lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc(O)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: GKJUFRJIQCPUEB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 33630 nM (pChEMBL 4.46999979019165)
Descriptors: MW 388.35, ALogP 3.62, HBA 3, HBD 3, PSA 82.19, QED 0.64
Compound (SMILES): CN(C)c1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: XKURGPLKALAOMX-ZCIWVVNKSA-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 504.59, ALogP 2.98, HBA 10, HBD 3, PSA 131.78, QED 0.36
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)nccc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: AGYPZLZLPAXHPC-CJXUKZFBSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 502.34, ALogP 3.65, HBA 8, HBD 3, PSA 107.45, QED 0.38
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(C(C)C)cc1)C(C)C)C(=O)OCC
InChIKey: RPCDDKJKQIIWIE-SBJGAUOOSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 531.65, ALogP 2.47, HBA 7, HBD 3, PSA 139.9, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)cc1
InChIKey: YVLQNRCHSAODFM-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 524.62, ALogP 3.74, HBA 9, HBD 1, PSA 106.67, QED 0.29
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2/N=N\c2ccccc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: IQEGRKYLYQKVAS-KARKAFJISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 495.63, ALogP 6.41, HBA 6, HBD 2, PSA 91.87, QED 0.18
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2C2CC2)[C@H]2C=C[C@@H]1C2
InChIKey: CGZANCKEFIHBJE-XKPGHWPRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.57, ALogP 3.42, HBA 6, HBD 3, PSA 113.24, QED 0.55
Compound (SMILES): CC[C@H](NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)C(=O)NCC(F)(F)F
InChIKey: JWTONGMCWOLVHN-IELXDLANSA-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 497.48, ALogP 5.79, HBA 2, HBD 3, PSA 56.92, QED 0.35
Compound (SMILES): COc1cccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ncccc2C)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1
InChIKey: CEPZZCICLIXGEG-GNKBHMEESA-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 633.07, ALogP 4.52, HBA 6, HBD 3, PSA 126.49, QED 0.27
Compound (SMILES): CN(Cc1ccc(F)cc1-c1ccc(C(=O)O)c(Cl)c1)C(=O)c1cc2ccc(Cl)cc2[nH]1
InChIKey: QAUQVYLGWNNTGX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.32, ALogP 6.25, HBA 2, HBD 2, PSA 73.4, QED 0.36
Compound (SMILES): COc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCCO
InChIKey: YVZLFSVLDUWVMP-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/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 420.51, ALogP 3.98, HBA 6, HBD 2, PSA 72.84, QED 0.54
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccccc3)n2)c1
InChIKey: JMLAOTXFABEKLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 520.64, ALogP 4.31, HBA 9, HBD 2, PSA 110.51, QED 0.26
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(Cl)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: PXXABKNSTGYMFK-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 471.97, ALogP 4.01, HBA 6, HBD 2, PSA 113.94, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(=O)(=O)CC(C)(C)O)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: LENDCRAWIIWGOQ-HXUWFJFHSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 542.7, ALogP 3.48, HBA 8, HBD 2, PSA 112.07, QED 0.55
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2ccccn2)C1=O)Nc1nc2ccccc2s1
InChIKey: UZIRFWMKGFFXMC-NTEUORMPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-Lys(acetyl)-AMC as substrate pre-incubated for 30 mins followed by substrate addition measured for 1 hrs by fluorescence based analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.45, ALogP 3.37, HBA 7, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COC(=O)Nc4cccc(Br)n4)c3)c3ncnc(N)c23)n1
InChIKey: KVYXLJZJNKJCCF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 520.35, ALogP 3.7, HBA 10, HBD 2, PSA 138.66, QED 0.33
Compound (SMILES): CN(C)C(=O)C(CCNCCCCN1CCc2ccc(C#N)cc2C1)(c1ccccc1)c1ccccc1
InChIKey: TYNGMNWXSRTYJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 494.68, ALogP 4.75, HBA 4, HBD 1, PSA 59.37, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1ccc(C(=O)N3CCOCC3)cc1n2CC1CC1
InChIKey: XNTSEOQKLGLHPF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent resonance energy transfer binding assay (1), that measures the binding of a fluorescently labeled probe molecule to the bromodomain protein. The bromodomain protein, fluorescent probe molecule (either a biotinylated histone peptide or a fluorescently labeled small molecule), and dose-responsed test compound are incubated together to reach thermodynamic equilibrium. In the absence of a test compound, the bromodomain and small molecule are bound, resulting in a high fluorescent signal. In the presence of a sufficient concentration of inhibitor, this intercation is disrupted resulting in a loss of fluorescent resonance energy transfer.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 472.55, ALogP 4.05, HBA 6, HBD 1, PSA 103.59, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2nccc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIKey: MLRMGHITRSOINN-IYBDPMFKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: TR-FRET
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 474.56, ALogP 3.76, HBA 8, HBD 2, PSA 88.21, QED 0.57
Compound (SMILES): NC(=O)c1c(F)ccc(OCCc2cccc(C(F)(F)F)c2)c1F
InChIKey: DGIMPRHGNKTJOM-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ polymer assessed as dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 345.27, ALogP 3.7, HBA 2, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): Cl.NC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNc4nnc(N)[nH]4)ccc23)c1
InChIKey: MEQVWKADSCOJQQ-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 447.57, ALogP 3.61, HBA 7, HBD 4, PSA 119.8, QED 0.33
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCSCC1c1ccccc1
InChIKey: JEGKDJGLEZUCOZ-SLJLDQLWSA-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 544.72, ALogP 4.82, HBA 6, HBD 1, PSA 78.67, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(C#N)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](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FZOXTYHYRLKVRU-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1515.77
Compound (SMILES): O=C(Nc1ccccc1/C=C/c1ccc(F)cc1)c1ccn[nH]1
InChIKey: IIFYBTANVJAAMV-VMPITWQZSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 307.33, ALogP 3.97, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O
InChIKey: ZUEPYIVWCXXCPR-GLXJOHRYSA-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) by SPR analysis
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 857.76, ALogP -1.73, HBA 11, HBD 12, PSA 366.97, QED 0.06
Compound (SMILES): Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nn1C
InChIKey: SSGJAUSSGPIZEE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human Gal4-fused TLX LBD expressed in human HEK293T cells coexpressing Gal4-VP16 assessed as repressor activity of receptor by measuring decrease in reporter activity measured after 14 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 3.28, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): CN1CC2CCC(C1)N2c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O
InChIKey: WUHRSYQCKSHKDH-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 552.6, ALogP 3.79, HBA 7, HBD 0, PSA 66.73, QED 0.48
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)NCCNC(=O)COCCOCCNC(=O)OC(C)(C)C)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: XBHWSIALCLVKKT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 703.88, ALogP 2.87, HBA 11, HBD 4, PSA 187.67, QED 0.16
Compound (SMILES): CC1CN(S(C)(=O)=O)CCC1n1cc(-c2cccc(C(N)=S)c2)c2ccc(N)cc21
InChIKey: BLWXKBJNSMNURS-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 442.61, ALogP 3.37, HBA 5, HBD 2, PSA 94.35, QED 0.48
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCC(F)(F)CC2)c1)c1ccncc1N1CCC2(CC1)CC2
InChIKey: SEIGYJBELUCZPJ-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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 490.58, ALogP 4.13, HBA 5, HBD 1, PSA 82.61, QED 0.68
Compound (SMILES): CC(C)(C)C1CCN(C(=O)c2cc(C(=O)N3CCC(C#N)(c4ccccc4)CC3)ncc2C#N)CC1
InChIKey: GOIRIERJGIOJRT-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11 assessed as inhibition of factor 12a mediated activation measured after 60 mins by fluorescence based microplate reader assay
Measurement: EC50 = 29.36 nM (pChEMBL 7.53000020980835)
Descriptors: MW 483.62, ALogP 4.55, HBA 5, HBD 0, PSA 101.09, QED 0.64
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: YXSUJYIAFJZLAJ-KDYSTLNUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 522.53, ALogP 2.9, HBA 6, HBD 2, PSA 117.28, QED 0.64
Compound (SMILES): Cc1cn(CC2(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC2(C)C)c(=O)cn1
InChIKey: JCHGTMCSFXEVSE-LIXIDFRTSA-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 403.57, ALogP 3.15, HBA 5, HBD 1, PSA 75.43, QED 0.82
Compound (SMILES): CCc1cc(N2CCOCC2)c2ncc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: JTRDWZAIPZCELG-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 562.64, ALogP 3.72, HBA 12, HBD 1, PSA 134.92, QED 0.31
Compound (SMILES): Nc1nc(=O)[nH]c2cc(Cl)ccc12
InChIKey: TZMFUMMXGKGPCH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.61, ALogP 1.16, HBA 3, HBD 2, PSA 71.77, QED 0.66
Compound (SMILES): O=c1c(Nc2ccccc2Br)c(Nc2ccc3c(c2O)S(=O)(=O)CCC3)c1=O
InChIKey: USGCKHVQLQVKMO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.31, ALogP 2.96, HBA 7, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)C2(c3ccc(Cl)cc3)CCCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: GRZMCZQRMHWKRW-OYYGHALTSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 715.21, ALogP 5.48, HBA 6, HBD 4, PSA 139.62, QED 0.17
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2ccccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: ZRPZFZCPHXQZNT-XLIONFOSSA-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 363.42, ALogP 1.74, HBA 3, HBD 4, PSA 94.22, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2cccc(c2)OC/C=C/COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: LLCWJSWQNYBAQE-XKAFMRQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1618.96
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(/N=N/c4ccc(S(=O)(=O)Nc5cnc6ccccc6n5)cc4)CC3)c(F)cc2c1=O
InChIKey: VOILAYLEMJYMGG-MHAUTQJVSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 642.67, ALogP 4.74, HBA 10, HBD 2, PSA 162.45, QED 0.23
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1F
InChIKey: GJCBHWYCVRSEFM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 349.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 547.94, ALogP 7.14, HBA 5, HBD 3, PSA 88.17, QED 0.2
Compound (SMILES): O=C(c1c(-c2ccc(O)cc2)oc2ccc(O)c(CNCC3(O)CC3)c12)N1CC(F)C1
InChIKey: TXOVNFRJDOLSKV-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.44, ALogP 2.92, HBA 6, HBD 4, PSA 106.17, QED 0.48
Compound (SMILES): Cn1cnnc1CC(C)(O)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: XYLRUHBCHHFPIY-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.4, ALogP 3.44, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): Cc1ccc(N/C(=N\O)c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc3cncnc3)c2)cc1
InChIKey: CVTQVFYPEYMMTQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 489.62, ALogP 5.8, HBA 6, HBD 4, PSA 114.77, QED 0.13
Compound (SMILES): CC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CC1(F)F
InChIKey: YNMZXICHECOWMP-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 575.58, ALogP 4.98, HBA 6, HBD 0, PSA 63.49, QED 0.39
Compound (SMILES): N#Cc1c(Nc2ccc3[nH]c(=O)cc(N4CCCCC4)c3c2)ccnc1Cl
InChIKey: KCUHYCIGBCKRTB-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 379.85, ALogP 4.18, HBA 5, HBD 2, PSA 84.81, QED 0.67
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(C(N)=O)c2c(c1)c1ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc1n2CC1CC1
InChIKey: NECHYCHMXDDUGS-IYBDPMFKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent resonance energy transfer binding assay (1), that measures the binding of a fluorescently labeled probe molecule to the bromodomain protein. The bromodomain protein, fluorescent probe molecule (either a biotinylated histone peptide or a fluorescently labeled small molecule), and dose-responsed test compound are incubated together to reach thermodynamic equilibrium. In the absence of a test compound, the bromodomain and small molecule are bound, resulting in a high fluorescent signal. In the presence of a sufficient concentration of inhibitor, this intercation is disrupted resulting in a loss of fluorescent resonance energy transfer.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 499.62, ALogP 4.56, HBA 5, HBD 2, PSA 106.24, QED 0.42
Compound (SMILES): CNC(=O)c1c(-c2ccc3[nH]ccc3c2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: SHCHRPWMUVPTLX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.49, ALogP 3.87, HBA 5, HBD 3, PSA 90.73, QED 0.46
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC3(CO)CC3)nc2N2CCC3(CC2)CC3)c1
InChIKey: PIJORTIERVCWJD-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 527.69, ALogP 3.73, HBA 7, HBD 4, PSA 123.66, QED 0.41
Compound (SMILES): O=C(NCc1ccc2nc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: DJSCPKOKUJKBJW-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 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 416.49, ALogP 2.39, HBA 6, HBD 3, PSA 104.18, QED 0.43
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(C3CC3)cc2=O)C(C)(C)C1
InChIKey: LIFOXZNWDAGECW-ACSYHNTCSA-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 499.7, ALogP 4.02, HBA 5, HBD 1, PSA 82.85, QED 0.61
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3cccnc3c2)c1
InChIKey: OMCUOURTCMQJTF-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 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): CNc1ccc2cnc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2n1
InChIKey: WDLVCCRUYFRJLR-OXQGGJHDSA-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 503.32, ALogP 0.85, HBA 12, HBD 4, PSA 166.35, QED 0.31
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc6cccnc56)CC4)ccc3C2=O)C(=O)N1
InChIKey: XOXXGODMPYXAPC-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.56, ALogP 3.38, HBA 5, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): CCCOCC1CCCN(c2ccnc3c2C(N)=C(C(N)=O)C3)C1
InChIKey: WCCCOLVVFHHPPW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HEK293 cells measured by NanoBRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 330.43, ALogP 1.44, HBA 5, HBD 2, PSA 94.47, QED 0.77
Compound (SMILES): C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC(C)(F)C1
InChIKey: RRARAFFPHWNLBX-KRWDZBQOSA-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 543.57, ALogP 4.61, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): CCCOc1cccc(-c2c(F)c(F)c(NC(=O)c3c(O)nn4ccccc34)c(F)c2F)c1
InChIKey: DKJFAVPFVZTZGV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate preincubated for 5 mins followed by substrate addition by DCIP assay
Measurement: IC50 = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 459.4, ALogP 5.3, HBA 5, HBD 2, PSA 75.86, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(CO)CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: NSZFTOMBISLBKH-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 589.71, ALogP 4.52, HBA 7, HBD 3, PSA 114.87, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(C3(C)COC3)cc2N2CCC3(CC2)CC3)c1
InChIKey: DVEZISJVYORTNT-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.69, ALogP 4.68, HBA 5, HBD 2, PSA 87.74, QED 0.59
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](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DPPBMHXXQRAKPB-RVMKJBODSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1863.22
Compound (SMILES): CCN1CCC(CNC(=O)c2cc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)nc3[nH]ncc23)C1
InChIKey: CYRGTVQWOVBNGK-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 < 1 nM (pChEMBL 9)
Descriptors: MW 573.51, ALogP 4.8, HBA 6, HBD 3, PSA 120.08, QED 0.28
Compound (SMILES): CC1=C(C(=O)NCc2cccc(C(=O)O)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: HWDODKKHSWGGIA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 515.96, ALogP 4.88, HBA 7, HBD 4, PSA 128.85, QED 0.29
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3C[C@H]4C[C@H]4C3)nc2N2CCC3(CC2)CC3)c1
InChIKey: ZWFFNKZRDMEPMA-BGYRXZFFSA-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 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 523.7, ALogP 4.25, HBA 6, HBD 2, PSA 94.64, QED 0.59
Compound (SMILES): COc1c(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)cccc1C(F)(F)F
InChIKey: DTZRJIJDSLJECD-LBPRGKRZSA-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.46, ALogP 4.95, HBA 6, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): CC(C)OC1CN(C(=O)N[C@@H]2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
InChIKey: HYNHKNQQFCVJGQ-XMMPIXPASA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 475.6, ALogP 4.21, HBA 7, HBD 2, PSA 97.2, QED 0.52
Compound (SMILES): c1ccc(C[C@H]2CN[C@@H](Cc3ccc(OCCCN4CCCCC4)cc3)CN2)cc1
InChIKey: ZMNSYMPTZMDKHS-DQEYMECFSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 407.6, ALogP 3.66, HBA 4, HBD 2, PSA 36.53, QED 0.62
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3ccc4nonc4c3)c2)cccc1-c1ccccc1
InChIKey: OCHFWNMHEYLRIB-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 539.59, ALogP 4.89, HBA 8, HBD 3, PSA 126.94, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DHTFKWGWZOSSLT-FTJBHMTQSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 526.64, ALogP 2.08, HBA 4, HBD 6, PSA 163.19, QED 0.09
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2C(=O)O)cc1
InChIKey: WJIGDVAAXLTOOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 421.46, ALogP 6.56, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): O=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3cc(Cl)ccc23)C1
InChIKey: DXFYVWCDQLFLFR-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 448.74, ALogP 4.72, HBA 3, HBD 2, PSA 68.69, QED 0.6
Compound (SMILES): CCCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: ZLJMFYWHEGUBNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 372.51, ALogP 5.28, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)c1
InChIKey: AECBYJXTYNGOCS-RCZVLFRGSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 588.03, ALogP 5, HBA 5, HBD 3, PSA 103.43, QED 0.34
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GYZYRFUWOYTGJA-IXKZDAGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1152.32
Compound (SMILES): CCOc1nc(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3F)cc2)nc2[nH]nc(C)c12
InChIKey: QJBPFXJMLANDAO-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 461.91, ALogP 4.32, HBA 6, HBD 2, PSA 109.86, QED 0.44
Compound (SMILES): Nc1cc(C2CC2)nc2cc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)ccc12
InChIKey: KSQRQFILPJBFOD-RKCFAAOBSA-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 529.37, ALogP 3.46, HBA 9, HBD 3, PSA 134.33, QED 0.36
Compound (SMILES): COC(=O)[C@H](CO)n1nncc1COc1ccc2ccccc2c1-c1c(OCc2cnnn2[C@@H](CO)C(=O)OC)ccc2ccccc12
InChIKey: WGCTWSQZCNOOPY-NSOVKSMOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 652.66, ALogP 3.41, HBA 14, HBD 2, PSA 172.94, QED 0.17
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)NCC(C)(C)O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: IKZMXAJPCCRCLB-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 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 592.71, ALogP 3.7, HBA 8, HBD 3, PSA 127.76, QED 0.42
Compound (SMILES): NC(=O)c1cc(C#CC2CCCCC2)ccc1N[C@H]1CC[C@H](O)CC1
InChIKey: URKRFARZBBXIFH-IYARVYRRSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.47, ALogP 3.43, HBA 3, HBD 3, PSA 75.35, QED 0.74
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)cc3OC)nc12
InChIKey: PZXBEWBAMVPXJT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.52, ALogP 3.48, HBA 7, HBD 2, PSA 89.19, QED 0.54
Compound (SMILES): CN1CC2=C(C1)CN(c1cccc(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)c1)C2
InChIKey: WQOZRGIDUKNVLR-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 = 1 nM (pChEMBL 9)
Descriptors: MW 564.66, ALogP 1.4, HBA 8, HBD 1, PSA 102.86, QED 0.54
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1COC2
InChIKey: WNDSAXZYBPYVKJ-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 559.69, ALogP 4.93, HBA 9, HBD 1, PSA 117.44, QED 0.38
Compound (SMILES): O=c1cc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: HWPIIOMAQPXXPM-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 312.37, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)CF)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: OJRKOXLKYUXJLI-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 517.63, ALogP 3.61, HBA 7, HBD 2, PSA 103.87, QED 0.58
Compound (SMILES): O=C(NCC1(O)COC1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: YKXISBSWSVPBTM-HDJSIYSDSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 430.43, ALogP 3.62, HBA 3, HBD 3, PSA 74.35, QED 0.58
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCc6cccnc6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: ZSOHJOKZYZCEIZ-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 574.61, ALogP 4.46, HBA 7, HBD 0, PSA 76.38, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cnccn1)c1ccccc1)C(=O)C(F)(F)F
InChIKey: DLCZWOIYJCECCF-PMVMPFDFSA-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 624.45, ALogP 4.25, HBA 6, HBD 3, PSA 130.15, QED 0.29
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3ccccc3C#N)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: VWWUHZLBBUUNMH-RUZDIDTESA-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 531.66, ALogP 5.6, HBA 5, HBD 1, PSA 86.33, QED 0.34
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIKey: WFINBOKPKYVHJN-VBIMAARKSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 953.2, ALogP 8.33, HBA 11, HBD 3, PSA 179.04, QED 0.05
Compound (SMILES): Cc1ccc(/N=N\c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)c(Cl)c2)cc1
InChIKey: OAJFKSYANAAIQN-DQSJHHFOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 452.94, ALogP 6.93, HBA 5, HBD 1, PSA 80.48, QED 0.36