lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1C(=O)N(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: XVUYJLNRCGTERH-ZYALHISHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1251.26
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3cncc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: PTAFEOBWCAQDQZ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 483.55, ALogP 2.55, HBA 9, HBD 2, PSA 148.95, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: HAEFJVPMEPTGPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 319.37, ALogP 3.36, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): CCCCCc1cc(O)c(NS(=O)(=O)c2cccc3cccnc23)c(O)c1
InChIKey: VNJRUSGYZSMBHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells incubated for 1 hr by Fluo-4 AM dye based microscopic analysis
Measurement: EC50 = 36410 nM (pChEMBL 4.440000057220459)
Descriptors: MW 386.47, ALogP 4.18, HBA 5, HBD 3, PSA 99.52, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4(F)F)cn3)CC2)cc1
InChIKey: GLKJXMSLKUEYGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.65, ALogP 4.34, HBA 7, HBD 1, PSA 115.63, QED 0.38
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1cc(Cl)ccc1Cl)C2
InChIKey: CYWVOLVDUXGRFG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.35, ALogP 3.58, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): O=C1CCC(NC(=O)c2cc(F)c(F)c(F)c2F)C(=O)N1
InChIKey: HOAHVHODYFOOBF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 304.2, ALogP 0.78, HBA 3, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): COc1cccc(C(c2ccc(OC(F)(F)F)cc2)N2CCN(c3cnccn3)CC2)c1O
InChIKey: CQAQJIOQSCHIBX-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 460.46, ALogP 4, HBA 7, HBD 1, PSA 70.95, QED 0.6
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: RIQRTTNBTVNSSP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of Sirtuin-1 (unknown origin) incubated for 30 mins by luminogenic SIRT-Glo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.32, ALogP 3.28, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): CC(C)=C1CC(CO)(CO)OC1=O
InChIKey: IVHOPAKFMXWYLY-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdelta C1B domain (231 to 281 residues) (unknown origin) by 6-methoxynaphthalene DAG lactone probe based fluorescence quenching assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 186.21, ALogP -0.01, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccccc4C#N)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: CFEHMKJYMWXXNH-RUZDIDTESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 535.65, ALogP 4.31, HBA 9, HBD 1, PSA 99.31, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4cn(C)nc4n3)c2)cc1F
InChIKey: DOEVOUJPCNVYDL-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 566.38, ALogP 2.48, HBA 9, HBD 6, PSA 209.02, QED 0.17
Compound (SMILES): Cc1nonc1NC(=O)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: OBTUAAVPAHPUOK-GZMMTYOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.3, ALogP 2.21, HBA 5, HBD 1, PSA 84.15, QED 0.82
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VQYUBGHITPIVIT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 45 mins by Kinase-Glo Max assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 421.46, ALogP 4.13, HBA 6, HBD 1, PSA 81.81, QED 0.47
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WHPORTUXBLFUPA-FYVPPRJRSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): COc1cn([C@@H](CCOC(F)(F)F)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: YNXCWDXRPDZZLO-FQEVSTJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 549.89, ALogP 4.85, HBA 7, HBD 2, PSA 130.65, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/C2CCNCC2)[C@@H](O)[C@H]1O
InChIKey: PWDAEZLLDYCGNZ-HPKOLVLGSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.3, ALogP 0.95, HBA 8, HBD 4, PSA 118.45, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccc(N)cc5)c4)c3c2)c1
InChIKey: YMXSBYQVAJPRMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 1848 nM (pChEMBL 5.730000019073486)
Descriptors: MW 516.56, ALogP 5.06, HBA 6, HBD 4, PSA 142.86, QED 0.24
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)/C=C/C(=O)c3ccccc3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: YGLHLIODDXJGFV-BUHFOSPRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 279.2 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.6, ALogP 5.07, HBA 7, HBD 2, PSA 101.8, QED 0.24
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CNC5CCCC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: QXNQNDZURHUASP-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 546.68, ALogP 4.82, HBA 10, HBD 2, PSA 121.54, QED 0.39
Compound (SMILES): CCc1c(C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)oc2ccccc12
InChIKey: ITAGGVCDQOKPDL-CSKARUKUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.33, ALogP 4.51, HBA 5, HBD 1, PSA 93.58, QED 0.32
Compound (SMILES): C[C@@H]1C[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1C
InChIKey: WZNBROSXRNFARP-IBGNWTHFSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.53, ALogP -0.37, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: KWANCUULGHTJJO-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged recombinant SARS-CoV-2 nsp14 RNA cap N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins by filter binding assay based liquid scintillation counter analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 466.55, ALogP -0.26, HBA 11, HBD 4, PSA 165.48, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(CNc2n[nH]c3ccccc23)cc1
InChIKey: HUPMTHOUFSNQRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.85, ALogP 5.08, HBA 3, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): COc1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccnnc3)nn2)c1
InChIKey: HWHSJGJICXQOOU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 351.32, ALogP 1.89, HBA 7, HBD 2, PSA 127.19, QED 0.71
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: REKLCXXJHWMMFP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.56, ALogP 6.33, HBA 7, HBD 1, PSA 91.02, QED 0.24
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CCC1CC1
InChIKey: POPCEFBMGMRZJG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 464.5, ALogP 1.96, HBA 5, HBD 1, PSA 95.48, QED 0.6
Compound (SMILES): CCC[C@@H](CCNC(C)=O)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: FMUONUOYVBPZQE-QFIPXVFZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 524.67, ALogP 2.84, HBA 10, HBD 4, PSA 141.24, QED 0.27
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CCC3(CCOCC3)C2)c(F)c1
InChIKey: ALFZBAFPSSHPKA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.47, ALogP 4.73, HBA 4, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): O=C(Cn1c(=S)[nH]c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: YBWVSRQTZOCQOW-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 317.8, ALogP 3.99, HBA 3, HBD 2, PSA 49.82, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(O)c(O)cc3[nH]2)cc1
InChIKey: XLVYJZFEDCCNBE-ABYGYWHVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 581.69, ALogP 3.64, HBA 7, HBD 5, PSA 152.19, QED 0.16
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(OCc5ccccc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: WWBZGHSCYIVILZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.58, ALogP 6.93, HBA 6, HBD 1, PSA 78.13, QED 0.23
Compound (SMILES): O/N=C/c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: VODXZJPMBCMFBW-RPPGKUMJSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.33, ALogP 5.42, HBA 7, HBD 1, PSA 80.6, QED 0.21
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Cc5ccccc5)c4)c3c2)c1
InChIKey: ABRUIDQECOUGOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 7352 nM (pChEMBL 5.130000114440918)
Descriptors: MW 500.56, ALogP 5.02, HBA 5, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cccc([N+](=O)[O-])c2)c(C(F)(F)F)c1
InChIKey: IJAYAXNUUROFJP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.3, ALogP 4.86, HBA 3, HBD 1, PSA 80.44, QED 0.61
Compound (SMILES): NCCC(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MESAVOLQOCRHDN-QJYUSYPVSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibition of Listeria monocytogenes NADK1 expressed in Escherichia coli assessed as inhibition constant measured every 32 secs for 32 mins by fluorescence based analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 697.67, ALogP -4.73, HBA 20, HBD 9, PSA 334.28, QED 0.07
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)n1ccc2ccncc21
InChIKey: FGKWBFVSJFNNCD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 307.14, ALogP 3.74, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): CCN1CCN(C(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1
InChIKey: NCOGAYWUUOMMOT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 604.94, ALogP 6.69, HBA 4, HBD 0, PSA 60.93, QED 0.26
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2s1)c1ccccc1Cl
InChIKey: TZXPRYVJWAGMIH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.89, ALogP 4.59, HBA 3, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)NC(=O)c2cc3cc(Oc4ccc(Cl)c(Cl)c4)ccc3[nH]2)cc1
InChIKey: XEMGDDLDXJGHQC-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 533.39, ALogP 5.56, HBA 6, HBD 2, PSA 114.56, QED 0.3
Compound (SMILES): Nc1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: UBTICRFFJYPZPY-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 482.43, ALogP 2.47, HBA 9, HBD 4, PSA 180.63, QED 0.13
Compound (SMILES): Cc1cccc(C2c3ccsc3CCN2C(=O)NCCCC(C)C)n1
InChIKey: KGLIOSXGFMKVLF-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 357.52, ALogP 4.54, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCNC1)S(=O)(=O)c1ccc(NO)cc1
InChIKey: OGKBGZFAIDDNIT-FGCOXFRFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 504.65, ALogP 1.83, HBA 7, HBD 5, PSA 131, QED 0.28
Compound (SMILES): CC1=NN(c2ccc(C(=O)N(C)C)cc2)C(=O)/C1=C\c1ccc[nH]1
InChIKey: FOTLRFYIZPFFPT-WJDWOHSUSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 322.37, ALogP 2.52, HBA 3, HBD 1, PSA 68.77, QED 0.88
Compound (SMILES): COCCn1c(C(=O)O)c2c3ccc(Cl)c(c31)-c1c(cnn1C)CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCC2
InChIKey: ZWBLHHSLRHDXJS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) from MCL-1 (unknown origin) assessed as inhibition constant incubated for 60 mins by HTRF assay
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 702.25, ALogP 7.61, HBA 9, HBD 1, PSA 96.33, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(N[C@H]4C[C@H](O)C4)c23)ccc1N(C)CCN(C)C
InChIKey: MINQSXMWMZOXDU-HZCBDIJESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 526.64, ALogP 4.61, HBA 8, HBD 3, PSA 106.76, QED 0.26
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(NCCCCC(=O)NO)c12
InChIKey: PCIJDRIUPCGVKZ-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 infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 424.46, ALogP 3.48, HBA 8, HBD 4, PSA 138.19, QED 0.19
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1ccc3ccccc3c1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: GZEDEKFDZMUCGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.58, ALogP 4.46, HBA 5, HBD 1, PSA 91.72, QED 0.4
Compound (SMILES): CC(C)(C)n1nc(-c2nc3ccccc3[nH]2)cc1-c1ccccc1
InChIKey: WYYUNVQLBUGNRZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 49.21 nM (pChEMBL 7.309999942779541)
Descriptors: MW 316.41, ALogP 4.85, HBA 3, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N([C@H](C[C@@H](C(=O)O)N3C(=O)S/C(=C\c4ccc(OC)cc4)C3=O)C(=O)O)C2=O)cc1
InChIKey: KRAZRJSGPFUTIA-GXAXEPTESA-N
Target: 4-hydroxy-tetrahydrodipicolinate synthase 1, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LZX6
Assay: Inhibition of Arabidopsis thaliana DHDPS1
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 598.61, ALogP 3.77, HBA 10, HBD 2, PSA 167.82, QED 0.38
Compound (SMILES): O=C(CCCc1cccs1)NCc1ccccc1
InChIKey: KTAGDLQXSXQTND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.37, ALogP 3.39, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): OC[C@H]1N[C@H](CCCCCCCc2ccccc2)[C@@H](O)[C@@H]1O
InChIKey: JCFBWGFYPXOEKF-BRSBDYLESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 307.43, ALogP 1.62, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)O)c2)c(Cl)c1Cl
InChIKey: FHELOYHSXGEZEH-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 419.26, ALogP 5.16, HBA 3, HBD 3, PSA 91.42, QED 0.51
Compound (SMILES): Cc1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: ATDPSSSBWRYFBA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 213.22, ALogP 2.46, HBA 3, HBD 0, PSA 49.57, QED 0.73
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC(O)C(C)(C)O)c(O)c1C(=O)O
InChIKey: DXMRIITZCLCWPZ-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo4-AM dye based assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 394.51, ALogP 3.93, HBA 5, HBD 5, PSA 118.22, QED 0.29
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3cccnc3)n2)cc1OC
InChIKey: COAXXBOBUVTXEP-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.37, ALogP 2.12, HBA 7, HBD 1, PSA 99.37, QED 0.69
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@@H](C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIKey: LQSRIPAMJVTBAV-HXUWFJFHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 500.6, ALogP 5.01, HBA 7, HBD 1, PSA 75.94, QED 0.37
Compound (SMILES): COc1cccc(N2CCN(c3ccc4c(N)nncc4c3)CC2)c1
InChIKey: LZFMBCPIMQDQKP-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.41, ALogP 2.55, HBA 6, HBD 1, PSA 67.51, QED 0.79
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4CCN(CC(F)F)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: NECXRLQHYLEXMB-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 520.54, ALogP 0.13, HBA 11, HBD 4, PSA 156.58, QED 0.34
Compound (SMILES): Cc1[nH]c(-c2cccc(N)c2)c2c1C(=O)CCCC2
InChIKey: FRCOUOQCUILHQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromo domain 1 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 1914 nM (pChEMBL 5.71999979019165)
Descriptors: MW 254.33, ALogP 3.48, HBA 2, HBD 2, PSA 58.88, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCCN(S(=O)(=O)CC(=O)O)C3)cc1C#N
InChIKey: TTYSPSLYQFEUEO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 458.54, ALogP 3.09, HBA 6, HBD 1, PSA 116.93, QED 0.65
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2N(CCCl)CCCl)CC1
InChIKey: NEXCVAGOUWBJDD-ZHACJKMWSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT preincubated for 5 mins followed by NAM addition measured for 15 mins by fluorescence based assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 531.53, ALogP 5.22, HBA 4, HBD 1, PSA 65.54, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3nn(C)c4ccccc34)c(C)nc12
InChIKey: VVPICUTWCIWVLI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 523.38, ALogP 4.61, HBA 8, HBD 2, PSA 114.93, QED 0.33
Compound (SMILES): O=C(NN1CCOCC1)c1ccc(CNc2n[nH]c3ccccc23)cc1
InChIKey: BEDUACGTRWXVSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8534 nM (pChEMBL 5.070000171661377)
Descriptors: MW 351.41, ALogP 2.15, HBA 5, HBD 3, PSA 82.28, QED 0.66
Compound (SMILES): CN1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: VNAAWVBBZWQVDU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 511.47, ALogP 5.9, HBA 7, HBD 3, PSA 78, QED 0.36
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CC(F)(c2ccccc2)C1
InChIKey: XNFOVRWWNWNLRB-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.48, ALogP 2.56, HBA 7, HBD 2, PSA 110.44, QED 0.62
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)n1ccc2c(Cl)ncnc21
InChIKey: UKOHSUSNXIUBFW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.57, ALogP 3.79, HBA 5, HBD 1, PSA 68.01, QED 0.68
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(Cl)cc1Cl
InChIKey: PEHVAMXPHNBMGZ-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 382.27, ALogP 3.64, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnc(C5CC5(F)F)o4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: DUUHHWSIWJKYEI-GFOWMXPYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 533.54, ALogP 4.52, HBA 9, HBD 4, PSA 138.09, QED 0.26
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@H]3O)cnn12
InChIKey: HWIBSYLXLSDVCS-GOEBONIOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.45, HBA 10, HBD 4, PSA 138.47, QED 0.34
Compound (SMILES): Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)nc1[C@H](C)O
InChIKey: TXMAGXRBNNNWFW-RYUDHWBXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO and CoQ6 as substrate by DCIP dye based spectrophotometric analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 503.86, ALogP 5.75, HBA 5, HBD 2, PSA 76.38, QED 0.42
Compound (SMILES): CN1CCC=C(c2n[nH]c3c(Cl)ccc(F)c23)C1
InChIKey: FNKNXXOTYSIXJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 265.72, ALogP 3.07, HBA 2, HBD 1, PSA 31.92, QED 0.86
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)cc2C2CCCCC2)c1
InChIKey: PMDKZSIEKIDBOT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.84, ALogP 4.64, HBA 2, HBD 0, PSA 36.17, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)ccc2=O)cc1
InChIKey: YLEHYKBGICBNST-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 796.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.45, ALogP 4.69, HBA 6, HBD 2, PSA 99.24, QED 0.39
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)CCCN6)c4)C3)c2)CC1.Cl.Cl.Cl
InChIKey: ILWMTRPTBHDAOA-DOTPTTDOSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 538.7, ALogP 4.35, HBA 6, HBD 2, PSA 80.81, QED 0.5
Compound (SMILES): O=c1n(/C=C/S(=O)(=O)c2ccccc2)nnn1-c1cccnc1
InChIKey: DNEFQSAZQXHQRP-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.34, ALogP 0.73, HBA 8, HBD 0, PSA 99.74, QED 0.7
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2C1CC1
InChIKey: LCWOWEHYQQINPR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 13340 nM (pChEMBL 4.880000114440918)
Descriptors: MW 403.87, ALogP 4.01, HBA 5, HBD 1, PSA 92.55, QED 0.47
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)C[C@H]3C)nc12
InChIKey: FDWVUFBIHGGQCA-OAHLLOKOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 575.52, ALogP 6.8, HBA 8, HBD 1, PSA 91.93, QED 0.26
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4Cl)c23)C1
InChIKey: FRBVUOIUPMIQTN-CMPLNLGQSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 401.3, ALogP 3.98, HBA 5, HBD 2, PSA 94.62, QED 0.68
Compound (SMILES): CCc1cccc(CC)c1NC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIKey: WDRGYOXSSAYSIK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.52, ALogP 3.38, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CCCC2=O)cc1
InChIKey: CYHSUTOUGLUUPG-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 487.56, ALogP 2.2, HBA 8, HBD 1, PSA 110.81, QED 0.45
Compound (SMILES): COc1ccc(-c2sc(NC(=O)Cc3ccccc3)nc2C)cc1NS(=O)(=O)c1ccccc1F
InChIKey: DEQXSZKUWVUMDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.6, ALogP 5.25, HBA 6, HBD 2, PSA 97.39, QED 0.34
Compound (SMILES): Cc1cccc(C(=O)NCCN(C(=O)C(F)(F)F)c2cccc(NS(=O)(=O)c3cc(C(=O)N(C)C)c4ccc(C(=O)N(C)C)ccc3-4)c2)c1
InChIKey: AWYFITISVGICNY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 697.74, ALogP 4.63, HBA 6, HBD 2, PSA 136.2, QED 0.25
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1ccnn1C.Cl
InChIKey: DRQGRGUNXOJFTE-OZYANKIXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 410.47, ALogP 3.55, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): CN1CCC[C@@H]1c1nc2ccc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1
InChIKey: UBWMPTTXZMCJME-LJQANCHMSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.45, ALogP 3.47, HBA 5, HBD 2, PSA 78.84, QED 0.58
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCCCc1ccccc1C(F)(F)F
InChIKey: AOZPGRMSCMNPFA-RBSFLKMASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Binding affinity to human lysosomal acid alpha-glucosidase assessed as inhibition constant incubated for 30 mins by fluorescence based spectrophotometry
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.35, ALogP 1.43, HBA 4, HBD 3, PSA 63.93, QED 0.69
Compound (SMILES): Fc1ccc(C(CCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: VIAPQULLTSDNJY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5000.35 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.34, ALogP 4.45, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): CC[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: MFLKPCAUPXBTPC-IUIMMGEKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.39, ALogP 1.48, HBA 6, HBD 3, PSA 86.61, QED 0.75
Compound (SMILES): CCCCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: DLDYOMRJCIUSIG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 466.51, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.54
Compound (SMILES): Fc1cc(Cl)ccc1COc1ncc(F)c(N2CCC3(CC2)CC3c2ccc3cccnc3n2)n1
InChIKey: SRLUSRJVJXAEHY-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) expressed in CHO cells in presence of BETP by cAMP assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 493.95, ALogP 5.7, HBA 6, HBD 0, PSA 64.03, QED 0.35
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC3CCNCC3)cn2)c1
InChIKey: NHHGSSKZEUPLOP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 using 14C decanoyl-CoA as a substrate pre incubated for 2 hrs followed by substrate addition measured after 40 mins by Trilux Microbeta reader analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 420.47, ALogP 2.61, HBA 8, HBD 2, PSA 111.15, QED 0.6
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccc(F)cc4F)n3)cc21
InChIKey: VNBUMPKKSKKWCI-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 493.47, ALogP 3.67, HBA 9, HBD 4, PSA 138.09, QED 0.3
Compound (SMILES): CCCC(=O)N1CCCC(CNS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1
InChIKey: MBHLMALVPHBJJZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.66, ALogP 4.72, HBA 4, HBD 2, PSA 95.58, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: KXHUDDYEQUSAND-IBGZPJMESA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 518.56, ALogP 4.07, HBA 7, HBD 4, PSA 164.4, QED 0.27