lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(O[C@@H]2CCc3c(-c4ccccc4)cccc32)ccc1CNCCNC(C)=O
InChIKey: ZCCYVVYGHQGMJK-XMMPIXPASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.54, ALogP 4.05, HBA 5, HBD 2, PSA 72.48, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(C(=O)Nc4ccccn4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: UERIZDGFMGFRRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 507.56, ALogP 3.38, HBA 8, HBD 3, PSA 131.5, QED 0.35
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: 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 incubated for 30 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): Cc1c(N2CCc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3C2)cnc2c1NCCO2
InChIKey: GBNSGUREQLETAO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells preincubated for 15 mins followed by MBP and ATP addition measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 472.6, ALogP 3.04, HBA 9, HBD 2, PSA 81.68, QED 0.6
Compound (SMILES): CC(C)(O)c1ccoc1S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: XFHPRUYSLCFZHW-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 THP-1 cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(-n3cnc4ccc(-c5ccc(NC(=O)NCCN(C)C)cc5)cc43)cc2)cc1
InChIKey: VXJAIWGYVIEVPV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 505.62, ALogP 6.05, HBA 5, HBD 2, PSA 71.42, QED 0.27
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 X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-EDANS as fluorogenic substrate incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
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: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to human wildtype full length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system assessed as dissociation constant by kinome scan kd select based qPCR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
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: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 1469 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1527.91
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(C#N)nc2)s1
InChIKey: BRQFGNUUDMAQDT-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.38, ALogP 2.44, HBA 8, HBD 1, PSA 113.68, QED 0.77
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CC3)nc21
InChIKey: KWKUQIGZCGTGDS-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 378.36, ALogP 2.42, HBA 8, HBD 3, PSA 106.57, QED 0.63
Compound (SMILES): COc1ccc(Oc2cn[nH]c2)nc1-c1cccc(F)c1
InChIKey: GRDSXNYSLVVYQM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 285.28, ALogP 3.41, HBA 4, HBD 1, PSA 60.03, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CNC5CCN(C)CC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: FHNKQPBVTRYIOB-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 575.72, ALogP 3.97, HBA 11, HBD 2, PSA 124.78, QED 0.39
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Oc2c(O)cccc21
InChIKey: YYGLODWQUMPWFP-MLPAPPSSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): C#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
InChIKey: RCBGQRVTFGJKDF-FCEWJHQRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 438.53, ALogP 1.97, HBA 4, HBD 4, PSA 112.32, QED 0.45
Compound (SMILES): CCCCN1CCC(CNC(=O)c2ccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)cc2)CC1
InChIKey: JUCKNHYCJOYCAY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 632.88, ALogP 5.78, HBA 8, HBD 2, PSA 99.69, QED 0.2
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)Nc2ccccc2N)nc1)c1ccccc1
InChIKey: NNRSLYWHUKPYNM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 388.47, ALogP 4.29, HBA 4, HBD 3, PSA 97.11, QED 0.55
Compound (SMILES): CO[C@H]1CC[C@H](CN2CCC(c3ccc4c(c3Cl)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIKey: JOMNZMVEISIJKL-MYKGNVCDSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.03, ALogP 3.49, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Cl)cc4Br)o3)[C@H]2SC1
InChIKey: ACTGYOIGXXQQEG-OXQOHEQNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.79, ALogP 3.81, HBA 6, HBD 2, PSA 109.08, QED 0.52
Compound (SMILES): Cn1nc(N2CCC(=O)NC2=O)c2ccc(N)cc21
InChIKey: WUIVJXLPFFXGRW-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.27, ALogP 0.6, HBA 5, HBD 2, PSA 93.25, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@@H](F)[C@@H]4C)nc3n2)c(F)c1
InChIKey: QGLASUPPXIZUJL-IINYFYTJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (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 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 448.46, ALogP 2, HBA 7, HBD 2, PSA 117.18, QED 0.61
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4c(=O)o3)c2)cc1
InChIKey: VXIYSDJGXPDMGZ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.41, ALogP 4.51, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): CNc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: DHICLAZXDLRRFW-SOIKWTOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of R-PIA from human A1AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 468.54, ALogP 2.46, HBA 11, HBD 5, PSA 141.49, QED 0.27
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2c([nH]c3ccccc32)c(C(=O)c2ccc(Br)cc2)n1
InChIKey: DLOFNWDJTXTZPF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293 cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 537.42, ALogP 6.16, HBA 3, HBD 3, PSA 90.64, QED 0.22
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CCC(=O)C[C@@H]12.[Na+]
InChIKey: IANMEFOSTJUYER-HUWNRTSNSA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at glutathione transferase-tagged human FXR ligand binding domain assessed as biotinylated Src1 peptide recruitment incubated for 30 mins by AlphaScreen assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.67, ALogP 4.67, HBA 5, HBD 2, PSA 100.9, QED 0.55
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(C)C
InChIKey: XDGWXTZHZSHZBC-QPSCCSFWSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.48, ALogP 0.03, HBA 6, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@@H](O)CN2CCc3cccc(C(=O)O)c32)c1
InChIKey: PKASBNFVFWUNOA-RPBOFIJWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 458.56, ALogP 4.66, HBA 5, HBD 3, PSA 96.02, QED 0.5
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(OC(=O)N1CCNCC1)(C3)C2)N1Cc2ccccc2C1
InChIKey: BKJIFRWLCXKWRT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 438.57, ALogP 2.25, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](OC(=O)Cn5ncn(-c6ccc(F)cc6)c5=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey: TYPLITLLZBGXGF-UAXPXNTJSA-N
Target: Insulin-like growth factor 2 mRNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZI8
Assay: Binding affinity to His-tagged recombinant IGF2BP1 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 777.89, ALogP 4.24, HBA 13, HBD 2, PSA 184.09, QED 0.21
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CCN(c4cccc(OCc5ccc(Cl)c6cc(F)oc56)n4)C=N3)n(C[C@@H]3CCO3)c2c1
InChIKey: VVCQFMGZKSIXSW-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 623.02, ALogP 5.44, HBA 10, HBD 1, PSA 118.45, QED 0.23
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCCCCC)c3CN1CC2
InChIKey: ISHULLMLYOWDJR-VWLOTQADSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 467.65, ALogP 6.67, HBA 5, HBD 2, PSA 62.16, QED 0.34
Compound (SMILES): O=c1[nH]c2c3c(sc2c(=O)n1O)CCCC3
InChIKey: APAFDQYWRNHYQA-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 238.27, ALogP 0.87, HBA 5, HBD 2, PSA 75.09, QED 0.67
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3Br)c[nH]c12
InChIKey: DSBDPHYTMGFAPN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.19, ALogP 3.16, HBA 3, HBD 2, PSA 61.54, QED 0.76
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)c(C)cc1NC(=O)c1ccccc1C
InChIKey: ZEITUEUSXWSLTN-LJQANCHMSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.61, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): C=CC(C)(C)C(OCCCO)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: CFLDLGBQEBMXKP-HOFJZWJUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.46, ALogP 3.28, HBA 8, HBD 3, PSA 113.1, QED 0.25
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Br)c2)c1
InChIKey: JGJNFFIWMLTLRX-DMHOEKEMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 536.47, ALogP 5.52, HBA 4, HBD 3, PSA 83.36, QED 0.29
Compound (SMILES): CC(=O)Nc1cc2c(cn1)c(-c1ccn(C)n1)nn2-c1ccnc(C(C)(F)F)n1
InChIKey: MLFUJTLEWKRYFM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 JH2 domain (575 to 876 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 398.38, ALogP 2.68, HBA 8, HBD 1, PSA 103.41, QED 0.57
Compound (SMILES): C/C(=C\c1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)O
InChIKey: OYWOTPQUBJKMEN-OUKQBFOZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at full length human RXR alpha expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 305.33, ALogP 4.5, HBA 3, HBD 1, PSA 63.33, QED 0.72
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=N[C@H]2CC(=O)Nc1ccc(CC(=O)NO)cc1
InChIKey: HUQPVHRSSBINPU-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 549.42, ALogP 4.85, HBA 7, HBD 3, PSA 121.5, QED 0.23
Compound (SMILES): O=S(=O)(c1ccc(Nc2cc(Cl)nc3c2ncn3C2CCCCC2)cc1)N1CCCC1
InChIKey: SJEJMZXNEVFBLB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD 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 = 2453 nM (pChEMBL 5.610000133514404)
Descriptors: MW 460, ALogP 5.12, HBA 6, HBD 1, PSA 80.12, QED 0.54
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnc(C(F)(F)F)o4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: RLGCUDWBTIELMM-GOSISDBHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 525.49, ALogP 4.41, HBA 9, HBD 4, PSA 138.09, QED 0.28
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3ccc(Cl)cc3)CC2)cc1
InChIKey: IELKIDMEJICGCF-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 386.97, ALogP 5.48, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): Cc1[nH]c(=O)ccc1N1CN(c2ccc(F)c(F)c2C)c2cnc(C(F)(F)F)cc2C1=O
InChIKey: IHQIUCIHAHGGQF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 ion channel expressed in HEK293 cells at -100 mV by Qpatch-voltage clamp electrophysiology assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.37, ALogP 4.44, HBA 4, HBD 1, PSA 69.3, QED 0.59
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC(c2nc(-c3ccccc3)no2)C1
InChIKey: PLOJTCFQYWDZPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.12, HBA 4, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: PMMLPXKXLBZRMQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 15690 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.56, ALogP 2.9, HBA 6, HBD 2, PSA 91.4, QED 0.57
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)o2)cc(C(F)(F)F)c1
InChIKey: KTWUYPNEFPLRCN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA assessed as inhibition constant
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.19, ALogP 3.54, HBA 3, HBD 1, PSA 74.23, QED 0.91
Compound (SMILES): Nc1ccc2cc(OCCCCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
InChIKey: IFTFMHTVTSIXBA-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 469.55, ALogP 4.37, HBA 9, HBD 2, PSA 126.99, QED 0.29
Compound (SMILES): Clc1ccc2c(c1)OC1(C=C2)CCNCC1
InChIKey: OSLHZPLWTXHOAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 235.71, ALogP 2.87, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(Cc3cc(C)c(O)c(C)c3)c3ccccc32)cc1
InChIKey: FBLPWEPWFONTID-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using GF-IRtide as substrate by Kinase-Glo Plus luminescence kinase assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 405.52, ALogP 5.1, HBA 4, HBD 1, PSA 59.3, QED 0.51
Compound (SMILES): C[C@@H]1C=C(c2c[nH]c3ncccc23)CNC1
InChIKey: HNDPIXZRQWKEFZ-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 213.28, ALogP 2.19, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CN1CCN(c2cccc(NC(=O)c3ccc(COCCC4CCN(c5nnc(NC(=O)Cc6ccccc6)s5)CC4)cc3)c2)CC1
InChIKey: QSHSEAAWWVWPJG-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 653.85, ALogP 5.55, HBA 9, HBD 2, PSA 102.93, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(=O)n(Cc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: HYRWJRCFBBCWRD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 426.48, ALogP 3.8, HBA 6, HBD 2, PSA 99.24, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1Cl)N2
InChIKey: HLEVRSLETWDQBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.87, ALogP 3.52, HBA 4, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCn2cc(CNC(=O)/C=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nn2)cc1Cl
InChIKey: TZLUWQFTZJNMCJ-FMIVXFBMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 649.19, ALogP 6.05, HBA 9, HBD 3, PSA 144.4, QED 0.13
Compound (SMILES): COc1cc(-c2cnc3cc(Nc4cccc(N5CCOCC5)c4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: UGMDEPACJFWQTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.58, ALogP 5.08, HBA 8, HBD 2, PSA 89.36, QED 0.3
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)c3ccc(C(=O)N4CCOc5ccc(-c6ccc(N)nc6)cc5C4)c(C)c3F)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: SBCMKKFTXRBACH-URWOFZDBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1850.25
Compound (SMILES): NC(=O)C[C@@H](C#Cc1c(F)cccc1F)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: PKOMXOZRYWHXFF-VGSWGCGISA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 549.5, ALogP 3.3, HBA 4, HBD 2, PSA 101.73, QED 0.41
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ncccn3)nn2)ccc1Cl
InChIKey: XSJRFPPGWLDKML-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 352.73, ALogP 2.92, HBA 7, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
InChIKey: PSFWIDRMFKQONF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.79, ALogP 4.63, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: CEAMZUSDLSJNCZ-QEABJNESSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 4629.38
Compound (SMILES): Nc1nn(-c2cccc(Cl)c2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: OBVOKTHKAHOXAF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 386.8, ALogP 1.55, HBA 7, HBD 4, PSA 135.16, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)ncc1C(=O)O
InChIKey: GAUOADZYGXABIU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 297.31, ALogP 2.81, HBA 5, HBD 1, PSA 96.1, QED 0.93
Compound (SMILES): C=C1CC[C@H](OC(C)=O)C(=C)CC[C@@H]2C([C@H](C/C=C(\C)COC(C)=O)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIKey: IILXTXOSLFKHNO-SJIOPMIRSA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q923J1
Assay: Inhibition of FLAG-tagged mouse TRPM7 transfected in HEK293 cells assessed as inhibition of channel-mediated Mn2+ influx incubated for ~15 mins and measured for 90 secs by Fura-2-dye based fluorescence analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.6, ALogP 4.47, HBA 9, HBD 0, PSA 114.43, QED 0.26
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc(F)c(F)c4)cccc32)c(Cl)cc1CNCCO
InChIKey: OJPNGQCKEWMLOF-QFIPXVFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 460.91, ALogP 4.84, HBA 5, HBD 2, PSA 63.61, QED 0.47
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1C3
InChIKey: NJZOOIVCYAZPFE-SZMVWBNQSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.47, ALogP 2.38, HBA 4, HBD 3, PSA 111.73, QED 0.67
Compound (SMILES): CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: BSDFGBNCRMMRDC-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 753.78, ALogP 3.22, HBA 15, HBD 5, PSA 274.43, QED 0.07
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: ASJXEBYBBRGWKT-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.34, ALogP 3.26, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1cccc(NC(=S)NC(C)c2cccc3ccccc23)n1
InChIKey: AEBXWPXHWCMNOS-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.45, ALogP 4.59, HBA 2, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: DQQYLURSYAEXGS-ARBMNXOXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 770.83, ALogP 3.37, HBA 15, HBD 4, PSA 261.87, QED 0.09
Compound (SMILES): C[C@H]1/C(=C/C=C2C[C@@H](O)C[C@H](O)C2)CCC[C@@H]1c1ccc(O)cc1
InChIKey: WRRGFDUPABDTKE-CJUDKAAZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at Vitamin D receptor (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by TR-FRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.45, ALogP 4.05, HBA 3, HBD 3, PSA 60.69, QED 0.77
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)NCC1CC1
InChIKey: YYPDNKQTPCNWNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 514.59, ALogP 6.18, HBA 7, HBD 2, PSA 123.72, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCCOCCOCCOCCCNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RTEJTFJRWILINF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 <= 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 579.76, ALogP 2.62, HBA 7, HBD 3, PSA 146.05, QED 0.23
Compound (SMILES): c1ccc2cc(-c3nn[nH]n3)c(NCC3CCNCC3)cc2c1
InChIKey: LMIATWSHEGFRKL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM58 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG06
Assay: Displacement of Ac-DKSDLKAELERKK-C(BODIPY-FL-M)-RLAQIREEKKRKEE-NH2 peptide probe from TRIM58 (279 to 466 residue) (unknown origin) preincubated for 30 mins followed by probe addition by fluorescence polarization method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.43, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCOCC4)nc3)oc3ncnc(NC4CCCC4)c23)c1
InChIKey: IHGXAQZJQCNSGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 510.6, ALogP 5.27, HBA 8, HBD 2, PSA 105.41, QED 0.32
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(OC(F)(F)F)cc4Cl)c3Cl)CC2=O)CCO1
InChIKey: HWDKHYOFKYPMLL-QIPPXTIRSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 530.37, ALogP 6.1, HBA 4, HBD 2, PSA 74.65, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: DMIUVQFCFZSKHD-KSASGXJPSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2130.57
Compound (SMILES): Clc1ccccc1Cn1cc(Cc2c[nH]nn2)c2ccccc21
InChIKey: OHOYSGOTQXWEDQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3499.45 nM (pChEMBL 5.460000038146973)
Descriptors: MW 322.8, ALogP 4.05, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1Cl
InChIKey: MIQMMVLGAJJHMR-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 IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 568.03, ALogP 3.89, HBA 9, HBD 3, PSA 155.39, QED 0.23
Compound (SMILES): Cc1ccc(COC(=O)c2ccc(-c3cc4ncc(C(=O)c5cc([N+](=O)[O-])ccc5O)cn4n3)cc2)cc1
InChIKey: GNKXZJWPWHFZNR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 41020 nM (pChEMBL 4.389999866485596)
Descriptors: MW 508.49, ALogP 4.91, HBA 9, HBD 1, PSA 136.93, QED 0.14
Compound (SMILES): CCC(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1N1CCN(CC)CC1
InChIKey: LDXGQEIKNGFRLS-MUAVYFROSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 2758 nM (pChEMBL 5.559999942779541)
Descriptors: MW 600.77, ALogP 5.86, HBA 9, HBD 3, PSA 114.96, QED 0.25
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.[Na+]
InChIKey: ZEFFQFUSGRSRKJ-FVJIEKSSSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 474.56, ALogP 7.25, HBA 5, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(C)C(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: KMZTVKCJBGRXHN-XZWHSSHBSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-EDANS as fluorogenic substrate incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 559.71, ALogP 4.17, HBA 6, HBD 3, PSA 100.13, QED 0.42
Compound (SMILES): CN(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIKey: ZDXOPHYHWORTAV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 435.58, ALogP 5.31, HBA 5, HBD 1, PSA 56.88, QED 0.46
Compound (SMILES): CSc1ccc(Nc2ncnc3sc(-c4cnoc4)cc23)cc1
InChIKey: MXFACJCJWRYCFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.43, ALogP 4.81, HBA 7, HBD 1, PSA 63.84, QED 0.54
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccsc2)n2c(nc3cc(Br)ccc32)N1
InChIKey: MKOCZLDZBRAOMT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.34, ALogP 5.1, HBA 6, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): NCC1CCN(c2cccc(F)c2)C1
InChIKey: UBVVTRXMBZDJIL-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 380000 nM (pChEMBL 3.4200000762939453)
Descriptors: MW 194.25, ALogP 1.61, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3oc(=O)[nH]c23)CC1
InChIKey: KUDHOHRIPKYENV-AULYBMBSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.38, ALogP 1.99, HBA 6, HBD 2, PSA 102.15, QED 0.74
Compound (SMILES): Cc1cc(-c2nc3cc(O)c(O)c(O)c3c(=O)[nH]2)n(C)n1
InChIKey: SMGYCIJMRCDSKN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.26, ALogP 0.75, HBA 7, HBD 4, PSA 124.26, QED 0.49
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(OC)c(C#N)c1
InChIKey: RGIUMLJFFPBJDQ-WVSUBDOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.5, ALogP -0.67, HBA 11, HBD 3, PSA 183.66, QED 0.38
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nccs1
InChIKey: ANHMCIKPOJARRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.51, ALogP 2.62, HBA 9, HBD 1, PSA 102.66, QED 0.36
Compound (SMILES): CC(C)(NC(=O)c1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1cncc(NS(=O)(=O)C2CC2)n1
InChIKey: OYFZMKDPVOJKHK-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 506.51, ALogP 3.52, HBA 7, HBD 2, PSA 126.83, QED 0.5