP 5.14, HBA 4, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: PJEWAUHKNFUYAI-TUSWLNAQSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 865.09, ALogP -1.67, HBA 11, HBD 11, PSA 337.36, QED 0.03
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(C#N)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: TULTZMYDUVJVED-SARDKLJWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1531.77
Compound (SMILES): O=C(N1CC2CC2C1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: WTUPUFLPBOEJNS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.57, ALogP 2.98, HBA 5, HBD 1, PSA 78.67, QED 0.78
Compound (SMILES): FC(F)(F)c1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: GMUNZYWEOYLMCE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 316.33, ALogP 4.91, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2ccc(F)cc2)nc1Cl
InChIKey: TVSZQPNFSSNVFL-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 345.76, ALogP 4.32, HBA 5, HBD 1, PSA 70.26, QED 0.71
Compound (SMILES): COc1nc(NC(=O)c2cccc(-c3ccccc3)c2Cl)ccc1CNCCN(C)C
InChIKey: XNIJCBNGDMHQFP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.96, ALogP 4.31, HBA 5, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): COc1cc(N2CCOCC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: IBZAPXRBEJAYHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type EGFR (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 553.99, ALogP 5.1, HBA 9, HBD 3, PSA 117.29, QED 0.26
Compound (SMILES): Cc1ccc(Cn2ccc3cnc(Nc4cnn(CCCCCCC(=O)NO)c4)nc32)cc1
InChIKey: IXXZYZNRLUVYDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 447.54, ALogP 4.18, HBA 8, HBD 3, PSA 109.89, QED 0.18
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1cccc(C)c1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: OBXGNCWEQDQKHJ-CIEVZJJWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 3.58, HBA 6, HBD 0, PSA 57.23, QED 0.56
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5ccncn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: WSGSTGFTAKQYQM-PXXBVHOGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 619.38, ALogP -1.04, HBA 17, HBD 5, PSA 274.81, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(NS(=O)(=O)C3CC3)cc2Cl)cc1
InChIKey: FIZLTMCQFRDCCY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human full-length FXR expressed in HeLa cells co-expressing human RXRalpha after 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.96, ALogP 4.47, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)C2CCNC(C(F)(F)F)C2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: COPJBXDMUWLKDO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 517.55, ALogP 4.8, HBA 5, HBD 3, PSA 88.69, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(OCCCC(F)(F)F)c1
InChIKey: BKXDMSNPCWSIOP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 570.63, ALogP 4.48, HBA 7, HBD 3, PSA 120.86, QED 0.34
Compound (SMILES): Cl.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNC4)ccc23)c1
InChIKey: LOAILJYGNVRSSG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 579.67, ALogP 3.26, HBA 6, HBD 3, PSA 109.46, QED 0.37
Compound (SMILES): COc1ccc2c(NCCNc3nc(-c4ccncc4)cc(=O)n3C)c3c(nc2c1)CCCC3
InChIKey: SUBGYZZGLUXSQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 456.55, ALogP 3.8, HBA 8, HBD 2, PSA 93.96, QED 0.41
Compound (SMILES): C[C@H]1OC(=O)[C@]2(N)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12
InChIKey: QSPXDRZNKJEHEU-KJQHQIRPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR-1 expressed in HEK293 cells assessed as reduction in TRAP induced calcium signal at 3 uM by FLIPR analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.46, ALogP 4.18, HBA 5, HBD 1, PSA 89, QED 0.75
Compound (SMILES): COc1cc(N(Cc2cccnc2)C(=O)NCCCn2cncc2C)ccc1OCCN(C)C
InChIKey: KXQASEVEZVLUCB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 466.59, ALogP 3.34, HBA 7, HBD 1, PSA 84.75, QED 0.41
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCNC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: ZSANFPKPFUBFMG-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 486.58, ALogP 2.58, HBA 10, HBD 3, PSA 127.47, QED 0.39
Compound (SMILES): O=C1c2nc3cccc(-c4ccc(F)cc4)c3n2CCN1CC1CC1
InChIKey: OHLNCNITYGSIRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 335.38, ALogP 3.71, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)CC(O)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: OKGIUENNJXNSNR-KKLGJNPISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 390.49, ALogP 3.54, HBA 6, HBD 1, PSA 73.06, QED 0.74
Compound (SMILES): CN(c1ncc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1)C1CCC1
InChIKey: KQDNYQLBLUREAX-IFZRMHHFSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 559.61, ALogP 3.02, HBA 12, HBD 2, PSA 142.26, QED 0.31
Compound (SMILES): CCC1CCc2cc(OC)ccc2C1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: DOEKOYKAAJOXJK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.39, ALogP 3.85, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): Nc1cc(N)c2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: UEPOZFJIJCXOLS-PXOHRUDZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.55, ALogP 2.08, HBA 11, HBD 5, PSA 180.58, QED 0.28
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CC(C)(C)N(C)C(C)(C)C3)c12
InChIKey: OFYIBBKRENLVGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 587.12, ALogP 5.95, HBA 7, HBD 2, PSA 113.1, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2cc(=O)[nH]c3c(-c4ccc(Cl)c(Cl)c4)c(C(F)(F)F)nn23)c(O)c1
InChIKey: PPVZPHUJFOXRMN-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.22, ALogP 5.26, HBA 5, HBD 2, PSA 94.18, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ULIOUSXOKNOZQV-ZJZGAYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 685.85, ALogP 0.83, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): C[C@@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: WCTKAYDPLPHEHG-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CN[C@H](C)CO)c2)o1
InChIKey: NXRDDLOHPQOUNV-QGZVFWFLSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 414.51, ALogP 4.93, HBA 6, HBD 3, PSA 83.21, QED 0.38
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccnc(N)c3)c12
InChIKey: MOYYMSNZEWQWQJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 255.28, ALogP 1.92, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6cccc(F)c6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: CFMOSHBWRGLCMX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 577.58, ALogP 5.16, HBA 6, HBD 0, PSA 63.49, QED 0.3
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(-n4cccn4)cc3C(F)(F)F)C2=O)c1
InChIKey: WOLDICIJUPLRPA-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 466.47, ALogP 4.53, HBA 6, HBD 0, PSA 68.84, QED 0.43
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](C)C(=O)N[C@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: SLOOASDFBYIJAG-FILUIVIOSA-O
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET assay
Measurement: Ki > 0.1285 nM (pChEMBL 9.890999794006348)
Descriptors: MW 1611.95
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCN(C(C)=O)C3
InChIKey: IPVCZLJVSCHTDM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 524.62, ALogP 3.74, HBA 9, HBD 1, PSA 106.67, QED 0.29
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3cnc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: REJWWEFZLLYTQQ-GOSISDBHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 530.65, ALogP 2.07, HBA 9, HBD 3, PSA 136.99, QED 0.47
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)C2(CCCC2)C1
InChIKey: YKKHRWMNORRBNR-IHKRANBOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.64, ALogP 4.53, HBA 5, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: QEQWSYQESDBZGK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 2.14, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): O=C(Nc1cccc(F)c1)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12
InChIKey: PLEJDNASCFKYKL-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 16130 nM (pChEMBL 4.789999961853027)
Descriptors: MW 450.31, ALogP 4.73, HBA 5, HBD 2, PSA 66.37, QED 0.43
Compound (SMILES): CC/C(=C(\c1ccccc1)c1cccc(OCCN2CCCC2)c1)c1ccccc1
InChIKey: FQOZLAGPVUIHDI-DQSJHHFOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by competitive binding assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.56, ALogP 6.53, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: XBNUPZIODIRMOG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.59, ALogP 3.82, HBA 5, HBD 2, PSA 87.46, QED 0.59
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: SISSKAXYALPYBN-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 524.5, ALogP 4.13, HBA 7, HBD 2, PSA 126.83, QED 0.42
Compound (SMILES): Cc1cccnc1-c1cc(-c2ccc(F)cc2)c(C#N)c(OCc2cccnc2)n1
InChIKey: WBCSQDVCJBCNLJ-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 396.43, ALogP 5.1, HBA 5, HBD 0, PSA 71.69, QED 0.47
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3nc(C(F)(F)F)cs3)c2)COC1
InChIKey: NUAFWRBBTPWQPE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.42, ALogP 3.05, HBA 7, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccccc1)CC2=O
InChIKey: GIXIYAFVCREOAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 308.38, ALogP 4.74, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(N4CCNS4(=O)=O)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: CGARSKNIRIFIOR-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 526.66, ALogP 2.59, HBA 7, HBD 2, PSA 107.11, QED 0.62
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc(OCCO)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: WMRFQNRWUDQEIV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 532.04, ALogP 5.08, HBA 6, HBD 2, PSA 96.27, QED 0.32
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(OC)CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
InChIKey: FZCLCVXNMVHYFD-BSGLOOBLSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 809.06, ALogP 4.01, HBA 10, HBD 1, PSA 114.97, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: KLOUIJYNTOGETQ-WBWUMMAUSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1331.52
Compound (SMILES): O=C(Cc1cc[nH]n1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: BFBSBANJVSVOKR-VRLWAYGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)C=CNC2
InChIKey: GCFSHDKAKVCTDM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 3.7, HBA 6, HBD 2, PSA 62.31, QED 0.8
Compound (SMILES): C=CC(=O)N1CCC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)(OC)C3)cc2)CC1
InChIKey: QEXFSQAGUYEXCV-MDHXRGRUSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 780.02, ALogP 4.86, HBA 9, HBD 1, PSA 111.73, QED 0.29
Compound (SMILES): C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: KYXXPIHZQPZAKI-HPLYQBPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 1316.28
Compound (SMILES): CCCNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: CWLJQCPGPBYWFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 289.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Cn1c(=O)cc(NCCF)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
InChIKey: TVIVKBSITZDLRH-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 415.81, ALogP 3.28, HBA 7, HBD 3, PSA 120.04, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc([S@@](=N)(=O)C(C)(C)C)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: YWYLVSBXCMIMBG-XQUOZVEWSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 525.72, ALogP 5.14, HBA 7, HBD 2, PSA 98.62, QED 0.56
Compound (SMILES): CC1(C)CCN(c2nc(NC(C)(C)CO)cnc2C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1
InChIKey: ZYXHLZUXGWXQRN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.71, ALogP 3.61, HBA 8, HBD 4, PSA 136.55, QED 0.4
Compound (SMILES): COc1ccc(C2CC(=O)c3ccc(OCC=C(C)C)cc3O2)c(OC)c1
InChIKey: KHVIKPIDTOJTHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.43, ALogP 4.76, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(NS(=O)(=O)C(F)(F)F)cc2Cl)cc1
InChIKey: MAGPHUPKUHIHGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.89, ALogP 4.83, HBA 3, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(OCC(=O)OC(C)(C)C)c2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: ZKEJRHNKJVBASB-ASVWTAOFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 748.2, ALogP 5.54, HBA 8, HBD 3, PSA 149.13, QED 0.17
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc(Cl)c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: XFELGEMMBRJKSO-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.95, ALogP 3.48, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2ncc(NC(O)C(C)CO)nc2N2CCC3(CC2)CC3)nc(N2CCOCC2)c1
InChIKey: PPBYIGAJFLGJTH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 511.63, ALogP 2.01, HBA 10, HBD 4, PSA 135.97, QED 0.39
Compound (SMILES): CNc1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIKey: RSPXYMAZOCCMNF-HFZDXXHNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 480.61, ALogP 2.05, HBA 7, HBD 3, PSA 102.73, QED 0.62
Compound (SMILES): COCC1(CNC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CC1
InChIKey: MSUYJASQWVGEDQ-WKILWMFISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 5.29, HBA 2, HBD 2, PSA 54.12, QED 0.52
Compound (SMILES): COCC1CCN(CC2(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC23CCCC3)C(=O)C1
InChIKey: HJVSXOXIMPIDNM-ZGGTZUKQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.53, ALogP 2.98, HBA 4, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): COc1ccc(F)cc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIKey: JIXRZNIMXKQRHA-QVWWMRLHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 2, PSA 99.93, QED 0.48
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOC(=O)Cc2ccccc2)C(C)(C)C)cc1
InChIKey: XXVSHPGBQNYWRM-FFTPJAJHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by fluorescence polarization assay
Measurement: Kd = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 752.93, ALogP 3.45, HBA 11, HBD 3, PSA 165.62, QED 0.12
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C)CC3)n[nH]c2cc1-c1ccncc1
InChIKey: IOMWELPPYPWWGO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 351.41, ALogP 2.02, HBA 5, HBD 1, PSA 74.35, QED 0.78
Compound (SMILES): N#CC12CC(CNCc3cc4ccc(CNC(=O)c5cc(=O)n6ccccc6n5)cc4[nH]3)(C1)C2
InChIKey: VPTYXIWZUYMBJP-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 7.54 nM (pChEMBL 8.119999885559082)
Descriptors: MW 452.52, ALogP 2.89, HBA 6, HBD 3, PSA 115.08, QED 0.4
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cc(C#Cc4ccccc4)cnc3c2)[C@@H](O)[C@H]1O
InChIKey: XOJAHUXMGQGQRV-QZQBRAAYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 489.58, ALogP 3.88, HBA 7, HBD 3, PSA 110.08, QED 0.33
Compound (SMILES): Cc1ccc(-c2[nH]c3c(F)cc(F)cc3c2CCC(=O)N[C@@H]2C(=O)NC[C@H]2O)cc1
InChIKey: RCHIFIDWVHTOFW-UTKZUKDTSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 413.42, ALogP 2.33, HBA 3, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccn(CC(=O)O)c(=O)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: VQQFXPOIDONQCD-YGPDHOBYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 693.08, ALogP 3.07, HBA 8, HBD 4, PSA 172.9, QED 0.2
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2c(ccn2CC2CC2)n1
InChIKey: NAQJEHSCTXGMRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.53, ALogP 5.64, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): CCNc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
InChIKey: MRBJUWKSOGCWDO-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: HTRF Assay: Each 15 μL HTRF reaction in a 384-well black Proxiplate (Perkin Elmer) contained either 1 nM (data in table 1b) or 10 nM (data in table 1a) Trx-6xHis-BCL6 (in house-produced, human BCL6 BTB domain covering amino-acid sequence 5-129), 300 nM BCOR-AF633 peptide (RSEIISTAPSSWWPGP-Cys-AlexaFluor 633-amide, Cambridge Research Biochemical) and 0.5 (data in table 1b) or 1 nM (data in table 1a) anti-6xHis-Terbium cryptate (CisBio Bioassays, France), in assay buffer (25 mM Hepes pH8, 100 mM NaCl, 0.05% Tween20, 0.5 mM TCEP, 0.05% bovine serum albumin). Test compounds in DMSO or DMSO alone were added to the wells using an ECHO550 acoustic dispenser (Labcyte Inc) to give the appropriate test concentration in 0.7% v/v DMSO final. After 2 hours incubation at room temperature the plate was read on an Envision plate reader (Perkin Elmer) with 337 nm laser excitation, a first emission filter APC 665 nm and a second emission filter Europium 615 nm. The % inhibition at each concentration was calculated by normalising FRET ratio to the appropriate high (DMSO with all reagents) and low (DMSO without BCL6) controls. The compound IC50S were determined using GraphPad Prism 6.0 or Dotmatics (Bishops Storford, UK) software by fitting the normalised data to a sigmoidal four-parameter logistic fit equation.
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 397.82, ALogP 3.33, HBA 7, HBD 3, PSA 120.04, QED 0.56
Compound (SMILES): O=C(CCCNc1nn2c(=O)c3cc(Br)ccc3nc2c2ccccc12)NO
InChIKey: MXBJTSYCWOPBOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 442.27, ALogP 2.86, HBA 7, HBD 3, PSA 108.62, QED 0.14
Compound (SMILES): CNc1cc(N2CCCC(O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3)C2)ncn1
InChIKey: IIFMUBYLGZFTQM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 466.63, ALogP 2.9, HBA 7, HBD 3, PSA 93.62, QED 0.58
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YHUYPJWELZKOBY-IFLAPUEESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1493.74