lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3cnn(C)c3)nc3ccsc23)CC1
InChIKey: XSBUIPXEPFHKDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 384.47, ALogP 2.72, HBA 8, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): CCCCCCc1c(C)c2ccc(OCC(=O)NC(Cc3ccccc3)C(=O)O)cc2oc1=O
InChIKey: TZBDNQFYNGKIER-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP mediated TCA uptake in HepG2-hNTCP cells incubated for 15 mins using [3H] taurocholic acid as substrate by liquid scintillation counter analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.55, ALogP 4.42, HBA 5, HBD 2, PSA 105.84, QED 0.3
Compound (SMILES): CC(C)CCOc1cc2c(c3c1[C@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: FRFLJIXWDBKHGM-BJKOFHAPSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 632.84, ALogP 8.29, HBA 7, HBD 0, PSA 95.97, QED 0.29
Compound (SMILES): CC1(C)C(=O)N(c2ccc(N3CC(F)(CN[C@H]4CC[C@@](C)(C(=O)O)CC4)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIKey: RPGVQZUOYJYUAE-ZFMMCZPJSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 625.57, ALogP 7.16, HBA 5, HBD 2, PSA 85.77, QED 0.3
Compound (SMILES): O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(-c2ccccc2)cc1
InChIKey: LLIAUWAYLJLCJT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 465.56, ALogP 4.92, HBA 4, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): O=C(NCCCCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)OCc1ccccc1
InChIKey: NOOXCDZBKQVHQE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorimetric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.59, ALogP 4.18, HBA 5, HBD 3, PSA 121.8, QED 0.32
Compound (SMILES): Nc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: CMKIINXZAKTAGE-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 317.35, ALogP 4.08, HBA 5, HBD 3, PSA 88.85, QED 0.49
Compound (SMILES): O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCCc1noc(=S)[nH]1)NS(=O)(=O)c1cccc(F)c1
InChIKey: WXBJZKPPDQVWMC-SVBPBHIXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 deglutarylase activity (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 730.91, ALogP 3.27, HBA 8, HBD 7, PSA 186.04, QED 0.06
Compound (SMILES): COCc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
InChIKey: YWINSTWELUZATL-KIHHCIJBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 549.73, ALogP 5.85, HBA 7, HBD 1, PSA 72.28, QED 0.4
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1cccc([N+](=O)[O-])c1
InChIKey: RUVCIVPTQWVWDV-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1044.13
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3cccc(O)c3)ccc21
InChIKey: GLRINCQTQWAOML-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 312.37, ALogP 4.37, HBA 4, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): O=C(NCc1ccc(B(O)O)cc1)c1cccc(OCc2ccccc2)c1
InChIKey: KNLGDMYWBWLWNZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)cccc1Cl)B(O)O
InChIKey: IFHQKFRCKDZQNV-ROUUACIJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 451.16
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: OJTKHYDQGCGNAT-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 316.38, ALogP 2.45, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(OC)ccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: XGCPQLVPLPQULB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.64, ALogP 4.77, HBA 7, HBD 1, PSA 70.83, QED 0.36
Compound (SMILES): C#CCN(C)C1CCc2ccccc2C1
InChIKey: RMYGVMSRTANHJY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAOA using kynuramine substrate by fluorescence spectrophotometry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 199.3, ALogP 2.11, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: XCRIZPKSGZTUPC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 787.02, ALogP 7.37, HBA 10, HBD 3, PSA 133.72, QED 0.08
Compound (SMILES): CCCCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UPGOUKRVZRGTDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7235 nM (pChEMBL 5.139999866485596)
Descriptors: MW 383.5, ALogP 3.27, HBA 7, HBD 2, PSA 111.38, QED 0.51
Compound (SMILES): CN(c1cnccc1SCc1ccccc1C(=O)[O-])c1ccc(C#N)c2ccccc12.[Na+]
InChIKey: TYGCJXYFVYSWNH-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 425.51, ALogP 5.86, HBA 5, HBD 1, PSA 77.22, QED 0.39
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1ccccc1Cl
InChIKey: XJJIUFAHMNFCQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.99, ALogP 5.35, HBA 5, HBD 1, PSA 58.36, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCN)NC1=O
InChIKey: OZZMWYUHMVMNLI-TXEWZTRESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 2009.45
Compound (SMILES): C=CC(=O)NCCCC(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: RTTXCTTXQLCPNH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate by colorimetric assay
Measurement: Ki = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 458.58, ALogP 1.82, HBA 5, HBD 1, PSA 90.03, QED 0.48
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCc3cccc(Br)c3)ccc12
InChIKey: KHSGGNATXZXDTA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.17, ALogP 2.56, HBA 3, HBD 2, PSA 74.95, QED 0.76
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2sccc12
InChIKey: USFOWTIMQWOQMO-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 367.45, ALogP 4.05, HBA 6, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): CC(O)c1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: XKWXNMWBYFXVMR-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 294.36, ALogP 2.75, HBA 4, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): [2H]C([2H])(c1c[nH]c2cccc(OC)c12)[C@H]1CCCN1C([2H])([2H])[2H]
InChIKey: XVPAPIVKCKOBKH-RPFVSKAASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in cells assessed as increase in calcium mobilization by Calcium-6 dye based FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): COCCn1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
InChIKey: WVRDRCYJXTWAPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.54, ALogP 2.31, HBA 6, HBD 1, PSA 83.46, QED 0.61
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(OC)c2)ccn1
InChIKey: WHMVCLXEHITTAR-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 388.47, ALogP 3.47, HBA 7, HBD 2, PSA 108.59, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)COC23C=CC(=O)C=C3)cc1
InChIKey: XXJKWYKORAOIFE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-PLGLDpaAR fluorescent substrate incubated for 2 hrs by microplate reader method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 319.34, ALogP 0.93, HBA 5, HBD 0, PSA 80.75, QED 0.81
Compound (SMILES): NC(=O)c1c(N)n(-c2cccc3[nH]nnc23)c2nc3ccccc3nc12
InChIKey: WYQWWGIVOOVASG-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.34, ALogP 1.53, HBA 7, HBD 3, PSA 141.39, QED 0.44
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(OC)cc2)n1
InChIKey: NRZKNRHRBIWCCU-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.38, ALogP 2.09, HBA 6, HBD 2, PSA 101.9, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: YDXNAHGNJVBWFQ-OCOZRVBESA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 442.68, ALogP 8.7, HBA 2, HBD 1, PSA 54.37, QED 0.12
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: ICNXQGIQKLFLOX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 588.69, ALogP 5.79, HBA 9, HBD 3, PSA 141.87, QED 0.1
Compound (SMILES): CC(=O)NC(CCCCNC(=O)c1cccc(I)c1)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: WHYOETRHRJHBTG-IKXKSZOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human MDM2 by using 5-FAM-PMDM6 by fluorescence polarization based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 2324.49
Compound (SMILES): C[C@@H](O)[C@@H]1CCc2c3c4c(c(O)c(O)c(C[C@@H](O)CC(=O)O)c4n21)C(=O)C=C3
InChIKey: FDYNSDOODQSYRY-LNLATYFQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp mediated doxorubicin resistance in human SW620/AD300 cells overexpressing P-gp in presence of doxorubicin measured after 52 hrs by MTT assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.39, ALogP 1.51, HBA 7, HBD 5, PSA 140.22, QED 0.49
Compound (SMILES): Cc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)cc1
InChIKey: KNFCMGBNRFGQAB-GASCZTMLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 321.43, ALogP 3.43, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): N#Cc1cc(NC(=O)c2ccc(N)c(S(N)(=O)=O)c2)ccc1F
InChIKey: XMSXUNXOLVCFSM-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 334.33, ALogP 1.18, HBA 5, HBD 3, PSA 139.07, QED 0.72
Compound (SMILES): C[C@@H]1CC[C@@]2(C)C3=C(CC[C@@H]2[C@@]1(C)C[C@H](O)C1=CC(=O)OC1O)OC1(CC3)C(=O)CC[C@@H]2[C@@](C)(C[C@H](O)C3=CC(=O)OC3O)[C@H](C)CC[C@]21C
InChIKey: CFENWGFHJZHHEX-IWCCXLCRSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of His6-tagged ENL YEATS domain (unknown origin) expressed in Escherichia coli BL21 DE3 and biotinylated H3K27ac peptide interaction using biotin-labeled peptide PRKQLATKAARK(Ac)SAPATGGVKKPH as substrate pretreated for 15 mins followed by substrate addition for 30 mins by AlphaScreen assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 696.88, ALogP 5.17, HBA 10, HBD 4, PSA 159.82, QED 0.27
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(SCCN)nc12
InChIKey: WPTKXNSXFLKMKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.54, ALogP 3.32, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(NC(=O)c4ccccc4)cc3)c2c1
InChIKey: HMMYZLXVHNXFOU-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.35, ALogP 4.45, HBA 4, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): Brc1nncs1
InChIKey: DQBCRVIBTFHJLM-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 225000 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 165.01, ALogP 1.3, HBA 3, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): CC(F)(F)c1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: FXBLRKJCYSRWFG-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 555.71, ALogP 5.81, HBA 5, HBD 2, PSA 79.26, QED 0.37
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: INVLGYOOKHRPFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): CN(C)c1ccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)cc1
InChIKey: BSIUGHGANJVKIH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 371.85, ALogP 4.69, HBA 5, HBD 2, PSA 53.08, QED 0.66
Compound (SMILES): Cc1cccc(CO[C@H]2CCCN(Cc3cc4ccc(Cl)cc4[nH]3)C2)n1
InChIKey: BKSVBMZEXVBOKL-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 369.9, ALogP 4.71, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): O=C(O)C12CC(CN3CCC[C@H](O[C@H](CO)c4cc(Cl)cc(Cl)c4)[C@@H]3c3ccccc3)(C1)C2
InChIKey: NUFMMTFQNSFHJT-LTFOVQEUSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 490.43, ALogP 5.5, HBA 4, HBD 2, PSA 70, QED 0.51
Compound (SMILES): CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@H]4CC(C)(C)Oc5ccccc54)cc32)C(=N)N1
InChIKey: ZSZSSSHEMYULPX-FCHUYYIVSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMX using DABCYL-HSFIQEGKEE-EDANS as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 504.63, ALogP 4.86, HBA 5, HBD 3, PSA 103.75, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: RYGQVUMXCKBWTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 548.57, ALogP 4.16, HBA 7, HBD 1, PSA 75, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2N)c(OC)c1
InChIKey: NICJGIQLCSNIEP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.3, ALogP 2.6, HBA 5, HBD 1, PSA 61.78, QED 0.79
Compound (SMILES): Cc1ccc([C@@H]2[C@H]3C=C(C=O)[C@@H](c4ccc(C)cc4)[C@H]([N+](=O)[O-])[C@@H]3C[C@]23C(=O)N(C)c2ccccc23)cc1
InChIKey: QTNBHZDGDVWLOZ-OVRIQYAISA-N
Target: NF-kappa-B essential modulator (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K9
Assay: Binding affinity to full-length human NEMO (1 to 419 residues) assessed as dissociation constant
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 506.6, ALogP 5.51, HBA 4, HBD 0, PSA 80.52, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: FWBQNSAFLJRMBB-IPWKZHGTSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1480.69
Compound (SMILES): CC1CC[C@@](CF)(c2cc(-c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: PYPTULRVNAIRKK-RXUIWSPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 395.36, ALogP 4.16, HBA 5, HBD 1, PSA 69.73, QED 0.79
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc3c(c2)CN(C2CC2)C3=O)c1OC
InChIKey: DUVMLRIBLIYHKV-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 555.6, ALogP 3.31, HBA 8, HBD 4, PSA 154.65, QED 0.31
Compound (SMILES): Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CNC=O)cc1
InChIKey: NBSWPCOVWWWQAK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 587.08, ALogP 3.98, HBA 9, HBD 2, PSA 118.42, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](c2ccccc2)NC1=O
InChIKey: OMGOBWUVBBDSDY-PTPGRJQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOP expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 699.81, ALogP 0.74, HBA 8, HBD 8, PSA 234.84, QED 0.17
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: GDDSKZQKRFOXKP-RBZFPXEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 553.65, ALogP 1.6, HBA 9, HBD 4, PSA 172.02, QED 0.31
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)s1
InChIKey: YXNBSYADRMCVPG-VIZOYTHASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 305.38, ALogP 2.28, HBA 4, HBD 3, PSA 87.71, QED 0.46
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3ccc(F)cc3)c2)c2c(=O)[nH]cnc21
InChIKey: PQTSGZDNKJSPGW-GZTJUZNOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.48, ALogP 4.23, HBA 6, HBD 2, PSA 116.46, QED 0.35
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(C(C)(C)C)CC3)nc12
InChIKey: TYEZOYJRIMAXMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 360.53, ALogP 3.35, HBA 5, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CCCC5)nc4)cc3c21
InChIKey: DOGAIAZHLPAWOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.57, ALogP 4.4, HBA 7, HBD 0, PSA 65.18, QED 0.39
Compound (SMILES): CN1CCN(Cc2cc(Nc3ccccc3)cc(-c3ccnc(NC(=O)C4CCOCC4)c3)c2)CC1
InChIKey: APODBSSKQRJPHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.63, ALogP 4.6, HBA 6, HBD 2, PSA 69.73, QED 0.51
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(OC)ccc5n4C)CCN(C2)[C@@H]13
InChIKey: GZIPIZQXYGKJCX-MKKLKVPQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT transfected in HEK cells using APP+ as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 324.47, ALogP 3.95, HBA 3, HBD 0, PSA 17.4, QED 0.83
Compound (SMILES): Cc1nc(-c2cnc(N3CCOCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: JBZDXFVDMRJXON-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 445.48, ALogP 2.56, HBA 9, HBD 1, PSA 111.05, QED 0.5
Compound (SMILES): C#CCOC1OC(=O)C(Cl)=C1N(CC(C)C)C1CCCCC1
InChIKey: RSKGPTCTZBCYBG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Antagonist activity at pig cerebral cortex CCK2 human by Packbard-Cobra counter analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.84, ALogP 3.26, HBA 4, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): Cc1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIKey: PEKRIZLXBVWBIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 363.51, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: PETRJICRTJMLFG-XMLDZNDQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.4053 nM (pChEMBL 9.390000343322754)
Descriptors: MW 375.45, ALogP 3.96, HBA 4, HBD 0, PSA 54.45, QED 0.35
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCC(C)CC4)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: RIGOENKYJWQXFU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 565.55, ALogP 8.16, HBA 5, HBD 1, PSA 58.87, QED 0.25
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)C2CCCCC2)c1
InChIKey: YZQYLOVOGNHZCO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.59, ALogP 4.98, HBA 3, HBD 2, PSA 61.44, QED 0.6
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccco4)nc31)[C@H](O)[C@@H]2O
InChIKey: SXOIUDJAEULCBB-CIZVZKTGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 544.57, ALogP 1.22, HBA 11, HBD 5, PSA 167.79, QED 0.21
Compound (SMILES): O=C(N1CCC(c2ccccc2)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: KKRCWEICXMGION-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 325.84, ALogP 4.39, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(c2nc(N)nc(NCCc3c[nH]c4ccccc34)n2)CC1
InChIKey: UYTFDTBLSZRMME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 12970 nM (pChEMBL 4.889999866485596)
Descriptors: MW 444.54, ALogP 2.92, HBA 8, HBD 3, PSA 108.22, QED 0.4
Compound (SMILES): CC(C)C[C@H](N)COc1ccc(-c2ccnc(NCc3ccccc3)c2)cc1
InChIKey: DVXZAURRVXUXBR-QFIPXVFZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.52, ALogP 5.11, HBA 4, HBD 2, PSA 60.17, QED 0.55
Compound (SMILES): CCN1C(=O)COc2c(CN3CCC(N4CCOCC4)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: NACHSLSMZHMOQM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 594.66, ALogP 4.22, HBA 9, HBD 1, PSA 92.29, QED 0.41
Compound (SMILES): CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCO)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: UCVBYLQLXFJUNC-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 613.59, ALogP 4.71, HBA 8, HBD 2, PSA 94.06, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: JGOVLTVDNDLBEO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 483.57, ALogP 6.01, HBA 5, HBD 1, PSA 84.67, QED 0.35
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3[nH]ccc3c2)[C@H]1NC(C)=O
InChIKey: ZBCUQLBQTCPYQV-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 3.12, HBA 4, HBD 4, PSA 103.45, QED 0.51
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3[nH]ncc23)n[nH]1
InChIKey: WNBOTPDRPIQGEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 354.81, ALogP 3.39, HBA 6, HBD 4, PSA 107.2, QED 0.44
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cc(C(F)F)c2c(N3CCNCC3)cccc21
InChIKey: WPIRCKBPZWEJGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 425.89, ALogP 3.88, HBA 5, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): CCc1c(-c2csc(N3CCN(Cc4n[nH]cc4C)CC3)n2)[nH]c(C)c1C(C)=O
InChIKey: KYSDHKMDVDJLFP-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 412.56, ALogP 3.57, HBA 6, HBD 2, PSA 80.91, QED 0.61
Compound (SMILES): CC1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIKey: DLRZRNVZLZEHEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 362.42, ALogP 0.67, HBA 7, HBD 2, PSA 121.52, QED 0.82
Compound (SMILES): CCCNNC(=O)c1cnc(NCc2ccc(Cl)cc2)nc1
InChIKey: RQEZFUGAHSAFPT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 319.8, ALogP 2.39, HBA 5, HBD 3, PSA 78.94, QED 0.54
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)N2CC(O)C2)C1
InChIKey: WPXKEUOWZWLSTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 330.39, ALogP 0.22, HBA 6, HBD 2, PSA 88.59, QED 0.84
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(=O)CN[C@@H](CCSC)C(=O)O
InChIKey: NSNVMFFYCCXTAU-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 518.62, ALogP 2.29, HBA 9, HBD 4, PSA 138.88, QED 0.27
Compound (SMILES): O=C(CCCCCCn1c(C(=O)NC2C3CC4CC(C3)CC2C4)cc2ccc(Br)cc21)NO
InChIKey: HMFZAXPQDFTGRJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 516.48, ALogP 5.41, HBA 4, HBD 3, PSA 83.36, QED 0.24
Compound (SMILES): CC(=O)c1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(F)cc5)c4c3c2)cc1
InChIKey: KMCWQXGRNJJTRS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 303.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.44, ALogP 5.89, HBA 4, HBD 0, PSA 47.78, QED 0.36
Compound (SMILES): CC(=O)NNC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IRVUXRGMYXKVHJ-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C] labeled AMG accumulation incubated for 15 mins
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 500, ALogP 2.38, HBA 7, HBD 5, PSA 115.98, QED 0.32
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)c(F)c1
InChIKey: MWKNAMAVUZDWCM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 573.59, ALogP 8.05, HBA 5, HBD 1, PSA 50.38, QED 0.18
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H]2C[C@@H]2C(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: KBKHULLGXKATKS-CEXWTWQISA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 468.99, ALogP 2.62, HBA 6, HBD 2, PSA 90.46, QED 0.68
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2)n1)C1(c2ccccc2F)CC1
InChIKey: RYCIUDILOBGQMN-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.36, ALogP 3.68, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: NISFDVKKOILICU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/G1/S-specific cyclin-D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin D1 (unknown origin) expressed in Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 431.57, ALogP 4.35, HBA 7, HBD 3, PSA 105.4, QED 0.28
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: ZYSKXRAGBGLELB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 7.92 nM (pChEMBL 8.100000381469727)
Descriptors: MW 694.62, ALogP 5.45, HBA 11, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): CCCCN(CCOc1cccc2c(OC(=O)N(C)C)cccc12)CCC1CCCCCC1
InChIKey: HPKITNCURKBAEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 454.66, ALogP 6.74, HBA 4, HBD 0, PSA 42.01, QED 0.35
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2OC2CC2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
InChIKey: FHFGIQVMSSJKET-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF
Measurement: IC50 = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 841.92, ALogP 4.26, HBA 11, HBD 6, PSA 221.03, QED 0.06
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(-c4cccnc4)cc3)c2c1
InChIKey: RRTWLPROTHIDRO-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 316.32, ALogP 4.26, HBA 4, HBD 1, PSA 76.22, QED 0.61
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccc([N+](=O)[O-])cc4)nc3c(N)n2)cc1
InChIKey: SYVSMGXRSLWUDV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.35, ALogP 2.05, HBA 9, HBD 1, PSA 130.58, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(COc2cccc(/C=C/[N+](=O)[O-])c2)nc1
InChIKey: LUHFXBOCIVKPDT-CMDGGOBGSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 328.32, ALogP 3.08, HBA 6, HBD 0, PSA 91.56, QED 0.44