lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCON=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BAJHLWMBZZZFOZ-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human NTSR1 transfected in HEK293 cells assessed as inhibition constant incubated for 60 mins in the presence of [Leu3H]NT(8-13) by radioligand competition binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 790.96, ALogP -0.91, HBA 11, HBD 10, PSA 319.91, QED 0.03
Compound (SMILES): NC(=O)C[C@@H](C#Cc1ccncn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ZIPKHRNBJGVDER-QUCCMNQESA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 515.49, ALogP 1.81, HBA 6, HBD 2, PSA 127.51, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(N3CCC[C@@H]3C)c(N)nn2)o1
InChIKey: BADIIFQVRAAYOI-VIFPVBQESA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 258.32, ALogP 2.62, HBA 5, HBD 1, PSA 68.18, QED 0.9
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(S(C)(=O)=O)C2(C)C
InChIKey: GRMLXTABKIOTKS-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.58, ALogP 2.9, HBA 6, HBD 1, PSA 91.42, QED 0.65
Compound (SMILES): CCc1nn(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cn(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: SEDQKPHSRZPDRH-CMDGGOBGSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 780.85, ALogP 2.71, HBA 15, HBD 5, PSA 254.35, QED 0.07
Compound (SMILES): COc1ccc2sc(C(=O)N(C)Nc3cccc(Cl)c3)cc2c1
InChIKey: KKIQOEOELHJGQJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 346.84, ALogP 4.66, HBA 4, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O)N[C@@H](CNc1c(O)c(=O)c1=O)C(=O)O
InChIKey: MATHCEVCVYOXBI-STQMWFEESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA (unknown origin) assessed as inhibition constant incubated for 60 mins in presence of NAAG
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 494.43, ALogP -0.65, HBA 8, HBD 7, PSA 211.23, QED 0.14
Compound (SMILES): COc1ccc(Cn2cccn2)nc1-c1cccc(C(F)(F)F)c1
InChIKey: ITFYSTGCOAOLAF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.31, ALogP 4.02, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
InChIKey: WMBZXRBCKZDGOZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant incubated for 1 hr by KINOMEscanTM assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 529.52, ALogP 6.53, HBA 5, HBD 2, PSA 80.32, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccc(Br)cc3)nc2N)cc1
InChIKey: MPLIEMAEOVAVDT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 506.36, ALogP 3.38, HBA 7, HBD 4, PSA 140.95, QED 0.3
Compound (SMILES): Cc1ccc(C)c(Nc2nc(C(=O)NS(=O)(=O)N(C)C)co2)c1
InChIKey: NTEZCNIXDVFCNP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 338.39, ALogP 1.57, HBA 6, HBD 2, PSA 104.54, QED 0.86
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2ccccc2Br)c1C1CC1
InChIKey: HUEWYPIJBGOVLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.37, ALogP 4.5, HBA 5, HBD 1, PSA 64.09, QED 0.53
Compound (SMILES): O=C(Cc1cncc(Br)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: DHZCSVPCMGPDII-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 469.26, ALogP 2.89, HBA 5, HBD 2, PSA 96.45, QED 0.56
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc4c(cc3N3CCC(CO)CC3)OC(C)(C)C4)n2)cn1
InChIKey: HNCHGVSLNCGBJZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 461.57, ALogP 3.66, HBA 7, HBD 2, PSA 92.51, QED 0.6
Compound (SMILES): O=C(CCn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)NO
InChIKey: ZLEQGSNTSDTFLA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.38, ALogP 1.3, HBA 6, HBD 2, PSA 93.33, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(Br)cc3)c2)cc1
InChIKey: UHDJHYKLBYZQHK-IZZDOVSWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.33, ALogP 5.45, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): COc1ncc(-c2cn3c(C(=O)NCCc4ccccc4)cnc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DSQJWGAPUJEXSC-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 plus luminescent assay
Measurement: IC50 = 6.63 nM (pChEMBL 8.180000305175781)
Descriptors: MW 564.57, ALogP 3.85, HBA 8, HBD 2, PSA 127.58, QED 0.28
Compound (SMILES): CN[C@@H](C)Cc1ccc2occc2c1
InChIKey: ZOVRTIPCNFERHY-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5HT1B receptor in forskolin induced CHO-K1 cells incubated for 60 mins by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 189.26, ALogP 2.58, HBA 2, HBD 1, PSA 25.17, QED 0.8
Compound (SMILES): Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.O.c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey: GKFHDCZYJHUPEN-UHFFFAOYSA-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 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3C(C)c3ccc(Cl)cc3)cc12
InChIKey: JPOOLQXZXPCPKZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 351.84, ALogP 4.7, HBA 4, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2Cl)n2cnnc2)cc1
InChIKey: VLZGFVNAKYDQFS-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 = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 404.84, ALogP 1.86, HBA 8, HBD 1, PSA 127.13, QED 0.66
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc(N(C)C(=O)NC4CCCC4)nc3c2)cn1
InChIKey: MLAHDESFVRLULJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.57, ALogP 4.11, HBA 6, HBD 1, PSA 83.48, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2coc3cc(O)c(O)cc23)cn1
InChIKey: AHHDYIQPAPRLRB-JYFHCDHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 583.66, ALogP 3.3, HBA 9, HBD 4, PSA 162.43, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)(C)C
InChIKey: WVSIAOYHEIZRMM-XYVJRHFASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 783.27, ALogP 1.91, HBA 8, HBD 6, PSA 234.17, QED 0.14
Compound (SMILES): COc1ccc(F)cc1C(=O)C1(C)CCc2ccccc21
InChIKey: VNSSZWJYFXKTLT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 284.33, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): CC1CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2C
InChIKey: UEISBBJHCPAHIH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 363.8, ALogP 3.23, HBA 5, HBD 1, PSA 92.55, QED 0.49
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1
InChIKey: AQLFNWINMCVDSP-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.52, ALogP 3.44, HBA 4, HBD 1, PSA 51.71, QED 0.78
Compound (SMILES): CNc1ncc2cc(-c3cc(F)c(-c4cccc(C)n4)cc3F)c(=O)n(CCCCN)c2n1
InChIKey: NELFAFAXIZFQJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.49, ALogP 3.89, HBA 7, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): Cc1cc(C)cc(-n2ncc3c(C(=O)NCCN4CCN(C)CC4)cc(-c4ccccc4)nc32)c1
InChIKey: WEAXHSRHOCSCHI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.61, ALogP 3.68, HBA 6, HBD 1, PSA 66.29, QED 0.47
Compound (SMILES): NC(=O)C[C@@H](C#Cc1cnccn1)NC(=O)[C@@H]1c2ccccc2CN1C(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: BPZPQTXOTADXKM-BWKNWUBXSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of human 8His tagged AEP using Z-Ala-Ala-Asn-Rhl 10-(D-Pro) as fluorogenic substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 513.99, ALogP 2.66, HBA 5, HBD 2, PSA 118.28, QED 0.49
Compound (SMILES): C=CS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: REIVOQREMFIWSD-PGRDOPGGSA-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 514.65, ALogP 3.66, HBA 8, HBD 2, PSA 116.76, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4F)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: JTJKITJOSCGZOP-SFHVURJKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.85, ALogP 4.69, HBA 6, HBD 2, PSA 68.18, QED 0.57
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WAIBVHNJKCQGIZ-BWEQQSCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of his-tagged [125I]-ghrelin from eYFP-labelled GHSR1a (unknown origin) transfected in HEK293 cells incubated for 20 mins by radioligand binding assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 2504.8
Compound (SMILES): N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)c1ccc(F)cc1
InChIKey: ZDKHDGGVRQREJP-MWTXUKJESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 537.51, ALogP 1.71, HBA 5, HBD 3, PSA 131.4, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCC(CCOCc3cccc(C(=O)NCC4CCN(Cc5cc(F)cc(F)c5)CC4)c3)CC2)s1
InChIKey: ZVNVNWAEZNGZQG-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 702.87, ALogP 6.46, HBA 8, HBD 2, PSA 99.69, QED 0.15
Compound (SMILES): COc1ccc(Cl)cc1Cn1cc(-c2ccc(C(=O)N3CCC3)cc2)nn1
InChIKey: CQSFYBNQYAABMR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 382.85, ALogP 3.5, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1cc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3CC2CCNCC2)ccc1C#N
InChIKey: GCFQDSIVYOJTOA-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 460.59, ALogP 5.44, HBA 6, HBD 1, PSA 71.46, QED 0.39
Compound (SMILES): CCN(CC)CCn1ncc2cc(Nc3nccc(-c4cn(S(=O)(=O)CC)c5ccccc45)n3)cc(NC(=O)C=C(C)C)c21
InChIKey: BODXOXAVPXLBFZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 614.78, ALogP 5.64, HBA 10, HBD 2, PSA 127.04, QED 0.17
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1c(-c2ccn(C3CC3)n2)cc(-c2ccc(OCCCC(F)(F)F)cc2)[nH]c1=O
InChIKey: XWVYOLHEVRZHCO-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 606.52, ALogP 7.11, HBA 6, HBD 2, PSA 98.24, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1nc2ccccc2[nH]1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: YZKRVGGXWOHLKY-ZWOKBUDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.65, ALogP 2.78, HBA 7, HBD 4, PSA 142.28, QED 0.25
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1C2CCC1CC2
InChIKey: BHXGEUBWASTMBA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced TNF level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.48, ALogP 2.18, HBA 8, HBD 1, PSA 97.42, QED 0.7
Compound (SMILES): CNc1cc[n+](CC(=O)Nc2cnc3c(cnn3-c3ccccc3OC)c2)cc1.O=C[O-]
InChIKey: FDNBYOIKDCVUEQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.44, ALogP 2.4, HBA 6, HBD 2, PSA 84.95, QED 0.49
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(C(F)(F)F)nc2cc(C(N)=O)ccc21
InChIKey: FJWREMVYYZFGEN-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 623.6, ALogP 3.64, HBA 10, HBD 3, PSA 177.97, QED 0.2
Compound (SMILES): COc1cc(-c2nccc3nc(Nc4ccc5c(ccn5C)c4)nn23)cc(OC)c1OC
InChIKey: FYZHBVVQGBRSCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Poly-(Glu,Tyr 4:1) peptide as substrate in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 430.47, ALogP 4.05, HBA 9, HBD 1, PSA 87.73, QED 0.43
Compound (SMILES): O=C(CCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
InChIKey: MEUGCPLPAYIBOF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 937.2 nM (pChEMBL 6.03000020980835)
Descriptors: MW 303.32, ALogP 1.75, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): O=C(O)CCc1nc2c(Cl)cccc2c(=O)n1CC(=O)NCc1ccccc1F
InChIKey: FVEGUGUDKSCXPT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 417.82, ALogP 2.52, HBA 5, HBD 2, PSA 101.29, QED 0.61
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3c4ccccc4nn3Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: BNDYTNIHZYGGRQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 479.46, ALogP 5.22, HBA 4, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): O=C(CC1c2ccccc2-c2ccccc21)NCC(O)CNCCC1CCCCC1
InChIKey: DPQHOKGAAYIRGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.57, ALogP 4.23, HBA 3, HBD 3, PSA 61.36, QED 0.55
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(Cl)c(O)c2)n1
InChIKey: UUBPVUULNCOTKK-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.95, ALogP 4.22, HBA 6, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): CC(C)[C@H](NC12CC3CC(CC(NC(=O)OC(C)(C)C)(C3)C1)C2)C(=O)N1Cc2ccccc2C1
InChIKey: FUNXDKLHEOUJDS-MIQSGCGPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.65, ALogP 4.76, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): COC(=O)CCCN1CCc2cc(OCc3ccc(OC(C)C)c(C#N)c3)ccc2C1
InChIKey: FFOPVMRZZXBYRC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 422.53, ALogP 4.24, HBA 6, HBD 0, PSA 71.79, QED 0.56
Compound (SMILES): CCP(=O)(CC)c1csc2c(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccccc43)nc12
InChIKey: OVSQUQNSOCBSTP-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 484.57, ALogP 4.33, HBA 9, HBD 1, PSA 85.17, QED 0.41
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCCC)c3CN1CC2
InChIKey: YRIGEEYYMGNBLH-IBGZPJMESA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.38, ALogP 5.09, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): CC(=O)n1ncc2ccccc21
InChIKey: ODFXXBQMLWHOAH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 160.18, ALogP 1.7, HBA 3, HBD 0, PSA 34.89, QED 0.59
Compound (SMILES): COCCN(CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)NCC(=O)NCCCCC(NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CN(CCOC)C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CC(C)C)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(CC(C)C)C(=O)CNc1cccc(C(=O)c2ccccc2)c1)C(N)=O)C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CC(C)C)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(CC(C)C)C(=O)CNc1ccc(C(=O)c2ccccc2)cc1
InChIKey: XVUQXFLGEGXIIB-IHQRWBBQSA-N
Target: Vimentin (SINGLE PROTEIN), Homo sapiens
UniProt: P08670
Assay: Binding affinity to his-tagged recombinant Vimentin (unknown origin) assessed as dissociation constant by ELISA analysis
Measurement: Kd ~ 100 nM (pChEMBL 7)
Descriptors: MW 2710.31
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(Br)cc2)c2ccccc12
InChIKey: AYKQPVFEXAOCOG-GXDHUFHOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 438.28, ALogP 4.12, HBA 5, HBD 1, PSA 84.12, QED 0.37
Compound (SMILES): COc1cccc(CCOc2ccc(Cl)c3ccccc23)n1
InChIKey: IOZSGJSSDITOHZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.78, ALogP 4.52, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3c(N4CCC[C@H](C(=O)NCc5ccc6sccc6c5)C4)ncnc3s2)cc1F
InChIKey: XOPCXLZFJYPEAF-NRFANRHFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 516.67, ALogP 6.55, HBA 6, HBD 1, PSA 58.12, QED 0.29
Compound (SMILES): Fc1cccc(-c2ccc3nc(C(F)(F)F)cc(Cl)c3c2)c1
InChIKey: ZRGYTFXKFHMRSS-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 325.69, ALogP 5.71, HBA 1, HBD 0, PSA 12.89, QED 0.52
Compound (SMILES): N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc3ccccc3c2)nc1NN
InChIKey: HKSGWKJRWMNWAL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 1 hr by ELISA
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 381.39, ALogP 4.63, HBA 6, HBD 2, PSA 117.87, QED 0.3
Compound (SMILES): CCc1oc(C(C)C)cc1NC(=O)NS(=O)(=O)C(c1cnn(C)c1)C1CCCN(C)C1
InChIKey: GSDZQAYNUMAPLS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 3 hrs
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 451.59, ALogP 3.23, HBA 7, HBD 2, PSA 109.47, QED 0.67
Compound (SMILES): CC(C)(C)CNCc1ccc2nc(Cn3cc(-c4cncc5[nH]ncc45)nn3)cn2c1
InChIKey: CZTDOYNUIXDBRA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 415.51, ALogP 3.05, HBA 8, HBD 2, PSA 101.61, QED 0.44
Compound (SMILES): COCCOc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3n2)c(C#N)c1
InChIKey: QNOGQHRAWNQBFA-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged full-length human HPK1 expressed in baculovirus infected Sf21 cells using MBP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins in presence of ATP by ADP-glo assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 447.5, ALogP 1.85, HBA 9, HBD 3, PSA 148.07, QED 0.44
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(S(=O)(=O)n4ccnc4)nn3)cc2)nc2ccsc12
InChIKey: KASQPZVGVMNEEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 569.63, ALogP 4.81, HBA 13, HBD 1, PSA 153.5, QED 0.28
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5C(F)(F)F)cc4n2)OC[C@@H]2CN(C(=O)/C=C/c4nccc5c4CN(C)CC5)CCN32)C1
InChIKey: DWOVMWOQVVQYFZ-WQRMAMLASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 802.3, ALogP 5.93, HBA 11, HBD 1, PSA 126.07, QED 0.18
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1ccc(F)cc1F
InChIKey: TVQPTBUCIOQWBP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 375.38, ALogP 4.6, HBA 3, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): CCN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)C(=O)NC6)c4)C3)c2)CC1.Cl.Cl
InChIKey: HDRNERFVZYAURN-WLOLSGMKSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 552.68, ALogP 3.62, HBA 6, HBD 2, PSA 97.88, QED 0.48
Compound (SMILES): Cc1cc(N[C@@H](C)C(=O)Nc2ccccc2)nc(Nc2ccccc2)n1
InChIKey: XGXOCYLSKQOEJX-HNNXBMFYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Activation of OGG1 (unknown origin) by fluorescence-based assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 347.42, ALogP 3.97, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): O=C1CCC(CSCc2ccccc2)C(=O)N1
InChIKey: SMRFUMNKQVWJJK-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 249.34, ALogP 1.97, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3scc(Cl)c23)cc1
InChIKey: QJNLSXLGCRFFQF-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 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.83, ALogP 3.49, HBA 6, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIKey: BIQADQASLLQRRS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 532.69, ALogP 5.52, HBA 9, HBD 2, PSA 82.1, QED 0.31
Compound (SMILES): O=C(Nc1csc2ncn(Cc3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: PEWRZKVAMFLVTI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.3, ALogP 4.17, HBA 7, HBD 2, PSA 97.11, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCCNCC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: NVXUTLJJGPPKOI-JOCHJYFZSA-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 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 561.69, ALogP 3.58, HBA 11, HBD 2, PSA 124.78, QED 0.42
Compound (SMILES): C/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: LYOAYJOAFKWJJC-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 279.32, ALogP 3.73, HBA 3, HBD 0, PSA 30.18, QED 0.67
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(c2ccccc2)CC1)c1ccccn1
InChIKey: FGPZHNBKTYIQMT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 351.49, ALogP 4.09, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): COc1cccc(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O)s1
InChIKey: REEOXXSDZIZCRY-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 360.37, ALogP 3.01, HBA 7, HBD 2, PSA 97.23, QED 0.74
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCN(C)C(=O)C5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: CQSXCOJVRDNCPQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 516.69, ALogP 3.21, HBA 8, HBD 0, PSA 75.32, QED 0.53
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1
InChIKey: ANPNOSKPPVUFTH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 390.19, ALogP 3.23, HBA 5, HBD 2, PSA 97.22, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)ccc1OC
InChIKey: LLPUFYDDUPBNQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.41, HBA 6, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): CC(C)/C=C/C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: REPXLMRTZZLBCW-JALMUYFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.49, ALogP 1.7, HBA 5, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CC5CCNCC5)c(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: AFAKDEOPEYRGJC-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 598.6, ALogP 7.39, HBA 6, HBD 3, PSA 93.74, QED 0.18
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4ccc(C(F)(F)F)cc4)cs3)N=C2C)cc1
InChIKey: BWOVTUXHYSBVJN-WOJGMQOQSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.46, ALogP 5.42, HBA 6, HBD 0, PSA 71.86, QED 0.38
Compound (SMILES): O=C(Nc1ccc2nc(C(F)(F)F)ccc2c1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: SFXCWKKHYGHWBY-SUMWQHHRSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 416.38, ALogP 5.08, HBA 3, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): CC(=O)N1CCc2sccc2[C@H]1c1cccc(C)n1
InChIKey: WEYDVTZLNWBWMY-HNNXBMFYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.37, ALogP 2.95, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(SSc4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1.[Br-].[Br-]
InChIKey: IYOGZEMPDADCNW-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 709.81, ALogP 9.97, HBA 4, HBD 0, PSA 14.24, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(C(F)(F)F)cc23)cc1
InChIKey: JPXQSNBBPBIYDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.38, ALogP 3.86, HBA 6, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): Cc1[nH]c(C(=O)N(C)c2nc3ccc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: CNQCIIFPXSJICL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 384.24, ALogP 4.21, HBA 4, HBD 2, PSA 86.29, QED 0.71
Compound (SMILES): N#Cc1cc(C2CC2)c2ncc(CO)c(NCc3ccnc(Cl)c3)c2c1
InChIKey: AUDCYSZCZCABDQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 by fluorescence based assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 364.84, ALogP 4.14, HBA 5, HBD 2, PSA 81.83, QED 0.66
Compound (SMILES): CC(NCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1)C1CCCCC1
InChIKey: OAIFDVDSMBNMDH-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 458.57, ALogP 3.33, HBA 7, HBD 2, PSA 92.8, QED 0.44
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(Cl)cc2)o1)NO
InChIKey: CHPIFUUQOAZPMR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 31.38 nM (pChEMBL 7.5)
Descriptors: MW 365.82, ALogP 3.18, HBA 5, HBD 3, PSA 104.46, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc4[nH]c(C(=O)N5CCc6cc(OC)c(OC)cc6C5)cc4c3)cc2)cc1OC
InChIKey: WAFYNRPNQAJSEB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 591.66, ALogP 6.32, HBA 6, HBD 2, PSA 102.12, QED 0.22
Compound (SMILES): CCN(CC)CCNc1nc(NC(C)(C)C)nc2cc(-c3ccc(C)cc3)sc12.Cl.Cl
InChIKey: GTEFLTLDDPNISA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 411.62, ALogP 5.63, HBA 6, HBD 2, PSA 53.08, QED 0.5
Compound (SMILES): Fc1ccc(-n2cc(COc3ccnc4cc(Cl)ccc34)nn2)cc1Cl
InChIKey: PHTJGSJBDTYLEI-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using ZFR-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins by fluorimetric analysis
Measurement: IC50 = 45080 nM (pChEMBL 4.349999904632568)
Descriptors: MW 389.22, ALogP 4.84, HBA 5, HBD 0, PSA 52.83, QED 0.5
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIKey: UXPODORXXFPCRS-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 484.44, ALogP 2.73, HBA 9, HBD 3, PSA 118.24, QED 0.39
Compound (SMILES): O=C(O)c1nccn1CCc1cccs1
InChIKey: VUNMKAMJCAAPLU-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.27, ALogP 1.89, HBA 4, HBD 1, PSA 55.12, QED 0.86
Compound (SMILES): COc1cc(-c2cccc(C(=O)Nc3ccc4[nH]ncc4c3)c2)cc(OC)c1OC
InChIKey: UWPHIEXSDPZLFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 403.44, ALogP 4.51, HBA 5, HBD 2, PSA 85.47, QED 0.49
Compound (SMILES): CCOC(=O)c1nc(NCc2cc(C)ccc2C)c2c(C)noc2n1
InChIKey: MSSXYMHSUGLBMU-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.38, ALogP 3.33, HBA 7, HBD 1, PSA 90.14, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N2CCCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cn1
InChIKey: ARXRNHYLFSHQJV-BJMVGYQFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 444.33, ALogP 3.24, HBA 4, HBD 0, PSA 62.74, QED 0.68