lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccccc12
InChIKey: YKLDWRFVFUDXIL-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 459.42, ALogP 4.1, HBA 6, HBD 2, PSA 104.35, QED 0.54
Compound (SMILES): CCCCCCN(CCC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: FHTYDBVPTBCPSV-ZAGWXBKKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (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 micro plate reader analysis
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 474.69, ALogP 6.15, HBA 3, HBD 3, PSA 60.16, QED 0.14
Compound (SMILES): O=C(C1CCCCC1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: AUHTXVYDYYFURI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.49, ALogP 3.76, HBA 3, HBD 0, PSA 52.98, QED 0.82
Compound (SMILES): O=C(OC1C[N+]2(CCCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: PVJQAZLKFFFUBU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 456.61, ALogP 4.71, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(S(=O)(=O)c4ccccc4)[C@H](C2)C1=CC[C@@H](N(C)C(=O)/C=C/c1ccoc1)C3
InChIKey: QNMJGMSVODEQFY-WAUKSKDSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition and measured by FURA 2-AM dye based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.67, ALogP 4.81, HBA 5, HBD 0, PSA 80.06, QED 0.33
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2cc1C(N)=O
InChIKey: DFCKZXBDTTURLE-ABFWCBLXSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Binding affinity to human IRK1 using myelin basic protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 936.19, ALogP 6.49, HBA 11, HBD 5, PSA 215.17, QED 0.05
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3cccc(C(F)(F)F)c3C2)CC1
InChIKey: KECLJXDGQOFDIE-JCNLHEQBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.49, ALogP 4.28, HBA 2, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIKey: CKRHLZMDRXHBSI-NYKUHLLHSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA expressed in Escherichia coli BL21 (DE3) using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.02, ALogP 0.36, HBA 9, HBD 5, PSA 148.43, QED 0.23
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F
InChIKey: PANCPEKDFVTEGM-UKOKCHKQSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 736.32, ALogP 3.88, HBA 10, HBD 5, PSA 205.9, QED 0.07
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NO)cc1
InChIKey: BBTXLOZXLJRPEK-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489) expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 194.19, ALogP 0.76, HBA 3, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: CWNLGMSAMCSVFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 498.93, ALogP 1.21, HBA 9, HBD 5, PSA 212.15, QED 0.33
Compound (SMILES): CC(NC(=O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1.Cl
InChIKey: QPQXXOWUWIINLL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 599.03, ALogP 3.56, HBA 7, HBD 1, PSA 100.43, QED 0.51
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCc2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: FEBHCRJBENHQJT-YIPNQBBMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 746.83, ALogP -1.48, HBA 8, HBD 10, PSA 294.79, QED 0.07
Compound (SMILES): CC(=O)N(C1=CC(=O)CCC1)c1ccc(Cl)cc1
InChIKey: UOYMKJRPIIMBTR-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha incubated for 2 mins using arachidonic acid as substrate by ELISA
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 263.72, ALogP 3.33, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)c2cc3ccccc3o2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: CUCJZMCQSJRQDO-LMYWXWJPSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 321.33, ALogP 0.03, HBA 6, HBD 4, PSA 112.16, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: IZKFRPWDMYBAMS-YGESQRHESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC as substrate measured after 3 hrs in presence of NAD+ and trypsin by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1027.25
Compound (SMILES): O=C(/C=C/C1=Cc2ccccc2OC1)c1ccc(Br)cc1
InChIKey: SCUSXAUOCPFXCC-BJMVGYQFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 341.2, ALogP 4.66, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: TZRFHFUXONTXLS-SYAPJKQTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1469 nM (pChEMBL 5.829999923706055)
Descriptors: MW 2838.44
Compound (SMILES): CN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23
InChIKey: XSPJMGSKTISLCS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 2717 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.83, ALogP 3.88, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(Sc1nnc3ccccn13)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: SKAPFPJAQNLYLE-YRWRXJCHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.49, ALogP -0.58, HBA 14, HBD 3, PSA 198.66, QED 0.31
Compound (SMILES): O=C(CCCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO
InChIKey: JFLHJFXOCSNLAL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSM as substrate incubated for 30 mins by luminescence based assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 350.4, ALogP 0.92, HBA 5, HBD 5, PSA 119.56, QED 0.16
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(C(C)C)c5)c4F)nn3)cc12
InChIKey: RDDZCQXKIJXMQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 525.54, ALogP 4.42, HBA 8, HBD 2, PSA 127.68, QED 0.32
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4cc(C(=O)O)ccc24)C3=O)cc(C)c1Cl
InChIKey: XEJDPJHQCIGMPE-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs in presence of 1% fetal bovine serum by TR-FRET assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cc1cnn(C(=O)N2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: WVODQAHSUWSQJB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 404.51, ALogP 3.95, HBA 5, HBD 0, PSA 50.6, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HYHOPUNKUSHEOT-HYFUDARCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 3081.69
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)OC(C)C)c(C)c1
InChIKey: LUXBYALRYCXAJI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as reduction in E2-induced ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 412.57, ALogP 6.23, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): O[C@@]1(c2ccccc2)CCCC[C@@]12C=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIKey: IDEHKJXWAPTFBV-BJKOFHAPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in human T47D cells after 20 hrs by scintillation counting method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 374.46, ALogP 5.03, HBA 3, HBD 1, PSA 38.05, QED 0.68
Compound (SMILES): Cn1nc(C(=O)N(CCNc2cc(C(=O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(F)ccc1OC2
InChIKey: YMOMNUUERLHSSV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 536.51, ALogP 4.85, HBA 6, HBD 2, PSA 96.69, QED 0.33
Compound (SMILES): FC(F)(F)C1(Nc2nc(-c3ccncc3)cc3cnccc23)CC1
InChIKey: WNBNLESOAUCHBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 330.31, ALogP 4.2, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@@H](C)N4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIKey: DHKNWWNHNHJFPH-LJQANCHMSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 563.72, ALogP 3.43, HBA 9, HBD 2, PSA 119.45, QED 0.4
Compound (SMILES): COc1ccc(CCc2nc(CCC(=O)NO)cs2)cc1OC
InChIKey: QCRSLSTWSPYKAJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 336.41, ALogP 2.38, HBA 6, HBD 2, PSA 80.68, QED 0.57
Compound (SMILES): Nc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)c(F)c2O)cn1
InChIKey: JCGFOLAVHNRMLI-ACAGNQJTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 475.3, ALogP 3.97, HBA 8, HBD 2, PSA 111.22, QED 0.55
Compound (SMILES): O=C(CCc1csc(/C=C/c2ccccc2)n1)NO
InChIKey: UFBNMOINGGJCIV-RMKNXTFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 25486 nM (pChEMBL 4.590000152587891)
Descriptors: MW 274.35, ALogP 2.75, HBA 4, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(OCCCC3CCCCC3)c3ccccc23)ccc1F
InChIKey: ULJCSPAOYXUFFB-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP5 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 485.58, ALogP 6.22, HBA 4, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(-c2cn(Cc3ccc(-c4cncnc4)cc3)nn2)cc1
InChIKey: WMMIWDCIFRAQFR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.36, ALogP 4.47, HBA 5, HBD 0, PSA 56.49, QED 0.52
Compound (SMILES): Cn1ncc(NC(=O)c2csc(-c3c(F)cccc3F)n2)c1N1CCC[C@H](N)CC1
InChIKey: YJMUKULIAJBLOM-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 432.5, ALogP 3.39, HBA 7, HBD 2, PSA 89.07, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)O1
InChIKey: KZUPFZKALLNBBV-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 510.61, ALogP 2.42, HBA 7, HBD 1, PSA 85.01, QED 0.66
Compound (SMILES): Cl.Cl.N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: JDPFLTTTZILSHX-KHZPMNTOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 518.11, ALogP 5.91, HBA 4, HBD 4, PSA 95.83, QED 0.19
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(C)=O)C4)c3c2)cc1NS(C)(=O)=O
InChIKey: YZHHYILCGVQSKU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.53, ALogP 2.1, HBA 8, HBD 2, PSA 126.41, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc3cc(C(=O)N[C@@H]4CCN(C#N)C4)[nH]c3c2)cn1
InChIKey: GWUMHLZNRNHCFY-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical Fluorescence Intensity IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 334.38, ALogP 1.85, HBA 5, HBD 2, PSA 89.74, QED 0.72
Compound (SMILES): COc1ccccc1-n1cc(-c2ccnc(NCCC3CCCN3C)n2)cn1
InChIKey: PCURNESJVHMDOH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged human NMT1 (115 to 496 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 378.48, ALogP 3.23, HBA 7, HBD 1, PSA 68.1, QED 0.68
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)N(C)O)cc3)c2c(=O)n1-c1ccccc1
InChIKey: YGFWAIWNAHXZRX-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 575.63, ALogP 4.69, HBA 10, HBD 4, PSA 153.95, QED 0.14
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)N3CC(c4ccccc4)C3)[C@H]2C1
InChIKey: ZBZYXZNQWJSPLU-ZBFHGGJFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.37, ALogP 1.69, HBA 3, HBD 0, PSA 50.58, QED 0.74
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccc2)c1N(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XBRKVWROXIZORM-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of His-tagged DENV2 NS5 RNA dependent RNA polymerase
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 601.58, ALogP 3.45, HBA 12, HBD 0, PSA 201.92, QED 0.15
Compound (SMILES): CNC(=O)Nc1ccc(-c2cncc(-c3ccc(NS(C)(=O)=O)cc3)c2)cc1
InChIKey: IPBMKGBUWZJLJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 396.47, ALogP 3.54, HBA 4, HBD 3, PSA 100.19, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: QFRUJYLHFLYRAK-NVFUQPSJSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4424.9
Compound (SMILES): O=C(NCc1ccncc1)c1cc(C(=O)c2c(F)cccc2F)c[nH]1
InChIKey: MFHRGSPMQJFGNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant N-terminal GST-tagged full length human p38alpha expressed in Escherichia coli cells assessed as substrate phosphorylation using Ulight-MBP peptide as substrate incubated for 1 hr by LANCE assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 341.32, ALogP 2.85, HBA 3, HBD 2, PSA 74.85, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCN(C)C)cc3OCCO)nc2N1C1CCCC1
InChIKey: LDFXILCAFQHTNH-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 265.1 nM (pChEMBL 6.579999923706055)
Descriptors: MW 525.65, ALogP 2.39, HBA 9, HBD 3, PSA 123.16, QED 0.41
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H]2CC[C@H](C2)[C@H]1c1ncc(-c2ccc3c(ccc4cc(-c5cnc([C@@H]6[C@@H]7CC[C@@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)sc43)c2)[nH]1)C(C)C
InChIKey: ALNZAHKPRHKBSR-WZWVDZMLSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.337 nM (pChEMBL 9.470000267028809)
Descriptors: MW 821.02, ALogP 7.7, HBA 9, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): O=C(NCc1ccccn1)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1
InChIKey: GQLVXFOBGAOXLE-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.46, ALogP 1.92, HBA 6, HBD 3, PSA 100.52, QED 0.38
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OCc3ccccc3)cc2)C1
InChIKey: GUFVCUSKHSXTFY-LEWJYISDSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.55, ALogP 3.74, HBA 6, HBD 2, PSA 75.18, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: ULMWAKXWMKUGMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OHDPAT from recombinant human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 494.62, ALogP 4.64, HBA 6, HBD 0, PSA 87, QED 0.24
Compound (SMILES): Cc1cc(C)n(NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)n1
InChIKey: WPFRINFKBVFRCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 405.48, ALogP 0.89, HBA 6, HBD 2, PSA 127.39, QED 0.78
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4ccoc4)nc13)C(=O)N2C
InChIKey: AGYOSFDXQQUBHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 458.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 435.46, ALogP 3.89, HBA 6, HBD 1, PSA 101.74, QED 0.51
Compound (SMILES): CC(Cc1ccsc1)NC(=O)NCC(Cc1ccccc1)N(C)C
InChIKey: LGUNAZMQJSOQTG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Gi/o coupled human mu opioid receptor expressed in HEK293T cells co-expressing luciferase based cAMP biosensor and GRK2 assessed as increase in cAMP accumulation after 15 mins by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 345.51, ALogP 3.15, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): Cc1cc(-c2c(C)ncc3nccn23)ccc1Oc1nccc2occc12
InChIKey: ZVVBPONRZGOYLU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 356.39, ALogP 4.95, HBA 6, HBD 0, PSA 65.45, QED 0.46
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)[C@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PUMGJIZLXLDCRQ-XMMPIXPASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 528.12, ALogP 6.25, HBA 5, HBD 3, PSA 84.22, QED 0.24
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(-c4ccc(C#Cc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CZWGXQUZWFKCSH-QMBPOEKNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase-coupled UV-vis spectrophotometric assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.45, ALogP 1.5, HBA 8, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCc3cc(Cl)ccc31)CO2
InChIKey: YLXRDIJLTBHLLJ-QHCPKHFHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant His6-tagged human MCL1 (171 to 327 residues) expressed in Escherichia coli and TAMRA labeled Bim BH3 peptide interaction using TAMRA-GWIAQELRRIGDEF as substrate and measured after 120 mins by FP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 397.9, ALogP 4.92, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(Nc3cccc4c3NNC4)n2)c1
InChIKey: CGUBSEHDNORPMQ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fluorescence polarization binding assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.38, ALogP 2.49, HBA 7, HBD 5, PSA 116.99, QED 0.48
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(C)(C)C)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: XKCBCOVJUNVVCH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 607.73, ALogP 7.33, HBA 6, HBD 1, PSA 86.35, QED 0.17
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(C(F)(F)F)cn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: GTBSHHQIVPSXPL-YRWRXJCHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.47, ALogP 0.79, HBA 12, HBD 3, PSA 181.36, QED 0.39
Compound (SMILES): CCc1cc(Oc2ccc(CCO)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: HCLCGWQIAMYHKR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 354.84, ALogP 4.69, HBA 4, HBD 1, PSA 55.24, QED 0.7
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(N3CCOCC3)cc2)n1)c1ccc(F)cc1
InChIKey: PSZMYZPRCFMLOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF by Kinase-Glo luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.5, ALogP 4.17, HBA 7, HBD 1, PSA 67.35, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccc(O)cc2)=N/O)cc1
InChIKey: XWXZTJYMCSXZOK-CAPFRKAQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 377.42, ALogP 0.77, HBA 6, HBD 4, PSA 142.08, QED 0.32
Compound (SMILES): C=CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: RCEUDZLMPYBZCS-JGKVKWKGSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 262.31, ALogP -0.35, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(Cl)s5)ccc4o3)cc2)cc1
InChIKey: ZHSZEOKYVLISTG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 574.11, ALogP 6.37, HBA 7, HBD 2, PSA 118.37, QED 0.22
Compound (SMILES): O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CNCc5ccccc54)CC3)C2)cc1
InChIKey: KJANBCLSZKUJAW-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 570.8, ALogP 5.29, HBA 6, HBD 1, PSA 65.54, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3ccccc3OC)CC2)cc1
InChIKey: KWMQUPPLVOZVSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.45, ALogP 2.54, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1Cl
InChIKey: XBNFGYVFBNCYHR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.84, ALogP 4.86, HBA 6, HBD 1, PSA 115.34, QED 0.36
Compound (SMILES): Cc1[nH]cnc1-c1nc2ccccn2c1NC1CCCCC1
InChIKey: PIBKSWXZCKCKNE-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 9028 nM (pChEMBL 5.039999961853027)
Descriptors: MW 295.39, ALogP 3.78, HBA 4, HBD 2, PSA 58.01, QED 0.77
Compound (SMILES): Fc1ccc(/N=C/c2ccc3[nH]ncc3c2)cc1Cl
InChIKey: DXBLXOAKTKKQQH-REZTVBANSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as decrease in H2O2 production using p-tyramine as substrate incubated for 20 mins by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 273.7, ALogP 4.11, HBA 2, HBD 1, PSA 41.04, QED 0.7
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIKey: WVXJNDYRSWNRMD-ZDLGFXPLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 408.51, ALogP 3.39, HBA 7, HBD 1, PSA 69.04, QED 0.5
Compound (SMILES): Cc1ccccc1Nc1ncc2c(n1)n([C@H]1CC[C@H](O)CC1)c(=O)n2C
InChIKey: QAYIZDNHPZUXGB-HDJSIYSDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.43, ALogP 2.66, HBA 7, HBD 2, PSA 84.97, QED 0.76
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-c3ncnn3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: RMKXBCIFCUFEMB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.3
Compound (SMILES): CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: SQWGTAUPVFPVAQ-NDOOMZCZSA-N
Target: E3 SUMO-protein ligase CBX4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00257
Assay: Inhibition of CBX4 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 718.94, ALogP 1.79, HBA 9, HBD 6, PSA 195.27, QED 0.08
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: SZSDKEQZCBOVMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Test of Small Molecule Compounds for Inhibiting the Activity of VEGFR-2 Kinase: 1. Dilution of the compound: a total of 12 concentrations were obtained using a 4-fold gradient dilution from the highest concentration of 10000 nM (the maximum final concentration of the drug used in this experiment is 10000 nM, and the minimum final concentration is 0.002384 nM),2. 2.5 μl of the gradient-diluted compounds was taken with a transfer pipette to a 384-well plate,3. Addition of enzyme: 5 μl of 2×VEGFR-2 kinase was taken with a transfer pipette to the corresponding reaction well of the 384-well plate, which was mixed and pre-reacted at room temperature for 30 min,4. 2.5 μl of 4× substrate/ATP Mix was taken with a transfer pipette to the corresponding reaction well of the 384-well plate,5. Negative control: 2.5 μl/well 4× substrate/ATP Mix and 7.5 μl 1× Kinase Assay Buffer were added to the wells of the 384-well plate,Positive control: 2.5 μl/well 4× substrate/ATP Mix, 2.5 μl/well 1× Kinase Assay Buffer containing 4% DMSO, and 5 μl/well 2×VEGFR-2 solution were added to the 384-well plate. The final concentration of DMSO in the reaction system is 4%,6. The mixture was mixed well and then centrifuged and reacted at room temperature in dark for 60 min,7. Termination of the enzymatic reaction: 5 μl of 4× Stop solution was taken with a transfer pipette to the wells of the 384-well plate, mixed and then centrifuged, and reacted at room temperature for 5 min,8. Development of the reaction: 5 μl of 4× Detection Mix was taken with a transfer pipette to the wells of the 384-well plate for color development, and the mixture was mixed and then centrifuged and reacted at room temperature for 60 min,9. The 384-well plate was placed into the Envision plate reader and the signal was detected using the appropriate program,10. Analysis and processing of the raw data:The drug concentrations and the corresponding inhibition rates were input into GraphPad Prism5 for calculation, and the inhibition rate of the compound was calculated as follows: inhibition rate (%)=[1−(experimental well reading value−negative control well reading value)/(positive control well reading value−negative control well reading value)]×100%. Processing with GraphPad Prism5 software yielded the corresponding IC50 value (the concentration of the compound at which 50% of the highest inhibition of the enzyme is achieved).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 643.59, ALogP 6.1, HBA 9, HBD 2, PSA 116.3, QED 0.17
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(NC(=O)c6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: OQJMOWFXPLEYKT-IDIMHKJDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 133.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 576.74, ALogP 6.34, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): N#CN1CCCC(F)(C(=O)Nc2cc(-c3ccccc3)on2)C1
InChIKey: WHWUCZSNTPUTQD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.32, ALogP 2.57, HBA 5, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): O=C1CCc2ccccc2N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: NAMCEYQPZBJURY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.5, ALogP 3.71, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Nc2ccccc2)n2cc[nH]c(=O)c12
InChIKey: MZGOBANWWBTWRO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 408.48, ALogP 3.72, HBA 5, HBD 3, PSA 95.47, QED 0.47
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(C#N)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: ZJBWZCZZHDSXLW-DXHWDBQJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Antagonist activity at mouse kappa opioid receptor-1 expressed in CHO cell membranes assessed as inhibition of U50,488H-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 409.49, ALogP 2.73, HBA 7, HBD 1, PSA 91.66, QED 0.46
Compound (SMILES): Nc1nc(-c2ccco2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: YGMKBICWYKKCLS-OVUSCWQTSA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: P95689
Assay: Inhibition of C-terminal His10-tagged Staphylococcus aureus seg50 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuconostoc mesenteroides hexokinase/glucose 6-Phosphate dehydrogenase coupled UV-visible spectrophotometry
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 499.46, ALogP -3.02, HBA 15, HBD 6, PSA 251.17, QED 0.18