lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(F)cc(C#N)cc21
InChIKey: NVLLFQDMNSDQJZ-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.42, ALogP 4.35, HBA 4, HBD 1, PSA 61.84, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XIJRJPLZPWHHMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 473.92, ALogP 5, HBA 5, HBD 2, PSA 89.43, QED 0.41
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)Nc2cn(C)c(=O)c3ccccc23)C1
InChIKey: PMMLZSNEAQUKQH-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 370.5, ALogP 3.03, HBA 4, HBD 2, PSA 66.37, QED 0.8
Compound (SMILES): Clc1ncccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIKey: YSDRBTHXMBWGEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 3489 nM (pChEMBL 5.460000038146973)
Descriptors: MW 364.84, ALogP 3.36, HBA 5, HBD 1, PSA 62.63, QED 0.57
Compound (SMILES): NC(=S)c1cccc(-c2cccc3[nH]ccc23)c1O
InChIKey: VHUYOQJEIMSZTJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 3.17, HBA 2, HBD 3, PSA 62.04, QED 0.63
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCc4ccccc43)cnc2c1
InChIKey: JPDGEJHLCZUBCM-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 318.38, ALogP 3.66, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: RVSKNLUZHXFVHO-AUJUCVCPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 2479.87
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O
InChIKey: KTGJVACKWAPPPX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 401.42, ALogP 2.61, HBA 7, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CCC(c3cccnc3F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: URBFIYXLTDAVSW-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 = 1 nM (pChEMBL 9)
Descriptors: MW 421.44, ALogP 2.07, HBA 7, HBD 1, PSA 101.18, QED 0.51
Compound (SMILES): NCc1cc(=O)c2cc(-c3cccc4cccnc34)ccc2[nH]1
InChIKey: XBVIAVACAFQBQU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 301.35, ALogP 3.2, HBA 3, HBD 2, PSA 71.77, QED 0.6
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: UMFGYTRZVQGWNF-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 141.22 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.57, ALogP 4.37, HBA 10, HBD 0, PSA 90.15, QED 0.21
Compound (SMILES): C[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ccccn2)CC1
InChIKey: JZTTUZXIQIRVAB-FZEVHQGJSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: ITGAL binding assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 646.51, ALogP 5.16, HBA 7, HBD 2, PSA 133.01, QED 0.25
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccc(F)cc1F
InChIKey: PGAFBTBFTNJDLQ-VIFPVBQESA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.89, ALogP 5.19, HBA 5, HBD 2, PSA 71.09, QED 0.55
Compound (SMILES): COC(=O)C[S@@+]([O-])c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: ULGOGZCXNCXQOQ-WTPASJBYSA-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 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 462.96, ALogP 2.88, HBA 6, HBD 2, PSA 103.62, QED 0.41
Compound (SMILES): CC(C)(CO)NCc1nc2c(OCC3CCCCC3)cccc2[nH]1
InChIKey: GXTXWMVMLDQZTB-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 331.46, ALogP 3.38, HBA 4, HBD 3, PSA 70.17, QED 0.73
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1
InChIKey: VDKNIVFIPSLUFD-RGVLZGJSSA-N
Target: Protein phosphatase EYA2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00167
Assay: Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escherichia coli pre-incubated for 10 mins followed by OMFP substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.37, ALogP 3.73, HBA 5, HBD 1, PSA 67.49, QED 0.57
Compound (SMILES): CCC(c1ccccc1)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s1
InChIKey: LOIOJHXFQJHVEQ-LOACHALJSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 402.52, ALogP 2.74, HBA 4, HBD 5, PSA 128.3, QED 0.24
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(Cl)ncnc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YQDWJKLCNQCHDP-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 616.1, ALogP 2.82, HBA 10, HBD 2, PSA 173.45, QED 0.13
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: AVUADSFTJKCLGM-CYBMUJFWSA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 445.47, ALogP 2.58, HBA 6, HBD 2, PSA 118.36, QED 0.58
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2F)CC1
InChIKey: GBCLDFHUSDVERP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.61, ALogP 4.87, HBA 4, HBD 0, PSA 43.86, QED 0.44
Compound (SMILES): O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCCc1ccccc1)NC1CCCCC1
InChIKey: DWCUFXNQPXDQLU-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of N-terminal biotinylated-BRC4 from recombinant human Rad51 expressed in Escherichia coli by ELISA
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.71, ALogP 4.88, HBA 8, HBD 1, PSA 81.81, QED 0.3
Compound (SMILES): CCc1c(C)[nH]c2c(C#N)c(N)nn2c1=O
InChIKey: LNXIIYHMJAAPTQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 217.23, ALogP 0.35, HBA 5, HBD 2, PSA 99.97, QED 0.72
Compound (SMILES): NNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: YBBSKAGTEPBSNK-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 226.28, ALogP 1.81, HBA 2, HBD 2, PSA 55.12, QED 0.48
Compound (SMILES): CC1(C)CC(=O)N(CC(=O)N2CCC(N3N=C(c4ccc(OC(F)F)c(OC(F)F)c4)[C@H]4CC=CC[C@H]4C3=O)CC2)C(=O)C1
InChIKey: WVAQTVIALKSAMT-VQTJNVASSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 622.62, ALogP 4.18, HBA 7, HBD 0, PSA 108.82, QED 0.24
Compound (SMILES): COc1ccc2c(n1)C(=O)N(C)C1(CC1)c1ccc(-c3ccc(F)nc3)cc1-2
InChIKey: SDOAZYAZKGQRRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of human mGluR3 expressed in HEK293 cells assessed as increase in glutamate-induced calcium mobilization preincubated for 10 mins followed by glutamate addition and measured for 3 mins by Fluo4-AM dye based FLIPR assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 375.4, ALogP 4.03, HBA 4, HBD 0, PSA 55.32, QED 0.63
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(CC(=O)O)c2)o1
InChIKey: NKGCXRHPXKPRGE-GOSISDBHSA-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-E1 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 459.5, ALogP 2.42, HBA 6, HBD 4, PSA 149.18, QED 0.11
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cccc(C(=O)O)c3)sc2n1.Cl
InChIKey: HYVLCODSHMIDNL-UHFFFAOYSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.42, ALogP 2.86, HBA 5, HBD 3, PSA 105.31, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4Cl)S3(=O)=O)c(F)c2)CC1
InChIKey: CCQGJONJURLJQF-BXKMTCNYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 494.03, ALogP 4.2, HBA 4, HBD 0, PSA 60.93, QED 0.64
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2nnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: OFHPOUZZASXDRP-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 = 1 nM (pChEMBL 9)
Descriptors: MW 380.41, ALogP 1.07, HBA 8, HBD 1, PSA 124.97, QED 0.72
Compound (SMILES): N#Cc1ccc(Nc2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: YDIZFRBIKCDJDU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 321.38, ALogP 5.52, HBA 3, HBD 1, PSA 48.71, QED 0.54
Compound (SMILES): COc1cc(OC)c(NC(=O)NCCc2csc(C)c2C)cc1Cl
InChIKey: PRFZVECAHILUFS-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 368.89, ALogP 4.4, HBA 4, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): CCc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1.Cl
InChIKey: NFMXSBMXBVVCAN-UHFFFAOYSA-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 6.698999881744385)
Descriptors: MW 445.54, ALogP 3.1, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: JHIKZCBJBAWHIO-AEIYPXHPSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1557.79
Compound (SMILES): COCC(=O)N1CCC(Nc2cc(-c3ncnc4c3CN(c3cnc(OC)c(C)c3)CC4)ccn2)CC1
InChIKey: RHYXQDJPSRURDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 503.61, ALogP 2.86, HBA 9, HBD 1, PSA 105.6, QED 0.52
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5nc(C(F)(F)F)co5)cc4)c12)CCC3
InChIKey: ZZZWPOWGYZGAQZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.4, ALogP 3.68, HBA 7, HBD 2, PSA 111.86, QED 0.5
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccccc4)on3)n2)cc1
InChIKey: MVYPUOKVRYWDOJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.49, ALogP 4.23, HBA 7, HBD 1, PSA 111.97, QED 0.51
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1
InChIKey: ROEQQHYJWFWBCS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.92, ALogP 4.07, HBA 4, HBD 0, PSA 62.74, QED 0.76
Compound (SMILES): N[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccccc3)cc2)C1
InChIKey: VLNLXOAMDBIVHK-HXUWFJFHSA-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 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 457.51, ALogP 4.09, HBA 5, HBD 2, PSA 88.56, QED 0.47
Compound (SMILES): CCO[C@@H]1C[C@H](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)N(C)C1
InChIKey: JJRCJHDDDMVMGM-VQTJNVASSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 403.52, ALogP 4.08, HBA 4, HBD 1, PSA 51.38, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(-c2c(C)[nH]c3c(N4CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: IZGQUGOIDLRIER-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.54, ALogP 4.61, HBA 5, HBD 2, PSA 82.5, QED 0.48
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(C)c(Cl)c3)C2)n1
InChIKey: JZQQXYWMBCHJDE-ZDUSSCGKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 360.85, ALogP 2.88, HBA 5, HBD 3, PSA 82.18, QED 0.78
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12
InChIKey: QIHCTUXJDIPXKX-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.45, ALogP 2.97, HBA 8, HBD 1, PSA 107.9, QED 0.48
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc1
InChIKey: FHOQQEJYCXYRNT-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NADP and formaldehyde incubated for 30 mins by NADP-dependent dehydrogenase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.38, ALogP 2.33, HBA 4, HBD 2, PSA 103.36, QED 0.73
Compound (SMILES): NCc1cc2cc(C3CC3)ccc2s1
InChIKey: QJHGHOHJGZIVQD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 203.31, ALogP 3.24, HBA 2, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)N3CC(Oc4ccccc4)C3)[C@H]2C1
InChIKey: VDYFFYRCVQDLHN-CJNGLKHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.37, ALogP 1.36, HBA 4, HBD 0, PSA 59.81, QED 0.77
Compound (SMILES): CN1CCC(c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: XYXNDRMGQIINHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.49, ALogP 3.25, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N[C@H]3CCC[C@H]3O)c2)nc(C(F)(F)F)c1
InChIKey: XGGZIUQCPOIGDX-LDXVYITESA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.38, ALogP 2.99, HBA 5, HBD 3, PSA 97.47, QED 0.72
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1ccccc1
InChIKey: DNZDKRQQOYZLNO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.31, ALogP 1.45, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): CN(C)C=S
InChIKey: SKECXRFZFFAANN-UHFFFAOYSA-N
Target: Taste receptor type 2 member 38 (SINGLE PROTEIN), Homo sapiens
UniProt: P59533
Assay: Activity at human TAS2R38 expressed in HEK-293T-Galpha16-gustducin44 cells assessed as effect on calcium response by FLIPR assay
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 89.16, ALogP 0.51, HBA 1, HBD 0, PSA 3.24, QED 0.43
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ncccn1
InChIKey: NCUFBTYXJUIFBN-RUDMXATFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 284.23, ALogP 1.86, HBA 7, HBD 2, PSA 133.17, QED 0.38
Compound (SMILES): CC(C)Nc1nc(C(=O)N(C)C)c(C#N)nc1N1CCC(Oc2cc(Cl)ccc2F)CC1
InChIKey: OZXRXLQXNVOSOA-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 460.94, ALogP 3.71, HBA 7, HBD 1, PSA 94.38, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
InChIKey: KTPQNFGBZHYKKA-GFOSGFKASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 877.24, ALogP 7.39, HBA 8, HBD 5, PSA 156.63, QED 0.13
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2cc1CNc1ccc(N2CCOCC2)cc1
InChIKey: OGSAJZMRMAVBBD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.85, ALogP 3.63, HBA 4, HBD 2, PSA 57.36, QED 0.74
Compound (SMILES): O=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccccc1C(F)(F)F
InChIKey: MITRKIWBJVJRAM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.76, ALogP 2.29, HBA 4, HBD 1, PSA 69.3, QED 0.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ORINMJLHKPGGJE-CJNHZXBUSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Binding affinity to GLUT1 in human L02 cells assessed as cytotoxicity by measuring reduction in cell viability measured after 24 hrs by CCK8 assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 2928.48
Compound (SMILES): COc1ccc(/N=N/c2ccc(F)c(C(=O)Nc3cnc4[nH]nc(OC)c4c3)c2F)cc1
InChIKey: OUUBNLFYTCOBBQ-CYYJNZCTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as substrate measured after 1 hr using preheated compound at 60 degC for 30 mins by Western blot analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 438.39, ALogP 4.92, HBA 7, HBD 2, PSA 113.85, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3ccccc3F)cc2-c2ccc3nsnc3c2)n1
InChIKey: RPCVJUNHBMODGD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 444.5, ALogP 4.7, HBA 7, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): Cc1noc(C)c1-c1ccc2cc(C(=O)N[C@@H]3CCN(C#N)C3)[nH]c2c1
InChIKey: MHCOCLDOIJPCJP-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP 2.72, HBA 5, HBD 2, PSA 97.95, QED 0.71
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(CC(F)CCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1
InChIKey: OXNHPVJQBJQVDS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) using 1 mM glutamine as substrate preincubated for 10 mins by resorufin dye based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 586.55, ALogP 3.88, HBA 8, HBD 2, PSA 120.14, QED 0.24
Compound (SMILES): Cc1nn(-c2nc3ccsc3c(=O)[nH]2)c(C)c1C(=O)N1CCC(C)(C)C1
InChIKey: OGTNTZUSWPALHX-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.47, ALogP 2.66, HBA 6, HBD 1, PSA 83.88, QED 0.75
Compound (SMILES): c1cncc(-c2nc(N3CCc4[nH]c5ccccc5c4C3)c3ccccc3n2)c1
InChIKey: AVNFYQOUAKVMFG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.45, ALogP 4.74, HBA 4, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccncc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: RWIQPJMRFMSPLU-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BYEIOOLUVDZFJP-JRWYPKRBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 2871.51
Compound (SMILES): CN(c1nc(-c2cccnc2)nc2ccccc12)C1CCCCCCC1
InChIKey: AZRKSBPAQBPZIW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 346.48, ALogP 5.24, HBA 4, HBD 0, PSA 41.91, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O
InChIKey: MTJZWYHTZFVEGI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 357.49, ALogP 4.12, HBA 3, HBD 3, PSA 103.7, QED 0.34
Compound (SMILES): Cc1c(C(=O)N2CC(CN)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: NUISGTNBRPADPK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 344.4, ALogP 0.51, HBA 7, HBD 2, PSA 109.9, QED 0.72
Compound (SMILES): NC(=S)c1cccc(-c2ccc(CCC(F)F)c3[nH]ccc23)c1
InChIKey: BPPTXUFBSOSBTN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.4, ALogP 4.67, HBA 1, HBD 2, PSA 41.81, QED 0.67
Compound (SMILES): NCc1ccc(C/N=C2/C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: PNPIPQKWOXPTBU-ATJXCDBQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 2.22, HBA 4, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): N#CN1CCC(NS(=O)(=O)N2CCc3ccccc32)C1
InChIKey: YLXVRJJOYCWFAY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 292.36, ALogP 0.44, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3nccc4c(=O)n(C)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: FRGSBCXYFDKJNS-SECBINFHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 366.43, ALogP 2.34, HBA 6, HBD 3, PSA 104.7, QED 0.65
Compound (SMILES): COCC(NC(=O)c1cc2cc(Cl)ccc2n1C)c1ccccc1
InChIKey: HNDYCXUNTDDGPW-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.83, ALogP 3.95, HBA 3, HBD 1, PSA 43.26, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O)[C@@H](C)O
InChIKey: ODEHTJZQCHSASS-CDGSTXDASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 3975.7
Compound (SMILES): Cc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1
InChIKey: XCFVPWQVYSVMHU-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 428.54, ALogP 4.27, HBA 6, HBD 1, PSA 61.61, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FVRPUSBGHNILEX-UXXOSIRVSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 884.05, ALogP -1.55, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIKey: MTMFVZNBGMTGHQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 382.87, ALogP 5.26, HBA 4, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(CCCO[N+](=O)[O-])CC3)cc2oc1=O
InChIKey: OYUDOWGNEYPOED-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.44, ALogP 3.1, HBA 7, HBD 0, PSA 95.05, QED 0.3
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: IABKCHYRWFEIDG-RRAJOLSVSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 579.68, ALogP 2.3, HBA 7, HBD 4, PSA 156.6, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CS)C(N)=O)C(C)C
InChIKey: YRGVNXPNACPBGB-VNROCPALSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 2072.42
Compound (SMILES): Cc1ccc(-c2cnc(N)c(C(=O)Nc3c(C)cccc3Cl)c2)cc1
InChIKey: WYQJUVQXBNDEJP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 351.84, ALogP 4.85, HBA 3, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): COc1cc(CN2CCc3c(cc(CN4CCSC4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: HDYJKMSOEDNXNO-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 519.64, ALogP 5.5, HBA 5, HBD 1, PSA 65.86, QED 0.45
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: YWKQULGMWFKKBB-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 569.62, ALogP 9.14, HBA 3, HBD 0, PSA 36.69, QED 0.2
Compound (SMILES): C#CCNCc1ccc(C/N=C2/C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: KQDKFJMCRKUNIS-RWEWTDSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.48, ALogP 2.48, HBA 4, HBD 1, PSA 42.85, QED 0.64
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)c(F)cc4n3CCOC)ccc21
InChIKey: GGLRAOVFLKWYNU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 431.47, ALogP 5.31, HBA 5, HBD 1, PSA 69.28, QED 0.4
Compound (SMILES): CC[C@H]1c2cc(-c3ccccc3)ccc2OC[C@@]1(C)N
InChIKey: KZKJHSIIZCQGEQ-FUHWJXTLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human recombinant 5-HT1A expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 267.37, ALogP 3.96, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCC(C)C)C(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: BQYXZZDDRJKRGI-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 498.05, ALogP 5.65, HBA 4, HBD 3, PSA 101.29, QED 0.36
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccccc3Br)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: VUSSSGYZNNXHCQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 35220 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.4, ALogP 3.13, HBA 6, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CCc1cccnc1
InChIKey: PZLAJGOCDISSIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.9, ALogP 5.5, HBA 7, HBD 1, PSA 86.23, QED 0.27