lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: KRQPXHDSQCRDRY-HXUWFJFHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.57, ALogP 4.09, HBA 5, HBD 3, PSA 87.38, QED 0.37
Compound (SMILES): COc1cccnc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: PXKVPDXVGUNFMG-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 422.51, ALogP 2.69, HBA 7, HBD 3, PSA 104.82, QED 0.36
Compound (SMILES): CC(=O)NC1CC/C=C\CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MKPZBLUWHPBUCI-OEHYTPSWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1892.2
Compound (SMILES): COc1ccc(-n2cc(O)c(=O)cc2C)cc1
InChIKey: YFRNDYHCLKFYIO-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 231.25, ALogP 1.86, HBA 4, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): O=C(O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIKey: YKNSJAKLAKAVKH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 422.64, ALogP 3.01, HBA 5, HBD 4, PSA 123.93, QED 0.56
Compound (SMILES): CC(=O)N1CC2CC(c3ccc(CCOc4cccc(OC(F)(F)F)c4)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2
InChIKey: LPOBPKULTJYKLH-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 607.67, ALogP 5.25, HBA 5, HBD 1, PSA 71.11, QED 0.34
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl
InChIKey: ZJOCZFBHDVFDAF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 444.96, ALogP 3.83, HBA 7, HBD 0, PSA 51.47, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: BAIXDTONAFBRQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 534.1, ALogP 7.74, HBA 4, HBD 1, PSA 45.23, QED 0.28
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccc(O)cc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: NJCRCJFILSRBTC-SIHBAMTISA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 445.52, ALogP 3.16, HBA 6, HBD 4, PSA 107.61, QED 0.35
Compound (SMILES): COc1cccc(CNCc2ccc(/C=C/C(=O)NO)cc2)c1
InChIKey: YUQOPOSXZAPAHJ-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 312.37, ALogP 2.5, HBA 4, HBD 3, PSA 70.59, QED 0.42
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)/C=C/c3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: RPBOIJRVAJKCSF-SDNWHVSQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.45, ALogP 4.87, HBA 8, HBD 1, PSA 116.19, QED 0.27
Compound (SMILES): CO[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1
InChIKey: KLQLQDLJJUAEGT-GDBMZVCRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (63 to 669 residues) preincubated for 15 mins using 50 mM glutamine as substrate by resorufin dye based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.49, ALogP 2.35, HBA 9, HBD 2, PSA 105.16, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl
InChIKey: ZDBDVXZNTKJMHZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476.52, ALogP 3.52, HBA 7, HBD 1, PSA 107.19, QED 0.6
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCOCC4)c4ncnc(N)c34)ccc2n1
InChIKey: DLTOWLQGMKBWAV-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.47, ALogP 3.45, HBA 8, HBD 1, PSA 100.97, QED 0.54
Compound (SMILES): Cc1cc(C(=O)NCc2cccc(C(=O)O)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: YQRFKWBZYZPURV-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 438.55, ALogP 3.92, HBA 6, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): N#Cc1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COCC3)c(F)c1
InChIKey: YJVGISWUWWGULL-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.35, ALogP 0.5, HBA 7, HBD 3, PSA 141.65, QED 0.66
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C(C)(C)C)c(NC5(C)CC5)nc34)[nH]c21
InChIKey: UDGYUGQHPSWDMW-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 405.5, ALogP 3.92, HBA 5, HBD 3, PSA 91.81, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NCCN4CCOCC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: NCCZKHZUPCPIOT-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 585.68, ALogP 2.3, HBA 10, HBD 3, PSA 132.39, QED 0.36
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccnc4)ccc3s1)C[C@H](C)N[C@@H]2C
InChIKey: KOPGAENRAQJINH-DLBZAZTESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 521.71, ALogP 5.25, HBA 8, HBD 3, PSA 88.17, QED 0.26
Compound (SMILES): Nc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)cc1
InChIKey: GOWLCEQWOYBWGX-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS1 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 280.29, ALogP 2.21, HBA 5, HBD 2, PSA 94.03, QED 0.72
Compound (SMILES): COC(=O)c1cnc(N)c(C#Cc2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc2C)c1
InChIKey: DVOYCKKUVRPZBK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 445.48, ALogP 3.43, HBA 7, HBD 2, PSA 112.77, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2nnc(-c3cccnc3)o2)cc1
InChIKey: YFBISEKFVQLWPM-LZYBPNLTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 295.26, ALogP 2.79, HBA 7, HBD 0, PSA 107.31, QED 0.42
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2c(C)n(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1
InChIKey: BEEWYYBUVYXWGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 3.84, HBA 5, HBD 2, PSA 96.85, QED 0.54
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS3(=O)=NCCCCN3C(N)=N2)c1
InChIKey: BDYVDSYSQZOWID-LJPZCQIFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amyloidbeta 40 level incubated for 18 to 20 hrs by AlphaLISA Assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.55, ALogP 2.68, HBA 7, HBD 2, PSA 136.83, QED 0.71
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JJWOITPMMIENLI-NIKBJLPMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 690.48, ALogP -1.4, HBA 20, HBD 7, PSA 309.42, QED 0.09
Compound (SMILES): CCn1cncc1-c1c[nH]c2cc(F)ccc12
InChIKey: CHAJDPQKGNVBRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 229.26, ALogP 3.19, HBA 2, HBD 1, PSA 33.61, QED 0.72
Compound (SMILES): CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: UDWAUOLZSLSJDW-MRXNPFEDSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 456.68, ALogP 5.51, HBA 6, HBD 2, PSA 57.26, QED 0.47
Compound (SMILES): CC1(C)C(N)=Nc2cc(OCCCN3Cc4ccc(OCc5cn(CCC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21
InChIKey: FUNYEINMYOUMKK-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 738.98, ALogP 5.83, HBA 11, HBD 1, PSA 123.57, QED 0.17
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIKey: LAJAAZMLLWPYKV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 468.56, ALogP 4.11, HBA 9, HBD 2, PSA 110.51, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): CN[C@H]1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C[C@@H]1F
InChIKey: SQZSNZZALOBTRY-IRXDYDNUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.53, ALogP 3.18, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): c1ccc(-c2nc3ccc(N4CC5CC4CN5)nn3c2-c2ccncc2)cc1
InChIKey: LOQNSWCDIPVRJS-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein as substrate after 2 hrs in presence of [33P]-ATP by scintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 368.44, ALogP 3.01, HBA 6, HBD 1, PSA 58.35, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: HSPILHIHSCKLDZ-FQEVSTJZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.5, ALogP 2.8, HBA 5, HBD 4, PSA 133.47, QED 0.33
Compound (SMILES): CS(=O)(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIKey: SUJUXKUBROGCLA-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.83, ALogP 3.66, HBA 7, HBD 3, PSA 144.56, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc3c(=O)oc4ccccc4c3n2)cc1
InChIKey: RXOJHCKBULWXOV-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 diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 356.36, ALogP 2.39, HBA 7, HBD 0, PSA 91.4, QED 0.52
Compound (SMILES): COc1cc(C(=O)NCC(N)=O)ccc1-c1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC
InChIKey: PHSXMIXHXCWVNL-LOSJGSFVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 558.68, ALogP 4.44, HBA 6, HBD 2, PSA 123.32, QED 0.37
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C
InChIKey: SVEGMNKHZVDHDG-BMYMHALSSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Inhibition of recombinant human UGT1A1 using bilirubin as substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 852.05, ALogP 5.33, HBA 11, HBD 5, PSA 203.31, QED 0.05
Compound (SMILES): CCC(=O)Nc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: VOEYLXRKOHJIJY-UQIIZPHYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat mu-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 459.59, ALogP 4.13, HBA 4, HBD 4, PSA 104.45, QED 0.39
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Cl)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QNNLWBCXVKKVRW-PGGKNCGUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 483.38, ALogP 2.76, HBA 5, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): CC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@](C)(CCCNC(C)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: NMNCKBKWMBWOOE-LGTFXFRXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1837.16
Compound (SMILES): CCC(C)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: OOIMBHDHFXDSGP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2/Gbeta1gamma2
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 250.35, ALogP 0.72, HBA 6, HBD 1, PSA 71.17, QED 0.85
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3Cl)o2)C1
InChIKey: IECNNNRBHMUSQA-UMMGLKEPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as residual binding preincubated for 4 hrs followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 361.83, ALogP 2.83, HBA 5, HBD 3, PSA 86.86, QED 0.54
Compound (SMILES): COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: HSVRUECLQUGTDS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 489.58, ALogP 6.46, HBA 6, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): CCn1c(SCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)nc2cc(OC)ccc2c1=O
InChIKey: MUTSCGGZWZWVHL-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His-tagged HDAC1 (482 residues) expressed in baculovirus infected insect cells using FLUOR DE LYS SIRT1 as substrate incubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.6, ALogP 4.95, HBA 7, HBD 2, PSA 99.24, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)c(=O)[nH]c1c(C)cc(O)c(-c3ccc([C@@H](C)N(C)C)cc3)c12
InChIKey: NHJDVNUQBCIRCJ-MRXNPFEDSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 6415 nM (pChEMBL 5.190000057220459)
Descriptors: MW 386.5, ALogP 5.29, HBA 3, HBD 2, PSA 56.33, QED 0.47
Compound (SMILES): COc1ncccc1NS(=O)(=O)CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12
InChIKey: JOGLPCJDVBIZEW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 599.33, ALogP 4.9, HBA 8, HBD 1, PSA 99, QED 0.29
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccc(OCCCCN2CCc3ccccc3C2)cc1O
InChIKey: NQFHMBDPSBUHPJ-NTCAYCPXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 457.57, ALogP 5.51, HBA 5, HBD 1, PSA 59, QED 0.25
Compound (SMILES): Cc1c(C(=O)N2CCN(C3COC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UTKSXTXQCHZYSH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.41, ALogP -0.33, HBA 8, HBD 1, PSA 100.76, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(S(=O)(=O)NCCCCCCN=C=S)cc3)nc2n1C1CCCC1
InChIKey: JMMUQUKOEOPQHB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 569.76, ALogP 4.93, HBA 9, HBD 2, PSA 121.58, QED 0.17
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccc(O)cc3)ccc2n1
InChIKey: FZCOAJMPGOIPCG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate
Measurement: IC50 = 1576 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.28, ALogP 1.64, HBA 7, HBD 4, PSA 122.97, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(CCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: WEYQHDMGURKOGT-SCFUHWHPSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.48, ALogP -0.97, HBA 11, HBD 4, PSA 188.7, QED 0.35
Compound (SMILES): Cc1oc(C)c(-c2ccc(N(CC(C)C)C3CCCCC3)c(Nc3nc(C4CC4)ns3)c2)c1C(=O)O
InChIKey: OWWBJTKMVUCCOE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 508.69, ALogP 7.53, HBA 7, HBD 2, PSA 91.49, QED 0.31
Compound (SMILES): CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cc2cc(CN(C)C)oc2c(Cl)c1C
InChIKey: LICNYDGOPCLPKU-OAQYLSRUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 550.08, ALogP 6.77, HBA 7, HBD 1, PSA 88.69, QED 0.22
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCC3(CC2)CN(c2ccccc2)C(=O)C(C)O3)c1
InChIKey: GFMRIFXLIUPAFX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 421.54, ALogP 3.47, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): C[C@H](Cc1cc2c(cc1O)OCO2)[C@H](C)Cc1cc2c(cc1O)OCO2
InChIKey: INGQRUQCHRFZGR-VXGBXAGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 Protease
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 358.39, ALogP 3.61, HBA 6, HBD 2, PSA 77.38, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): NC[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(Cc4ccc(-c5ccccc5)cc4)c3c2)C1
InChIKey: YETKNXSUIXFREC-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 453.54, ALogP 4.2, HBA 5, HBD 2, PSA 88.56, QED 0.46
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)cc3n2)cc1Cl.Cl.Cl
InChIKey: KIUSUQUTQISPLG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 400.91, ALogP 3.85, HBA 6, HBD 1, PSA 65.02, QED 0.7
Compound (SMILES): C[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XTAMKZXAJQJKNC-FLEXGONJSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.64, ALogP 6.11, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN(Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1)C(C)C
InChIKey: UWEURTIPLDMYQT-VHEBQXMUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.74, ALogP 6.87, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): N[C@H]1CC[C@H](S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: RWIMJVNJGHMMOP-CTYIDZIISA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 396.51, ALogP 1.35, HBA 6, HBD 2, PSA 118.53, QED 0.78
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=C\c6ccc(Cl)cc6Cl)/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: ACPQNTGUUXXCNS-WKLHYNPZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 667.77, ALogP 9.57, HBA 3, HBD 4, PSA 111.56, QED 0.11
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(CC(=O)O)cc2)n1)[C@@H](CC)N(O)C=O
InChIKey: HKZWVYVISBVNTQ-NFBKMPQASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.58, ALogP 3, HBA 6, HBD 4, PSA 148.93, QED 0.1
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)CCCCNCc1cc(Cl)c2cccnc2c1O
InChIKey: KPOVPRMBLDWGSS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 465, ALogP 5, HBA 4, HBD 4, PSA 90.04, QED 0.25
Compound (SMILES): CCc1cncc(Oc2cc(NC(=O)NC)ncc2-c2ccc(OCCO)nc2)c1
InChIKey: ZCFUCHBFJQCYAV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 409.45, ALogP 3.02, HBA 7, HBD 3, PSA 118.49, QED 0.52
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(-n3cncn3)cc1)C2=O
InChIKey: JLVUYMWXRVXCEG-NVNXTCNLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 332.32, ALogP 1.98, HBA 6, HBD 1, PSA 100.1, QED 0.74
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: WBQQSFLHICZFOW-OKULZBKHSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 604.72, ALogP 3.83, HBA 9, HBD 4, PSA 122.88, QED 0.36
Compound (SMILES): C=CCOc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1C
InChIKey: BPCGYAIOVSIJLP-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 288.3, ALogP 2.6, HBA 4, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(CCCC(=O)NCCCCC(NC(=O)CCCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)N[C@H]5CSSC[C@@H]6NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]7CCCN7C(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@H](CC(N)=O)NC6=O)NC5=O)nn4)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)nn3)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ZEGWBRDJSPUKNA-YZGSGNMSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-evoked currents by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 5673.42
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCCNC5)cc4)cc3n2)cc1Cl
InChIKey: SSEHFUSDONRBNQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 505.02, ALogP 5.07, HBA 6, HBD 2, PSA 76.89, QED 0.37
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(OC)nc4C)ccc3s1)CCNC2
InChIKey: JTGKMTXUWRXVIJ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.71, ALogP 4.61, HBA 9, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: HRROYVIVZUZKKJ-KULYGBLPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 782.16, ALogP 11.3, HBA 5, HBD 3, PSA 130, QED 0.08
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)nc2oc(-c3ccc(Cl)cc3)nc12
InChIKey: JJHXIFYTZYNKJR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of rat cortex adenosine A1 receptor using [3H]CCPA measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.79, ALogP 4.56, HBA 5, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): COc1ccc(-c2c(Nc3cccnn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: FNEJUHGWCJRLHO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 486.54, ALogP 5.57, HBA 7, HBD 2, PSA 97.2, QED 0.32
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(F)cc(N4C(=O)OCC4(C)C)n3)cc2)CC1
InChIKey: YJLHTBRRMXGVIS-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using nickel affinity chromatography by methods commonly used and well known to those skilled in the art. The enzyme assays are carried out in V-bottom 96 well polypropylene plates containing 100 mM Tris-HCl buffer, 1 mM DTT, 0.005% TRITON X-100, 120 mM NaCl. For IDH1 R132H, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 300 μM, 2.5 μM and 300 μM respectively. For IDH1 R132C, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 100 μM, 10 μM and 100 μM respectively. For IDH2 R172K, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 150 μM, 10 μM and 150 μM respectively. For IDH2 R140Q, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 300 μM, 10 μM, and 100 μM respectively. Final pH=7.0. Test compound, dissolved in DMSO stock, is diluted in the reaction mixture at a final DMSO concentration of 4%. Compounds are tested in dose-response format. The assay is started by addition of enzyme. Enzymes are used at the following final concentrations: IDH1 R132H, 2 nM; IDH1 R132C, 0.5 nM; IDH2 R172K, 1.2 nM; IDH2 R140Q, 1.2 nM and the assay is allowed to continue for the following times: 40 minutes for IDH-1R132C, 60 minutes for IDH-1HR132H and 50 minutes for the IDH-2172K and IDH-2R140Q enzymes. The reaction is quenched by adding ACN (50:50) containing d5-3HG as an internal standard for mass spectrometry analysis and quantitation of reaction product.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.56, ALogP 3.35, HBA 7, HBD 1, PSA 90.9, QED 0.48
Compound (SMILES): Cc1cc(OCC2CCO2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: HZPAZQPTLWDCSW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 317.32, ALogP 2.34, HBA 5, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): COc1ccc(Cl)c(Oc2c(NS(C)(=O)=O)ncnc2OCCOc2ncc(S(C)(=O)=O)cn2)c1
InChIKey: ZQMGLMDAJMDRHF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.98, ALogP 1.95, HBA 12, HBD 1, PSA 168.79, QED 0.35
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccncc4)snc3c2)cc1OC
InChIKey: JVEOGZMDJDIUOL-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild type DNA-tagged human GAK (G13 to Y338 residues) expressed in bacterial expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 349.42, ALogP 4.44, HBA 6, HBD 0, PSA 57.13, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C1CCCCC1.Cl.Cl
InChIKey: CPPSBWWVXGXAFO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.63, ALogP 4.42, HBA 7, HBD 1, PSA 66.29, QED 0.74
Compound (SMILES): Nc1cc(C(=O)Nc2cnn(C3CCNC3)c2)cn(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: XAEYDXSVMBFJOW-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 447.33, ALogP 2.77, HBA 7, HBD 3, PSA 106.97, QED 0.56
Compound (SMILES): OCc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(CO)cc2)cc1
InChIKey: USNAMLXVPDFJAF-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.59, ALogP 4.16, HBA 5, HBD 4, PSA 64.52, QED 0.44
Compound (SMILES): COCCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: CYSHGZLEBXGIPM-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 436.47, ALogP -2.01, HBA 13, HBD 4, PSA 197.93, QED 0.26
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O)C(C)C
InChIKey: FTKVMQSYQHWAOE-YAOOYPAMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 746.65, ALogP 0.67, HBA 6, HBD 7, PSA 212.6, QED 0.06
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2cc(-c3cccc(Cl)c3)nn12
InChIKey: WUFPNFMRODWMIA-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 366.76, ALogP 3.92, HBA 5, HBD 1, PSA 93.3, QED 0.44
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CSC[C@H]2C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KMFSARJWXULJLV-MWSMAVIUSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 976.6, ALogP 0.03, HBA 11, HBD 10, PSA 299.9, QED 0.07
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCCF)cc1
InChIKey: WQOPXWLNAWKBFE-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 473.53, ALogP 2.86, HBA 7, HBD 1, PSA 107.36, QED 0.48