lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nc(C(=O)O)c(C(=O)O)c2-c2ccccc2)cc1C
InChIKey: LJEDZTZEINIBSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 336.35, ALogP 3.55, HBA 4, HBD 2, PSA 92.42, QED 0.76
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCCCCn1c(=O)c(-c2cc(C(=N)N)ccc2O)nc2ccccc21
InChIKey: MJOCBYOXSDKPPM-KDURUIRLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa (unknown origin)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 461.61, ALogP 4.49, HBA 6, HBD 3, PSA 108.23, QED 0.26
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C(F)(F)F)C1=O
InChIKey: PPUARJAODGRSLP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 674.75, ALogP 5.24, HBA 8, HBD 2, PSA 103.59, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1C[C@H](n2cc(-c3cncc(C(=O)N4CCOCC4)c3)nn2)CN1
InChIKey: HVFUJLVTNVRIEV-PXNSSMCTSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 800.95 nM (pChEMBL 6.099999904632568)
Descriptors: MW 549.94, ALogP 3.03, HBA 8, HBD 2, PSA 114.27, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccco1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: WQSOJMQUQKMKRZ-SQOUVECCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 526.59, ALogP 1.47, HBA 7, HBD 4, PSA 155.84, QED 0.29
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cc(Oc2cc3nc(NC(=O)C4CC4F)sc3cc2F)ccc1F
InChIKey: RYKIXZZYWGJXLL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to recombinant human wild type partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 581.49, ALogP 6.74, HBA 6, HBD 2, PSA 89.55, QED 0.23
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C(F)F)ccc4n3)cn2)CC1
InChIKey: VLBKXXINBKRPTA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.49, ALogP 3.36, HBA 9, HBD 2, PSA 92.9, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: YRVFAUCCQHZMRS-BDEWENLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as reduction in cAMP accumulation incubated for 2 hrs under dark condition by LANCE cAMP assay
Measurement: EC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 3281.68
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)c1
InChIKey: HUFMEHAQXLWBMX-MUIFIZLQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.84, ALogP 1.9, HBA 8, HBD 3, PSA 114.83, QED 0.61
Compound (SMILES): Cc1c(CCSCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: ZIMMWAFZQUYXRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production and measured after 24 hrs by enzyme immuno-assay (EIA)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.57, ALogP 4.48, HBA 7, HBD 0, PSA 91.44, QED 0.24
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C(F)(F)F)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: YXJORAFRRFTOMV-QZTJIDSGSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 524.98, ALogP 3.55, HBA 6, HBD 2, PSA 90.46, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CCc3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: JJZREKHKPWPSJH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 379.5, ALogP 3.19, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(F)F)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1
InChIKey: PYINNISTIKTCGH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 567.61, ALogP 6.38, HBA 7, HBD 0, PSA 94.24, QED 0.3
Compound (SMILES): C[C@H](CC[C@@](C)(O)C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FEGRCLVMYKTTDC-TUNIIZQNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccccc3)cc2)S1
InChIKey: XZGDQEORMIPPRP-ZVHZXABRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.54, ALogP 4.91, HBA 6, HBD 1, PSA 88.07, QED 0.49
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(Cl)ccc2C1O
InChIKey: KMCKVWGKONABQA-VQHVLOKHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 252.7, ALogP 2.72, HBA 2, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2cc(Cl)cc(Cl)c2)N1
InChIKey: HWDYWVRNXBUCEH-HOCLYGCPSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Agonist activity at human TRPM4 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit by measuring membrane potential by FLIPR assay
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.65, ALogP 4.24, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1
InChIKey: HNJJARDABGKWSO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 349.84, ALogP 4.67, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ncccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: RVHUGWYTNUUGPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 489.54, ALogP 5.16, HBA 7, HBD 4, PSA 134.92, QED 0.24
Compound (SMILES): O=C1OC(c2ccccn2)(c2ccccn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: ROAHVXYYLCNTEY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 410.88, ALogP 4.88, HBA 6, HBD 1, PSA 72.31, QED 0.62
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC3COC3)c21
InChIKey: CYHVBQMAILUMJB-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as ISG activation incubated for 24 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 754.83, ALogP 3.23, HBA 15, HBD 4, PSA 234.12, QED 0.12
Compound (SMILES): Nc1nc(NCCCCN2CCN(c3ccccc3)CC2)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: ZIFFFWPXBIDEFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 485.64, ALogP 3.6, HBA 8, HBD 4, PSA 111.02, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: YNNSKVJGGYSCCZ-JTZHVSCKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRas G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1936.31
Compound (SMILES): COc1cc2nc(N(C)CCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: CCGAMTOZPBKKHP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 492.67, ALogP 4.11, HBA 8, HBD 1, PSA 65.99, QED 0.43
Compound (SMILES): CC(C)NC(=O)c1nc(-c2ccc(CN(C)C)cc2)cnc1N
InChIKey: AUCLKLPCRFKTBY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 313.41, ALogP 1.93, HBA 5, HBD 2, PSA 84.14, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1F)C(=O)c1ccccc1F
InChIKey: RNFHRPRUPRPMND-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.43, ALogP 2.64, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cn2)cc1
InChIKey: MTHCZEZJOIARBI-NDEPHWFRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human11beta-HSD1 in human PBMC cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.53, ALogP 3.44, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): NCC1CN(c2c(-c3cccc(F)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIKey: MYHJKTDZAPCJBO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 409.42, ALogP 4.1, HBA 4, HBD 2, PSA 70.83, QED 0.53
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cc(Oc2cc3nc(NC(=O)C4CC4)sc3cc2F)ccc1F
InChIKey: LZTBBNONIGEIKH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to recombinant human wild type partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 563.5, ALogP 6.8, HBA 6, HBD 2, PSA 89.55, QED 0.23
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(N(C)C3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: LTIMUTHHZPKOSE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 492.67, ALogP 4.11, HBA 8, HBD 1, PSA 65.99, QED 0.4
Compound (SMILES): Nc1ncc(-c2cnn(C3CCCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: RZYYJEYQNNJBMD-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 379.51, ALogP 3.97, HBA 5, HBD 1, PSA 77.04, QED 0.88
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C34CC5CC(CC(C5)C3)C4)nc3ccccc32)cc1
InChIKey: XDEYNJDHNDMHTI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 639.86, ALogP 8.39, HBA 6, HBD 1, PSA 90.29, QED 0.17
Compound (SMILES): COc1cc2nc(NCCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: NNYGHETYMLXJTD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 492.67, ALogP 4.48, HBA 8, HBD 2, PSA 74.78, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2cccc(C(F)(F)F)c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: AZQWPLHVNKYOAS-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 489.52, ALogP 5.62, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1[C@@H]2CC[C@H]1CN(c1ncnc3c1[C@H](C)OC(=O)N3)C2)c1ccc(Cl)cc1
InChIKey: RFIULMNQQUABKQ-KCUHQSDYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 499.02, ALogP 3.71, HBA 7, HBD 2, PSA 99.69, QED 0.63
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3cnc(N)c(C(=O)N[C@H]4CC[C@H](O)CC4)n3)cc2)CC1
InChIKey: CNXUJZYTJDUDTP-MEMLXQNLSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.6, ALogP 2.29, HBA 7, HBD 3, PSA 107.61, QED 0.62
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)nc3[nH]ccc23)CC1
InChIKey: DIXONEWFVDHKPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type EGFR (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 132.65 nM (pChEMBL 6.880000114440918)
Descriptors: MW 519.61, ALogP 2.93, HBA 8, HBD 2, PSA 115.92, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2c1C#N
InChIKey: SVFYSGJIFMZBRW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 533.42, ALogP 7.27, HBA 6, HBD 2, PSA 96.27, QED 0.24
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCN(C)CCO
InChIKey: GRWAJSJPXWWVLF-SWUCNREESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 519.64, ALogP -0.1, HBA 8, HBD 6, PSA 170.01, QED 0.18
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIKey: UAZQKBXLYFSZPW-NOYKIMNZSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to human galectin-4C using 2-(fluorescein-5/6-yl-carbonylamino)-ethyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1-3)-[alpha-L-fucopyranosyl-(1-2)]-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranoside as fluorescent probe by fluorescence polarization analysis
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 479.41, ALogP 1.52, HBA 10, HBD 2, PSA 154.66, QED 0.34
Compound (SMILES): O=C(Nc1ccc(CCN2CCOCC2)cc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: XFURMSAITSZFAY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 0.01 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 83680 nM (pChEMBL 4.079999923706055)
Descriptors: MW 488.98, ALogP 4.17, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-IBHPWDLASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from KOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: CXANDIUMTJKCEI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr in the presence of deoxy-oligonucleotide by ELISA analysis relative to control
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 622.63, ALogP 5.03, HBA 5, HBD 3, PSA 127.5, QED 0.24
Compound (SMILES): CC1(C)NC(=O)N(CCOc2ccc3c(c2)C(C)(C)c2oc4cc(C#Cc5cc(OCC6CC6)ccn5)ccc4c2C3=O)C1=O
InChIKey: GPVOGAITWLZNLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 603.68, ALogP 5.6, HBA 7, HBD 1, PSA 110.97, QED 0.22
Compound (SMILES): CCC(=O)Nc1cc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: FGAGTVKUPJXOMV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Binding affinity to human GLP (982 to 1266 residues) assessed as dissociation constant measured after 1 hr by isothermal titration calorimetry method
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.68, ALogP 4.74, HBA 7, HBD 2, PSA 78.96, QED 0.43
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccnc4)c(C)c3c2)CC1
InChIKey: AILWZTCYOJLQDP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 348.49, ALogP 3.94, HBA 3, HBD 2, PSA 43.95, QED 0.73
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): O=C(CNc1cccc(Cl)c1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: BZYFQQWTSJMREK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 12790 nM (pChEMBL 4.889999866485596)
Descriptors: MW 580.95, ALogP 7.14, HBA 8, HBD 3, PSA 114.2, QED 0.17
Compound (SMILES): CCn1cc(-c2cc(Oc3ccc(-c4cnc(NC(C)C)[nH]c4=O)nc3C)ccn2)cn1
InChIKey: UECQTNRFEUFIHT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 431.5, ALogP 4.03, HBA 8, HBD 2, PSA 110.61, QED 0.45
Compound (SMILES): Cc1cccc([C@@H]2NC(=O)[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](c3ccccc3)NC2=O)c1
InChIKey: OFHZLZLDHCCQNJ-LNAXGRFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of Wistar rat brain membrane DOP
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 713.84, ALogP 1.05, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: MTIVHEGAZSBQQQ-QFBILLFUSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.01, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc(N5CCOCC5)nc4)cc3c2n1-c1ccc(F)cc1
InChIKey: XYVINBBELWEZDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 462.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 440.48, ALogP 4.31, HBA 7, HBD 0, PSA 68.96, QED 0.42
Compound (SMILES): COc1cc2c(NCCNc3cccc4ccccc34)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
InChIKey: HKMGDAFUDDXYEO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 550.71, ALogP 6.26, HBA 8, HBD 3, PSA 83.57, QED 0.14
Compound (SMILES): CC1(C)c2cc(N3CCNC(=O)C3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: GFBBWKXKGHYAHY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 531.61, ALogP 4.82, HBA 6, HBD 1, PSA 84.67, QED 0.38
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: KMTQIUYZKFIUIV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 13070 nM (pChEMBL 4.880000114440918)
Descriptors: MW 513.57, ALogP 4.07, HBA 9, HBD 3, PSA 136.08, QED 0.14
Compound (SMILES): COc1cc2c(N3CCCC3)ccnc2cc1OCCCN1CCCC1
InChIKey: HBNDMCFHWUOREA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 1952.6 nM (pChEMBL 5.710000038146973)
Descriptors: MW 355.48, ALogP 3.71, HBA 5, HBD 0, PSA 37.83, QED 0.71
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2OCCN(C)C)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: UUTNFGWSYUQRQW-UYHPJTEGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate pretreated with NADPH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 801.85, ALogP 6.06, HBA 10, HBD 1, PSA 107.91, QED 0.19
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1cccc(F)c1
InChIKey: SIELUZOJBTTXGH-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.29, ALogP 2.76, HBA 3, HBD 2, PSA 53.49, QED 0.83
Compound (SMILES): CC(C)c1cnc(N2CCCC2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: LXLNCRKEDUWBJS-NLFFAJNJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.58, ALogP 4.19, HBA 8, HBD 2, PSA 90.3, QED 0.58
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1cccc(F)c1)CCC2
InChIKey: VPHHICAZTSKBJV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 629.75, ALogP 6.08, HBA 5, HBD 1, PSA 96.02, QED 0.24
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccn3)nc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: WQTLRHZZRMRHMI-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at dopamine D3 receptor (unknown origin)
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 477.68, ALogP 3.57, HBA 8, HBD 1, PSA 74.41, QED 0.53
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CCS(C)(=O)=O)C2=O
InChIKey: ZPEQTWCNLPUENN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.5, ALogP 2.81, HBA 7, HBD 0, PSA 102.6, QED 0.54
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl
InChIKey: FCLOIQHNUARDSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 = 2609 nM (pChEMBL 5.579999923706055)
Descriptors: MW 437.94, ALogP 3.39, HBA 7, HBD 4, PSA 94.21, QED 0.47
Compound (SMILES): Nc1n[nH]c2nc(-c3ccccc3)cc(-c3ccccc3)c12
InChIKey: NGNHXYCLUMQSKR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human recombinant full length GST-tagged MNK2 expressed in insect cells using S6 peptide as substrate in presence of [gamma-33P]-ATP incubated for 60 mins by by radiometric scintillation counting method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccccc2O)CC(O)=C1Sc1ccccc1Cl
InChIKey: ARSBHTFMIZULEW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 424.91, ALogP 5.8, HBA 5, HBD 2, PSA 66.76, QED 0.52
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccc(C(F)(F)F)cc32)cc1
InChIKey: SDXHHGXXWKNKOD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.47, ALogP 5.78, HBA 3, HBD 2, PSA 44.37, QED 0.5
Compound (SMILES): COc1ccc(C#N)c(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c1
InChIKey: JCKGQIGGDMBIJK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 341.37, ALogP 4.25, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N2CCC(N3CC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1
InChIKey: UCTKXNQZFUSLQQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 483.57, ALogP 3.17, HBA 4, HBD 2, PSA 89.95, QED 0.32
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2F)c1
InChIKey: XBOCJJKBIHPDJL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.51, ALogP 3.52, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(c5ccccc5Cl)CC4)cc1c23
InChIKey: DRXSMCHDVCNGCJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 12720 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.03, ALogP 6.08, HBA 5, HBD 0, PSA 45.67, QED 0.25
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(Cl)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: CUQHHZLDQFEPBI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 534.84, ALogP 7.41, HBA 4, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)c(Cl)c2)o1
InChIKey: FNMHDFLXMHWFAX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.87, ALogP 3.77, HBA 5, HBD 1, PSA 102.84, QED 0.68
Compound (SMILES): C=CC(=O)N[C@H]1CCOC[C@H]1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: WXBJBEZSKZQYJD-ZUSMLRIVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.36, ALogP 4.28, HBA 6, HBD 3, PSA 101.16, QED 0.44
Compound (SMILES): Cc1nc(-c2cnc(N3CCCCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: UHWRZSFKINYFKS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 443.51, ALogP 3.72, HBA 8, HBD 1, PSA 101.82, QED 0.5
Compound (SMILES): CN(C)C1CCC(CCN(CCCc2c[nH]c3ccccc23)CCC2CCCCCC2)CC1
InChIKey: SDHJEPJJARZDKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 451.74, ALogP 7.27, HBA 2, HBD 1, PSA 22.27, QED 0.36
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(C)cn2)C[C@@H]1C
InChIKey: NNJBTSIDNJHHQH-BLLLJJGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.41, ALogP 2.79, HBA 4, HBD 2, PSA 88.32, QED 0.9
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(Cc2cccnc2)C1
InChIKey: AACZENBYYTUWJZ-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as inhibition of relaxin-3 stimulated ERK1/2 phosphorylation preincubated for 15 mins followed by relaxin-3 addition for 5 mins
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 473.92, ALogP 4.44, HBA 6, HBD 1, PSA 101.22, QED 0.44
Compound (SMILES): N.O=C(O)c1cc(-c2ccc(CNCc3ccccc3)o2)ccc1O
InChIKey: BOKDBZPQLCUKAX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant LDHB using pyruvate as substrate preincubated for 10 mins followed by substrate addition and measured every 60 sec for 10 mins in the presence of NADH by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 323.35, ALogP 3.64, HBA 4, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3)n2)ccc1O
InChIKey: WJZQXHVGEHXCJZ-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 485.5, ALogP 5.55, HBA 8, HBD 2, PSA 119.88, QED 0.25
Compound (SMILES): O=C(O)c1ccc2noc(-c3cccc(NC(=O)C4CC4)c3)c2c1
InChIKey: KNIAXVGIVSFMPE-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 322.32, ALogP 3.54, HBA 4, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): O=C(Nc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)c1ccc(-c2ccccc2)cc1
InChIKey: GPXQUPCJIJBXHJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING in MEF assessed as inhibition of cGAMP-induced Ifnb mRNA expression measured after 6 hrs by quantitative PCR analysis
Measurement: IC50 = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 462.5, ALogP 5.25, HBA 4, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): CN1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2C1
InChIKey: URIWSSKQIYOZQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 473, ALogP 3.86, HBA 7, HBD 2, PSA 90.46, QED 0.56
Compound (SMILES): Cc1ccncc1NC(=O)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: SYAFIJYSVIAGRY-YBLQJDFOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 348.41, ALogP 2.94, HBA 5, HBD 1, PSA 76.47, QED 0.93
Compound (SMILES): Cc1nnc(SC(=O)c2cc3ccccc3o2)s1
InChIKey: VKEUTYNAGMHFPC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 276.34, ALogP 3.53, HBA 6, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O
InChIKey: REFOGHZBPCJINN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by competitive fluorometric binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 4.01, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=C1N[C@@](c2cccc(Nc3ccc(F)cc3)n2)(c2cccc(Nc3ccc(F)c(F)c3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: KNJPZDROPSTADZ-XIFFEERXSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 646.09, ALogP 8.36, HBA 7, HBD 4, PSA 99.17, QED 0.13
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(-c4ccsc4)c3)ncc2Cl)c1
InChIKey: OSDVAFDKKPSJHP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 203.4 nM (pChEMBL 6.690000057220459)
Descriptors: MW 446.89, ALogP 7.36, HBA 5, HBD 2, PSA 49.84, QED 0.34
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: BBYGIAIRAKLQEV-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 358.6
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: ZIJBOKSMUUIGCK-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 449.6, ALogP 4.04, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): CNC1CCN(C(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: JLVUEKVUGINUJP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 468.96, ALogP 4.45, HBA 6, HBD 3, PSA 82.18, QED 0.48
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCCn4cc(CO)nn4)s3)cccc2s1
InChIKey: KSSZBACUSMREEJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 447.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 427.51, ALogP 2.24, HBA 8, HBD 3, PSA 123.13, QED 0.42
Compound (SMILES): CC1(NCc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: CJJLAWVMRURPRM-SDNWHVSQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild type SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 660.61, ALogP 5.63, HBA 8, HBD 5, PSA 145.5, QED 0.08
Compound (SMILES): CSc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: BULDSMXGVHSVEQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 11/Bcl-2-related protein A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1/Bim (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.5, ALogP 5.79, HBA 3, HBD 2, PSA 40.71, QED 0.44
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIKey: KYMVFHAFTDDWKW-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 366.47, ALogP 3.72, HBA 5, HBD 2, PSA 101.03, QED 0.78
Compound (SMILES): CC1(c2c[nH]c(=O)c(=O)[nH]2)COc2ccccc2S1
InChIKey: CKYNNCCALAHSNE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 276.32, ALogP 1.46, HBA 4, HBD 2, PSA 74.95, QED 0.77
Compound (SMILES): Nc1ccccc1NC(=O)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: GCGOKLUEIHSPME-CIEYIMOZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 348.41, ALogP 2.82, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3C[C@H](NC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: KGGOSMYISLXZHL-VEABSNGSSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.38, ALogP -1.09, HBA 6, HBD 9, PSA 176.82, QED 0.18
Compound (SMILES): C=CC[C@H]1CCN2CC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]12
InChIKey: NNJJOEPJCLFCOY-JPAHCMANSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human ASPC1 cells harboring KRAS G12D mutant assessed as inhibition of ERK phosphorylation incubated for 2 hrs by AlphaScreen-based LDH membrane integrity assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 2050.5
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](COc2ccc(-c3ccn[nH]3)nc2)C1
InChIKey: UECNDNPLSBOMTF-LBPRGKRZSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 336.42, ALogP 1.52, HBA 5, HBD 1, PSA 88.18, QED 0.89