lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1Cn1cc(NC(=O)c2ccc(O)cc2)cn1
InChIKey: PWXUDGREWRETTH-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-expressing Galpha16gust44 assessed as inhibition of andrographolide-induced intracellular calcium level measured for 100 secs by fluo-4 dye based FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.33, ALogP 2.49, HBA 6, HBD 2, PSA 93.18, QED 0.77
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCOCC2)n2cc[nH]c(=O)c12
InChIKey: VSAWXMGNQNOOSA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 417.49, ALogP 2.53, HBA 6, HBD 2, PSA 101.9, QED 0.66
Compound (SMILES): O=C(OC1C[N+]2(CCCOCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: YQCSYCNMTWLAIO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 486.63, ALogP 4.68, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)[s+]1[O-]
InChIKey: FGIDWKHGJPGXEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.19, HBA 6, HBD 0, PSA 84.13, QED 0.46
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCO)c3cc(N)ccc23)c1
InChIKey: QZXUJQUDIUMMBC-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 4.699999809265137)
Descriptors: MW 311.41, ALogP 2.52, HBA 4, HBD 3, PSA 77.2, QED 0.51
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc1Cl
InChIKey: GICDHJLSLAEJJD-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 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 429.9, ALogP 4.97, HBA 5, HBD 2, PSA 81.59, QED 0.58
Compound (SMILES): CCCCN1CCC(CCC(=O)c2ccc3[nH]ccc3c2)CC1
InChIKey: NAPNJRUKMMPNCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.46, ALogP 4.64, HBA 2, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4CO)[C@H](C)C3)cnc12
InChIKey: ZZKHNORWGGHYQN-XUAYLNFESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Ca Flux assay: To measure binding of 125I-TARC or 125I-MDC to cells expressing CCR4 (e.g., CEM cells (e.g., ATCC HB-12624)), the 125I-TARC or 125I-MDC is diluted to a concentration of approximately 200 pM in a buffered saline solution (e.g., RPMI supplemented with 0.5% BSA), and added to an equal volume of a suspension of cells (e.g., CEM cells at 5×106 cells/mL). The resulting mixture is incubated for a period of time (e.g., 2 hrs), and the unbound 125I-TARC or 125I-MDC is separated from the cells by filtration, e.g., by passage through GF/B filter plate (Packard Biosciences) pre-treated with 0.3% polyethyleneimine (Sigma), using a Packard Filtermate 96 (Packard Biosciences). The amount of 125I-TARC or 125I-MDC retained with the cells on the filterplate is measured by adding a small amount of scintillation fluid (e.g., 50 μL of Microscint-20 Packard Biosciences)), and reading scintillation on appropriate detection equipment, e.g., a Packard TopCount 383 (Packard Biosciences).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 503.48, ALogP 4.72, HBA 7, HBD 1, PSA 70.31, QED 0.54
Compound (SMILES): CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)c(F)c21
InChIKey: QCDDZDYMAPYLQQ-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 481.51, ALogP 6.01, HBA 4, HBD 1, PSA 41.93, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(N)nc3c2CC(C)CC3)cc1
InChIKey: NYQVUBZULKNKET-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at recombinant human Gs-coupled H2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by forskolin-stimulation by Glo-sensor assay
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 269.35, ALogP 2.86, HBA 4, HBD 1, PSA 61.03, QED 0.91
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(S(=O)(=O)NCCN(C)C)CC2)n1
InChIKey: ZBKJAWUTVLAEJE-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 595.68, ALogP 1.44, HBA 12, HBD 1, PSA 130.84, QED 0.37
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(NC4COC4)cccc3s1)CCNC2
InChIKey: XDQLQXHEHJOSSR-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 487.65, ALogP 3.05, HBA 9, HBD 4, PSA 96.54, QED 0.33
Compound (SMILES): O=C(/C=C/c1cccc(OCCCCN2CCC(Cc3ccccc3)CC2)c1)c1ccccc1O
InChIKey: GIILMBIOAIBFQQ-FOCLMDBBSA-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 469.63, ALogP 6.4, HBA 4, HBD 1, PSA 49.77, QED 0.2
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](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AWIAWJHNVNNHHY-VFZHCUGZSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 2871.51
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(O)c1
InChIKey: FIYFCZJQDWQCTF-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MPZBCRHSPRVKDV-BVACTXHFSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 834.98, ALogP 0.95, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): O=C1C(=O)c2cc(Br)cc([N+](=O)[O-])c2-c2ccc(Br)cc21
InChIKey: VNULIYCWVUMGMN-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 411, ALogP 4.17, HBA 4, HBD 0, PSA 77.28, QED 0.4
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: UKZQGOIOJMPILN-LROMGURASA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 731.9, ALogP -2.8, HBA 10, HBD 13, PSA 346.77, QED 0.03
Compound (SMILES): CC1(c2ccc(NS(=O)(=O)c3ccccc3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: POLZCYZUTQTPRN-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.5, ALogP 3.42, HBA 5, HBD 2, PSA 112.65, QED 0.38
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c32)cc1
InChIKey: CXZAIZARJJGIOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) incubated for 15 mins by HTRF method
Measurement: IC50 = 43.62 nM (pChEMBL 7.360000133514404)
Descriptors: MW 461.8, ALogP 6.37, HBA 3, HBD 1, PSA 59.3, QED 0.28
Compound (SMILES): COc1ccc(-c2c(Nc3cc4cc[nH]c4cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: ZWXMNHOSVIJLLI-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 524.58, ALogP 6.65, HBA 6, HBD 3, PSA 100.1, QED 0.23
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1
InChIKey: LXZMHBHEXAELHH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 502.57, ALogP 4.28, HBA 7, HBD 1, PSA 114.62, QED 0.55
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2[nH]ccc12
InChIKey: IPNBQVLWUWVOMB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.54, ALogP 3.65, HBA 8, HBD 4, PSA 116.43, QED 0.32
Compound (SMILES): COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(C(=O)OC(C)(C)C)C3
InChIKey: LOIJPBFYQBYKEK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 441.55, ALogP 4, HBA 7, HBD 0, PSA 73.66, QED 0.61
Compound (SMILES): C[C@H]1COc2cc(-c3cc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc2C(=O)N1
InChIKey: GWIOKJCQVZAZJK-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 478.57, ALogP 3.29, HBA 6, HBD 2, PSA 114.62, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCCc2cccc(Br)c2)C3)n(C)c1=O
InChIKey: DGHLLMFHASRJAN-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 BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.32, ALogP 1.64, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): Cc1ncc(F)c(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)n1
InChIKey: XYKCKEKCKGZVMC-GFCCVEGCSA-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 343.34, ALogP 2.02, HBA 5, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): C[C@](O)(Cn1cc(F)c2ccccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: HNYPIQOXPNNKEK-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 371.8, ALogP 3.7, HBA 4, HBD 2, PSA 78.05, QED 0.73
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3ccc(C(C)=O)cc3)c2)cc1
InChIKey: CNSHGSDRSRHVJG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 500.6, ALogP 3.05, HBA 6, HBD 2, PSA 126.48, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: SKAXSGOLYXWZMF-OJJQZRKESA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 678.23, ALogP -0.17, HBA 7, HBD 9, PSA 264.48, QED 0.05
Compound (SMILES): NC(=S)c1cccc(-c2c[nH]c3cccc(N)c23)c1
InChIKey: AMXRGRORZGCDIL-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 267.36, ALogP 3.05, HBA 2, HBD 3, PSA 67.83, QED 0.49
Compound (SMILES): COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(OC)n1
InChIKey: ZKUCSIBYPOHTCH-IBGZPJMESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of 0.05 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for 30 mins followed by substrate and cofactor addition and measured after 180 mins by scintillation proximity assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 607, ALogP 4.61, HBA 12, HBD 2, PSA 146.68, QED 0.27
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C(C)COc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: OSZJZIMGVAMBKO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 550.64, ALogP 3.86, HBA 8, HBD 1, PSA 123.85, QED 0.37
Compound (SMILES): CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(N)c(OC(C)C)c2)c(OCC(C)C)c1
InChIKey: GSJQASFFAVJQAC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human p300 CH1 domain (330 to 420 residues) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy competition assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 577.68, ALogP 6.33, HBA 7, HBD 4, PSA 149.21, QED 0.17
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NCCN)cc3n2)cc1Cl.Cl.Cl
InChIKey: JIMJMHWDSGZKAQ-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 346.82, ALogP 3.04, HBA 6, HBD 2, PSA 73.81, QED 0.72
Compound (SMILES): CC(C)Cn1cc(NC(=O)NCCCN2CCCC(C)C2)c2ccccc2c1=O
InChIKey: MYCWTIPHPQORDR-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 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 398.55, ALogP 3.9, HBA 4, HBD 2, PSA 66.37, QED 0.7
Compound (SMILES): O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1ccccc1Br
InChIKey: UNCRLLMAKCHYJT-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.32, ALogP 5.08, HBA 5, HBD 0, PSA 52.71, QED 0.35
Compound (SMILES): Cc1cc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)n3n2)ccn1
InChIKey: HFHIADVTSSPSSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.38, ALogP 2.92, HBA 6, HBD 1, PSA 95.4, QED 0.58
Compound (SMILES): [O-][S@@+](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: WTQVZZYEGQKTRU-JTSKRJEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.34, ALogP 4.94, HBA 3, HBD 0, PSA 35.95, QED 0.58
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C4CCCCC4)ccc3s1)CCNC2
InChIKey: OABWQVUQNHDNGL-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 482.72, ALogP 6.04, HBA 6, HBD 3, PSA 66.05, QED 0.38
Compound (SMILES): C=CCOc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: BDLNPDSSIHJJTH-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.39, ALogP -2.19, HBA 12, HBD 4, PSA 197.93, QED 0.37
Compound (SMILES): Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C4CCNCC4)cc3)nc12.Cl
InChIKey: RYCYAEKBALFRQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 337.4, ALogP 3.5, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC(C)N1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: ZFJYBIDCQXNLFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.57, ALogP 3.36, HBA 9, HBD 2, PSA 92.5, QED 0.47
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN(CCO)CCO)nn1
InChIKey: YICHBEFMABMVIP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 547.66, ALogP 2.09, HBA 11, HBD 3, PSA 147.11, QED 0.17
Compound (SMILES): COc1cc(OC)cc(Oc2ccc(C(c3ccccc3)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)c1
InChIKey: KALPQPZCJOYKLC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells using ZMAL as substrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 509.57, ALogP 4.62, HBA 10, HBD 2, PSA 134.53, QED 0.3
Compound (SMILES): NC(=O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIKey: DUFGBWRDRGDHHE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 376.89, ALogP 4.51, HBA 2, HBD 1, PSA 55.98, QED 0.71
Compound (SMILES): COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(Br)s1
InChIKey: GRUSOTNNMOKUDT-BETUJISGSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.44, ALogP 4.63, HBA 8, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(NCC(O)CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: URHHEBOZEUBDLJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.43, ALogP 4.29, HBA 7, HBD 3, PSA 113.46, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: PDKBKVLVVGVSIT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 548.04, ALogP 5.71, HBA 4, HBD 3, PSA 111.73, QED 0.22
Compound (SMILES): Fc1cc(/N=C/c2ccc3[nH]ncc3c2)ccc1Cl
InChIKey: HTITXSLPSJHZIN-REZTVBANSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as decrease in H2O2 production using p-tyramine as substrate incubated for 20 mins by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.7, ALogP 4.11, HBA 2, HBD 1, PSA 41.04, QED 0.7
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)CCCNC(=O)c4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)CC3)c3cc(CNC(=O)Cc4c[nH]cn4)ccc23)c1
InChIKey: RXKUJOAEBJVMME-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 952.08, ALogP 6.29, HBA 12, HBD 6, PSA 231.2, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: LFSYZONJTQWVOG-ICIOAKQTSA-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 853.24, ALogP 10.81, HBA 6, HBD 4, PSA 159.1, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1cccc(O)c1
InChIKey: IIRXFNIZXUTCQA-RMKNXTFCSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 303.16, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC[C@H](NS(=O)(=O)c1ccc(Cl)s1)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(OC)cc2)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: ZPFIDCBASUDYBO-NVJIOZQYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 732.22, ALogP 2.56, HBA 10, HBD 2, PSA 165.25, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@@H]1CCCN1)C(=O)NC1(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2CCC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIKey: TUXRIMRJARJWQO-NWMCURDOSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) interaction with N-biotinylated YAP (60 to 100 residues) incubated for 2 hrs by by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1998.71
Compound (SMILES): CC(O)(C#Cc1cccc(-c2c[nH]c3cnc(N)nc23)c1F)c1nccs1
InChIKey: YOGQNDKVBRNGTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.42, ALogP 3.06, HBA 6, HBD 3, PSA 100.71, QED 0.46
Compound (SMILES): Fc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1
InChIKey: IHRZDOLIIBFDBL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 351.4, ALogP 4.65, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=S)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: CPJWIOGPXBNZFM-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 571.7, ALogP 0.64, HBA 7, HBD 7, PSA 182.88, QED 0.15
Compound (SMILES): Cc1c(NC(=O)c2cc(CNCCO)cn3c(C)nnc23)cccc1-c1ccccc1
InChIKey: AEHJCZWGGKGKQK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.35, HBA 6, HBD 3, PSA 91.55, QED 0.4
Compound (SMILES): CCOc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: DXYMLTBDAIOXLA-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.44, ALogP 1.39, HBA 7, HBD 4, PSA 130.4, QED 0.38
Compound (SMILES): COc1ccc(CNCc2nc3c(OCC4CCCCC4)cccc3[nH]2)cc1
InChIKey: BXNIQKVXNGSUKH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 4.82, HBA 4, HBD 2, PSA 59.17, QED 0.59
Compound (SMILES): COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4c(Cl)cc(Cl)cc4Cl)s3)cc2)o1
InChIKey: VILKKXXGPNKYAY-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 531.81, ALogP 7.26, HBA 8, HBD 1, PSA 94.16, QED 0.25
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccnc4ccccc34)c(O)cc2Br)C1=O
InChIKey: FKNCEBOZNAYYAA-OCKHKDLRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 471.33, ALogP 4.95, HBA 6, HBD 1, PSA 79.73, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc4cc(OC)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: XJYAEHFIXFRYPU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.54, ALogP 3.87, HBA 8, HBD 1, PSA 95.5, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(CN)cc3c2)cn1
InChIKey: AOHLPETZFAZNDO-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 6.519999980926514)
Descriptors: MW 253.31, ALogP 2.7, HBA 3, HBD 2, PSA 63.93, QED 0.75
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCCN1CCc2ccccc2C1
InChIKey: VCTGFGQJGBAJDV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 87890 nM (pChEMBL 4.059999942779541)
Descriptors: MW 352.43, ALogP 3.25, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2cn(-c3nn4cccc4c(=O)[nH]3)nn2)CC1
InChIKey: UYENAIAQGXBWNZ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.39, ALogP 0.76, HBA 8, HBD 1, PSA 124.97, QED 0.73
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCC(C(=O)O)C4)c1
InChIKey: ZSENWGJYPCTXDA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.48, ALogP 2.91, HBA 7, HBD 1, PSA 90.65, QED 0.67
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4cccc(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
InChIKey: QTLKEMOUBMXNFP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 590.11, ALogP 4, HBA 9, HBD 2, PSA 158.14, QED 0.26
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CC#N)CC4)cc3n2)cc1Cl
InChIKey: JARHWGORKUEZGC-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 = 8.07 nM (pChEMBL 8.09000015258789)
Descriptors: MW 411.89, ALogP 3.32, HBA 7, HBD 0, PSA 66.03, QED 0.6
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(C(C)(C)C)cc3)nc2[nH]1
InChIKey: OATKWXUZHFRDJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R/T790M mutant expressed in baculovirus expression system reduction in phosphorylation using tyrosine 4 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 328.44, ALogP 3.32, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): Oc1cccc(-c2nccc([C@]34CCOC[C@H]3C4)n2)c1
InChIKey: AEIPQWQRUBJPGJ-WBMJQRKESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 1, PSA 55.24, QED 0.91
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)cccc1N1Cc2ccccc2C1=O
InChIKey: PGFUCYYXBTYNNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full length human recombinant BTK expressed in baculovirus using fluoresceinated peptide substrate after 60 mins by fluorescent electrophoretic separation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 557.65, ALogP 4.94, HBA 4, HBD 2, PSA 102.74, QED 0.33
Compound (SMILES): FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2Cl)cc1
InChIKey: FNBDDSWZQRVXPD-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 523.97, ALogP 5.78, HBA 6, HBD 2, PSA 71.54, QED 0.39
Compound (SMILES): COc1ccc(N(Cc2cccnc2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: BIFQFKUVTBZBTA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 409.49, ALogP 3.41, HBA 6, HBD 1, PSA 81.51, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2c(O)cccc2F)cc1
InChIKey: JSIQKOCAQCNBJX-SFHVURJKSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 522.6, ALogP 1.34, HBA 6, HBD 5, PSA 153.7, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2cccnc2c1
InChIKey: XPVKQQFUIYGRLM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay
Measurement: IC50 = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 371.46, ALogP 3.73, HBA 5, HBD 1, PSA 85.09, QED 0.76
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccccc1
InChIKey: SWDRBTHEZXSKDO-AWEZNQCLSA-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 305.38, ALogP 3.58, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(Cl)ccc2o1
InChIKey: AODXAAOVEFUMQT-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.95, ALogP 4.62, HBA 6, HBD 1, PSA 61.61, QED 0.34
Compound (SMILES): CC(NC/N=C/c1cn[nH]c1)c1ccc2ncccc2c1
InChIKey: NCMYAZPUJCVBGD-CAOOACKPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 279.35, ALogP 2.69, HBA 4, HBD 2, PSA 65.96, QED 0.71
Compound (SMILES): NC(=O)c1cccc(-c2cn(CC(CF)CF)c3cc(N)ccc23)c1
InChIKey: WUUNUCAVOYUNOG-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 343.38, ALogP 3.54, HBA 3, HBD 2, PSA 74.04, QED 0.67
Compound (SMILES): COCc1cc(O)c2c(c1C#Cc1ccc(O)cc1)C(c1ccc(O)cc1)(c1ccc(O)cc1)c1cc(O)ccc1-2
InChIKey: SJJKKGKNJWUVOZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) by preincubated for 30 mins before substrate addition and measured after 60 mins by IMAP TR-FRET phosphodiesterase evaluation assay
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 542.59, ALogP 6.12, HBA 6, HBD 5, PSA 110.38, QED 0.17
Compound (SMILES): COC[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIKey: IKXTYERQAYAFRG-FQELHTAISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 catalytic domain preincubated for 30 mins followed by QSY7-EISEVNLDAEFC-Europium-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475.5, ALogP 1.47, HBA 9, HBD 1, PSA 140.13, QED 0.69
Compound (SMILES): Nc1ccc2c(n1)[nH]c1ccccc12
InChIKey: FJTNLJLPLJDTRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 183.21, ALogP 2.3, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): CC(C)Oc1cccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)c1
InChIKey: PPHSDVSKLAXMNM-QGZVFWFLSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.41, ALogP 2.05, HBA 7, HBD 1, PSA 100.37, QED 0.81
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(C(N)=O)cc1
InChIKey: PABMYSZRTMBGJL-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 427.51, ALogP 3.75, HBA 5, HBD 2, PSA 96.49, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2csc3ccccc23)cc1
InChIKey: GGOAWUQFHPPYGL-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 22680 nM (pChEMBL 4.639999866485596)
Descriptors: MW 317.44, ALogP 3.69, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2c1
InChIKey: MVQUMFGKRYJMQJ-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62