lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ccncn3)cc2)CC1
InChIKey: QGGLESNNYLSYEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 23.03 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.47, ALogP 1.94, HBA 7, HBD 3, PSA 102.07, QED 0.59
Compound (SMILES): O=C(CCCc1ccccc1)N1CCC(n2c(=O)n(CCCCc3ccccc3)c3ccccc32)CC1
InChIKey: GLVAZBLDEWPYAU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 T-type Ca2+ channel expressed in HEK293 cells assessed as effect on T-currents in response to -20 mV test pulse at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 495.67, ALogP 6.01, HBA 4, HBD 0, PSA 47.24, QED 0.25
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCC)c3CN1CC2
InChIKey: BFYNQIVBIQGLJA-QFIPXVFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 425.57, ALogP 5.5, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): O=C(CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)nn1)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CNC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]2O)nn1)O[C@@H]7CNC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]2O)nn1)O[C@@H]6CNC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]2O)nn1)O[C@@H]5CNC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]2O)nn1)O[C@@H]4CNC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]2O)nn1)O[C@@H]3CNC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)nn1
InChIKey: OKVZLFLAFGGPCD-DTDGVCFRSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human galectin 3 binding to human A549 cells incubated for 1 hr
Measurement: EC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 5184.99
Compound (SMILES): Cn1ncc2c(NCC3CC(F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: WCNPVWMRXYEBGC-PXCJXSSVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.45, ALogP 2.64, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): O=C1Nc2ccc(NCc3ccc(F)cc3F)cc2/C1=C/c1ccc[nH]1
InChIKey: DUBCUTASNVXHGL-YVLHZVERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 351.36, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2c(C)nn(C)c2C)c(F)c(-c2ccnc3nc[nH]c23)c1
InChIKey: OIGZERUJQVCATD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.49, ALogP 3.54, HBA 6, HBD 2, PSA 105.56, QED 0.51
Compound (SMILES): CCC(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: VHDBSSNGWNOZBO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 476.37, ALogP 6.21, HBA 6, HBD 0, PSA 65.08, QED 0.27
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC(=O)c1ccccc1
InChIKey: WPAZRFXMISNXBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 669.09, ALogP 5.53, HBA 5, HBD 2, PSA 138.81, QED 0.2
Compound (SMILES): Cc1cnc2c(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(N[C@H]3CC[C@H](N)CC3)nn12
InChIKey: TZWPOSPOUNTEMU-UAPYVXQJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.62, ALogP 3.25, HBA 8, HBD 3, PSA 117.65, QED 0.51
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1NCc1cc2[nH]ccc2cc1Cl
InChIKey: FCVSKIJVYDAFDD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human full length Nurr1 transfected in human HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as activation of luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.3, ALogP 5.03, HBA 3, HBD 2, PSA 40.29, QED 0.61
Compound (SMILES): CN1CCC(N(CCCC#N)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: ZCFKJUKYINQBKY-UGCAPWQASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.6, ALogP 0.26, HBA 12, HBD 3, PSA 171.58, QED 0.36
Compound (SMILES): Cc1ccncc1-c1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIKey: NERZAMCFKOTSPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 396.5, ALogP 4.21, HBA 7, HBD 1, PSA 84.84, QED 0.56
Compound (SMILES): CCN1CCC(CN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2)c2ccc([As](O)O)cc2)CC1
InChIKey: LXEHZSWUYHSECE-HSZRJFAPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins in presence of beta-mercaptoethanol by Celltiter-glo luminescent analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 513.51
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)NC4CCC(C(=O)NCCO)CC4)cc1F)(C3)C2
InChIKey: MIOXLSPJMAVKFC-CNNOMXIDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 528.67, ALogP 4.09, HBA 4, HBD 5, PSA 119.56, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3COCP(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: ACUPTKYGKGZJPD-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.32, ALogP 2.05, HBA 5, HBD 4, PSA 128.3, QED 0.49
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(C)s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: XYMQVELLPKEVTF-ZLSQYAPRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 761.89, ALogP 6.99, HBA 11, HBD 1, PSA 139.29, QED 0.11
Compound (SMILES): COC(=O)C(Cc1c[nH]cn1)NC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: FCGVFJQTWYBUCE-XJDOXCRVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 552.06, ALogP 3.81, HBA 9, HBD 2, PSA 127.15, QED 0.34
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(NC(=O)c3ccc(Cl)cc3)n12
InChIKey: XGNPEMNTGYOWBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.84, ALogP 3.87, HBA 7, HBD 1, PSA 77.75, QED 0.57
Compound (SMILES): Cc1ccc(N2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: HCIXIBGWGBUVHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 371.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 464.64, ALogP 2.42, HBA 6, HBD 2, PSA 95.74, QED 0.66
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cccn2Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: PTDIKUYYVZZQMP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.77, ALogP 7.48, HBA 3, HBD 0, PSA 22.23, QED 0.28
Compound (SMILES): Cc1n[nH]cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)c(C(=O)NC(C(=O)N(C)C)c2cccc(C(F)(F)F)c2)c1
InChIKey: HDBLIQULMFJNBY-UHFFFAOYSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 574.53, ALogP 6.65, HBA 3, HBD 2, PSA 78.09, QED 0.25
Compound (SMILES): Cc1nc2nc(C)c(C[C@@H]3CCN(c4ccc(-c5ccc(CN6CCOCC6)nn5)cc4)C3)c(C)n2n1
InChIKey: JSPHUCXIVVLIOX-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 498.64, ALogP 3.41, HBA 9, HBD 0, PSA 84.57, QED 0.4
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)NC3CC3)cnn12
InChIKey: LRMLORNGXXFFSL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.44, ALogP 2.09, HBA 9, HBD 3, PSA 118.24, QED 0.43
Compound (SMILES): O=c1[nH]c(C2CCN(Cc3ccccc3)CC2)nc2ccc([N+](=O)[O-])cc12
InChIKey: QGIOXXTWYFDAQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.4, ALogP 3.21, HBA 5, HBD 1, PSA 92.13, QED 0.57
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](F)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: AUMBLLOUWYMBSQ-QCENPCRXSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PD-L1 (18 to 134 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by MST assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 643.11, ALogP 7.11, HBA 7, HBD 1, PSA 101.25, QED 0.2
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
InChIKey: RHDRZFXISWDZNM-FGQYDPOTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 944.09, ALogP 0, HBA 10, HBD 12, PSA 324.06, QED 0.04
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(NC[C@@H]4CCCN4)nc4ccccc4c32)c1
InChIKey: VXOYXYHMMMZHQB-FERBBOLQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.92, ALogP 5.06, HBA 4, HBD 2, PSA 41.88, QED 0.5
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)c2ccc(NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)CC1
InChIKey: GTNXTFXUNODRGS-XQPBXVTESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 526.7, ALogP 5.42, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)OC)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: OUEJODSMKWAJSK-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 413.4, ALogP 0.96, HBA 11, HBD 3, PSA 158.07, QED 0.53
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCC[N+](C)(C)C)cc4C3)ccc2O)cc1C.O=C([O-])C(F)(F)F
InChIKey: KYFFMKAIWPLJQC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.68, ALogP 5.79, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): O=C(O)COc1cc2c(cc1F)C1(NC(=O)NC1=O)c1cc(F)ccc1-2
InChIKey: OISDOPRQFQUOJX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 360.27, ALogP 1.49, HBA 4, HBD 3, PSA 104.73, QED 0.72
Compound (SMILES): CNC[C@@H]1C[C@H](c2ccc(OC(F)(F)F)cc2)N1Cc1ccccc1OC(F)(F)F
InChIKey: UTFZYZHNIWJQEY-DOTOQJQBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.38, ALogP 5.02, HBA 4, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): COCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2c(Cl)cccc21
InChIKey: LTBGTIMITQYJCC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pore Permeation Assay: Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor. A HEK293 cell over expressing human P2X7 was harvested using HQTase reagent to detach the cells from T75 cm flask. The harvested cells are centrifuged @1200 rpm for 5 min at room temperature. The viability of cells was determined by Trypan blue dye and the cells are plated @10,000 cell/well in 50 ul volume in a 384W BD Poly lysine coated plate and incubated overnight at 37 C. After overnight incubation, the culture medium was replaced with 35 ul/well assay buffer (5 mM KCl, 0.1 mM CaCl2, 5 mM Glucose, 10 mM HEPES buffer pH7.4 containing 125 mM NaCl. The serial dilution of compounds was performed using Bravo liquid handling instrument and the compounds were added using Bravo to the cell assay plate starting at 2.5 uM with three dilutions for 10 points. The positive control inhibitor compound was added to column 23. The plate was shaken slowly on a plate shaker for 10 seconds. The cells were incubated with the compound for 20 minutes at room temperature. After the incubation period, YO PRO dye (1 uM) along with BzATP (10 uM) were added to cells at 10 ul/well. The plate was centrifuged at 1000 rpm for 5 seconds and incubated at room temperature for 30 minutes. The uptake of YO PRO dye into the cells was measured using Envision Fluorescence plate reader instrument (Perkin Elmer).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.84, ALogP 3.6, HBA 5, HBD 1, PSA 61.72, QED 0.7
Compound (SMILES): CCn1c2ccc(CC3CC3)cc2c2cc(C(=O)N[C@H](COC)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: ORHGVCVUBYEGQH-HHHXNRCGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells assessed as transcriptional activation by luciferase reporter gene assay
Measurement: EC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 518.68, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.29
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N4CCOCC4)n3)cc2)COC1
InChIKey: WBFWMOVUXZOFPL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 379.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 424.42, ALogP 3.49, HBA 7, HBD 1, PSA 68.74, QED 0.76
Compound (SMILES): CCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: FBROEXNVPDFFCE-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor assessed as inhibition constant
Measurement: Ki = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 383.49, ALogP 4.33, HBA 5, HBD 2, PSA 62.16, QED 0.73
Compound (SMILES): Cn1ncc2c(NC(C3CC3)C3CC3)nc(NCC(N)c3ccccc3)nc21
InChIKey: GQCAGQNGTGMRNF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 377.5, ALogP 3.08, HBA 7, HBD 3, PSA 93.68, QED 0.56
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)N3CCN(S(C)(=O)=O)CC3)CC2)n1
InChIKey: KOBDMZOFSXEFLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal 6xHis-tagged recombinant, full length human PI3Kbeta by ADP-Glo assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 726.86, ALogP 1.24, HBA 14, HBD 0, PSA 142.36, QED 0.31
Compound (SMILES): O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIKey: YMEFWDUFQSXCFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 536.51, ALogP 3.69, HBA 6, HBD 1, PSA 100.43, QED 0.42
Compound (SMILES): CC(=O)Nc1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: VWNRJPNXHGIHRN-CJEIKORLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 542.64, ALogP 3.19, HBA 6, HBD 5, PSA 126.92, QED 0.34
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(NC4CCS(=O)(=O)CC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: HGVSVCAZEMPVJS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 215.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 586.12, ALogP 4.21, HBA 11, HBD 4, PSA 151.74, QED 0.24
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(C)(=O)=O)CCC5)c3n2)cc1
InChIKey: GASIKXRQOWPSGS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human A549 cells in presence of etoposide by ICW assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 533.66, ALogP 3.48, HBA 7, HBD 2, PSA 112.46, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)c(F)c1
InChIKey: AVFRFERRHSJPDJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 402.43, ALogP 4.23, HBA 5, HBD 2, PSA 80.04, QED 0.39
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CN4CC5CC4CN5)cc3OC)c12
InChIKey: UVNIRWOVAHNAIB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 436.56, ALogP 2.22, HBA 9, HBD 3, PSA 106.15, QED 0.44
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(CCc2ccccc2)cc1.[I-]
InChIKey: BQOJNFFBGBVUFT-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 326.5, ALogP 4.73, HBA 1, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2C)o1
InChIKey: RSUQZSDGZIEYDY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 556.63, ALogP 4.39, HBA 10, HBD 3, PSA 155.12, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C2CC(C)(C)OC(C)(C)C2)n[nH]1
InChIKey: UKSUTRFTRYQMRC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 842.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 650.13, ALogP 7.31, HBA 9, HBD 4, PSA 134.67, QED 0.14
Compound (SMILES): COc1cc(N2CCC(N3CC(C(C)(C)O)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: QHHCYUJPZBJVBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 709.63, ALogP 5.91, HBA 11, HBD 3, PSA 128.63, QED 0.18
Compound (SMILES): Cc1cc(CN2CCN(CCNC3C=CC([N+](=O)[O-])c4nonc43)CC2)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
InChIKey: GVSKLPQCBRNLSP-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at N-terminal Nluc-tagged human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of succinate response by cAMP assay
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 651.72, ALogP 4.26, HBA 10, HBD 3, PSA 166.97, QED 0.11
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: UFKPGWMKQUSRPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant MAO-A (unknown origin) incubated for 60 mins by luminescence based flow cytometry
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 592.7, ALogP 6.09, HBA 6, HBD 1, PSA 109.19, QED 0.27
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCOCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: ZVTPKAZPJAACIP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 536.68, ALogP 4.89, HBA 9, HBD 0, PSA 96.2, QED 0.31
Compound (SMILES): CC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: FJTJLIWQEFENKJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.61, ALogP 3.57, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(N4C[C@H]5C[C@@H]4CN5)nc4ccccc4c32)c1
InChIKey: NWECAOLUFXZCIG-JAXOOIEVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 388.9, ALogP 4.44, HBA 4, HBD 1, PSA 33.09, QED 0.56
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: YUIQSHMOOUVCRD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 532.69, ALogP 5.82, HBA 8, HBD 0, PSA 86.97, QED 0.26
Compound (SMILES): Cc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: NMYFWYJLWVJPAQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): O=c1n(CCCCc2cccc(F)c2)c2ccccc2n1C1CCN(CCCCc2cccc(F)c2)CC1
InChIKey: HKFWSOWZPUPCOX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 T-type Ca2+ channel expressed in HEK293 cells assessed as effect on T-currents in response to -20 mV test pulse at -110 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 517.66, ALogP 6.76, HBA 4, HBD 0, PSA 30.17, QED 0.21
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)nc2c1
InChIKey: LAUAPNJFWPNCAE-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 444.89, ALogP 3.48, HBA 6, HBD 3, PSA 96.37, QED 0.54
Compound (SMILES): COc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: BGSFWUHHMGJEBX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): C=CCN(CCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: SVXMEHXVFJELMR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.55, ALogP 5.9, HBA 3, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): Fc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: WGGHIPHDWDVQSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 217.25, ALogP 2.08, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): CCCCc1nc2c(N)nc3sccc3c2n1Cc1ccc(CN)cc1
InChIKey: LYQNEDDKFDWRKE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.51, ALogP 4.08, HBA 6, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): COc1ccc(F)cc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: PIWRDFLWHLHZRZ-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activation of human cloned muscarinic M2 receptor expressed in CHO-K1 cells by Calcium flux assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.51, ALogP 3.04, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): Cc1cc(Nc2nc(NCC(N)CF)nc3c2cnn3C)ccc1Cl
InChIKey: UZSSZIHNQQCOAV-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 363.83, ALogP 2.78, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3cccc([N+](=O)[O-])c3)O2)nc(N2CCOCC2)n1
InChIKey: REHZEYOLYQPHLH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal GST/His-tagged human recombinant DPP-8 (1 to 898 residues) expressed in Sf9 insect cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 474.48, ALogP 2.78, HBA 11, HBD 2, PSA 153.92, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: PCTNLKHCECIXOZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.57, ALogP 3.73, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=CC[C@@]4(C)[C@H](C)Cc4cc(C(=O)O)co4)C3=CC[C@H]2C1(C)C
InChIKey: BFVIRAAXLGPRMK-DYEWXVTBSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 (unknown origin) preincubated for 30 mins followed by ATP addition measured for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 508.7, ALogP 7.61, HBA 4, HBD 1, PSA 76.74, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIKey: ODSHIRVEOVEADT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.6, ALogP 1.53, HBA 5, HBD 1, PSA 104.02, QED 0.71
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(N3CCC4(CCOCC4)C3)cc2)cc(C)n1
InChIKey: XHNXNEGZACBWIQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 9.59 nM (pChEMBL 8.020000457763672)
Descriptors: MW 402.54, ALogP 5.07, HBA 4, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): Cc1ccc(CNc2nc(NC[C@@H](N)CF)nc3c2cnn3C)cc1Cl
InChIKey: NZFUJGZQDUTNLU-LBPRGKRZSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.86, ALogP 2.65, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): O=C1Cc2ccc(-c3cccc(OC(=O)[C@H]4[C@@H](c5ccccc5)[C@H](C(=O)O)[C@@H]4c4ccccc4)c3)cc2N1
InChIKey: WCHRAUNAFWDBJD-KRCBVYEFSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.55, ALogP 5.65, HBA 4, HBD 2, PSA 92.7, QED 0.26
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](CSC2=CC(=O)c3cccc(O)c3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: NIWUSTRVMSEHNV-ASDZUOGYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 536.51, ALogP 1.47, HBA 13, HBD 1, PSA 168.8, QED 0.39
Compound (SMILES): C[n+]1cccnc1Cl
InChIKey: QZLUCAPHRNBQKI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S double mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 129.57, ALogP 0.56, HBA 1, HBD 0, PSA 16.77, QED 0.37
Compound (SMILES): Cc1nc(NC(C)CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2scc(C)c2n1
InChIKey: IZUQRCIFDMGOBG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 514.5, ALogP 4.42, HBA 7, HBD 1, PSA 78.43, QED 0.52
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1OC
InChIKey: YTIXTMYOCJLXMB-GAJHUEQPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 570.65, ALogP 5.41, HBA 9, HBD 3, PSA 134.78, QED 0.28
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)C1CC2(CCCC2)CN1C(=O)OCc1ccccc1
InChIKey: OYFTZDRWXGWCFB-NFBCFJMWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cells incubated for 3 days by flow cytometry analysis
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 441.53, ALogP 2.17, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc(CN4CCN(c5nnc(NC(=O)Cc6ccccc6)s5)CC4)cc3)cc2)CC1
InChIKey: JTJZEGJVMQRWOI-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 610.79, ALogP 4.05, HBA 9, HBD 2, PSA 96.94, QED 0.29
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BYDNTSKGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CCOC(=O)C(Cn1cccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: XAZRGZQHQTYPFP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.45, ALogP 3.04, HBA 6, HBD 1, PSA 82.45, QED 0.78
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COc1ccccc1Sc1c[nH]c2c(=O)[nH]cnc12)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WNLLYYAVRNAOLU-KXDXSHKGSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 689.73, ALogP 5.37, HBA 8, HBD 5, PSA 175.5, QED 0.07
Compound (SMILES): COc1ccccc1NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: IQMVFRJPAHOTSM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 558.06, ALogP 3.88, HBA 8, HBD 6, PSA 149.53, QED 0.13
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccc5c(c4)CN(S(C)(=O)=O)CC5)c3n2)cn1
InChIKey: YALRFWAHJUJPAN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human A549 cells in presence of etoposide by ICW assay
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 506.63, ALogP 3.13, HBA 8, HBD 0, PSA 93.45, QED 0.34
Compound (SMILES): C#CCOc1ccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: TZTXMZAJTSHRRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 498.63, ALogP 4.71, HBA 5, HBD 2, PSA 66.07, QED 0.31
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1cccc(C(=O)OC)c1
InChIKey: VOGFVOSMULGXOF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.53, ALogP 2.35, HBA 10, HBD 1, PSA 116.28, QED 0.37
Compound (SMILES): CCCCOc1nnc(CNc2ncnc3sc4c(c23)CCCC4)o1
InChIKey: PCSDDBMUJVKQDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 359.46, ALogP 3.74, HBA 8, HBD 1, PSA 85.96, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4cccnc4F)cc23)cc1
InChIKey: LMZAPPLNUHEMSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 400.46, ALogP 4.04, HBA 7, HBD 1, PSA 84.84, QED 0.52
Compound (SMILES): COc1cc(-c2cnc3cc(Nc4cn(C)cn4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: XPSCTAWDRZNUCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 468.46, ALogP 3.98, HBA 8, HBD 2, PSA 94.71, QED 0.41
Compound (SMILES): Cc1ccc(C2=C(c3cn(CCCn4ccnc4)c4cc(C)ccc34)C(=O)NC2=O)cc1
InChIKey: DNKMKNKLWSHSJH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 11880 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.5, ALogP 4.11, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: KBOCSGMLIVENJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)cc3)nc(NCC3(N)CCC3)nc21
InChIKey: QUPLGQLELFDWJI-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.41, ALogP 3, HBA 8, HBD 3, PSA 102.91, QED 0.57
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(Cc5ccccc5)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BIAXKEIJSOITHA-NBCVKUGOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.61, ALogP 0.81, HBA 11, HBD 4, PSA 156.58, QED 0.28
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCNC(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: LBDNOWPWPVBZSU-URLMMPGGSA-N
Target: Plasmepsin IV (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IM16
Assay: Inhibition of Plasmodium falciparum PMIV using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 545.68, ALogP 3.82, HBA 6, HBD 4, PSA 108.92, QED 0.38
Compound (SMILES): Cn1ncc2c(NC(C)(C)C(F)(F)F)nc(NC[C@H](N)c3cccc(Br)c3)nc21
InChIKey: OLKFDQCKLAMFHR-ZDUSSCGKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 472.31, ALogP 3.99, HBA 7, HBD 3, PSA 93.68, QED 0.5
Compound (SMILES): CCCCC(=O)NC1CCC(C(=O)Nc2nc3cc(F)c(Oc4ccc(F)c(NC(=O)Cc5cccc(C(F)(F)F)c5)c4)cc3s2)CC1
InChIKey: WRNIRDGSTKNUDF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human wildtype full length RIPK1 (M1 to K305 residues) expressed in bacterial expression system assessed as dissociation constant by kinome scan kd select based qPCR analysis
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 688.72, ALogP 8.37, HBA 6, HBD 3, PSA 109.42, QED 0.14
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: QUQRPRQIWFMPLS-UGHCNEOASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1527.91