lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Nc1ccc(-c2cccnc2)cn1)c1ccc(F)cc1
InChIKey: HRLZDJJYGRXOSK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 307.37, ALogP 4.63, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CCC[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GCKWYFBGGLOCKL-RHSWGTMYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 791.99, ALogP 5.88, HBA 5, HBD 3, PSA 127.92, QED 0.16
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: HRHFSSAZDBIMKE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 446.53, ALogP 2.14, HBA 8, HBD 5, PSA 137.5, QED 0.19
Compound (SMILES): O=C(NCc1cn2cc(CNC[C@@H]3C[C@H]4CC[C@@H]3C4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: MMLGAYHDYXPLRA-SXLOBPIMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 456.55, ALogP 2.8, HBA 7, HBD 2, PSA 92.8, QED 0.45
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: UAHXABWWDRJQRK-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 567.98, ALogP 5.17, HBA 9, HBD 1, PSA 108.86, QED 0.28
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(OC)c2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: YVFKABBMIUCLQZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 17110 nM (pChEMBL 4.769999980926514)
Descriptors: MW 476.56, ALogP 2.15, HBA 9, HBD 5, PSA 146.73, QED 0.16
Compound (SMILES): O=C(Nc1scnc1C(=O)NCc1cccc(F)c1)c1cc(Cl)c(O)c(Cl)n1
InChIKey: DXOMJVGNQQERMO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.27, ALogP 3.87, HBA 6, HBD 3, PSA 104.21, QED 0.52
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCNC1)S(=O)(=O)c1ccc(O)cc1
InChIKey: MICLRYGKDCPPGB-YFNKSVMNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 505.64, ALogP 2.1, HBA 7, HBD 4, PSA 128.2, QED 0.37
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(N(C)CCNCCCF)c2)N1CC1(F)COC1
InChIKey: ZGWKZKDOHHOCIU-NFQMXDRXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.62, ALogP 4.63, HBA 4, HBD 2, PSA 43.53, QED 0.41
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4C[C@@H]4CCNC4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIKey: SEAICZQJRUOLCE-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 450.52, ALogP 4.88, HBA 6, HBD 1, PSA 71.46, QED 0.42
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)c2cc(C3CC3)n(-c3ccccc3C)n2)[C@H]1NC(C)=O
InChIKey: HFKVHKVJJSHKSA-RMUDUWAUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus A/H3N2 neuraminidase
Measurement: IC50 = 26990 nM (pChEMBL 4.570000171661377)
Descriptors: MW 508.62, ALogP 3.65, HBA 6, HBD 3, PSA 122.55, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NS(=O)(=O)N(C)C
InChIKey: KMANFJBEIMVPBB-QZWWFDLISA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 477.63, ALogP -0.83, HBA 7, HBD 4, PSA 162.14, QED 0.3
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3sccc3c2=O)cc1
InChIKey: AWRZERPYSMCDSD-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 344.4, ALogP 1.74, HBA 7, HBD 1, PSA 86.11, QED 0.76
Compound (SMILES): COc1cc(OC)cc(-c2ccc(CNc3ccc(C(=O)Nc4cccc(OP(=O)(O)O)c4)cc3CC3CCCCC3)cc2)c1
InChIKey: UIQKVCXCNJZMFV-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 630.68, ALogP 7.83, HBA 6, HBD 4, PSA 126.35, QED 0.12
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2nc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: ZOXZXPPULYTPJD-IYBDPMFKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 77.14 nM (pChEMBL 7.110000133514404)
Descriptors: MW 507.56, ALogP 3.36, HBA 8, HBD 4, PSA 129.29, QED 0.47
Compound (SMILES): CCC(C(=O)Nc1ccc(C(=O)Nc2ccccc2N)nc1)c1ccccc1
InChIKey: YURJZODGZORJTC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 374.44, ALogP 4.05, HBA 4, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC(C(=O)NC(CO)CO)C1
InChIKey: IOFIGEXDAXWDJE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 567.08, ALogP 4.14, HBA 7, HBD 3, PSA 100.49, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCOCC4)cc3)c2c1
InChIKey: KHCHSTPMAYIGFG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 391.47, ALogP 4.3, HBA 6, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): C=CCCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C4CC(F)(F)C4)s3)nn2)c1
InChIKey: ISVZLZZROSKPQE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 584.69, ALogP 5.79, HBA 8, HBD 2, PSA 118.99, QED 0.16
Compound (SMILES): CCC[C@@H](C)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: HHUWJNCRQMQYHO-MRXNPFEDSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 453.59, ALogP 3.33, HBA 9, HBD 3, PSA 112.14, QED 0.43
Compound (SMILES): COc1ccncc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)NCc2ccc(F)s2)C1
InChIKey: VZORPXDZZURPET-IBGZPJMESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 523.42, ALogP 4.25, HBA 6, HBD 1, PSA 74.77, QED 0.52
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)NC3CCNC3)c2)c(Cl)c1Cl.Cl
InChIKey: DUFLGKZOUHNHOX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.39, ALogP 4.55, HBA 4, HBD 4, PSA 95.25, QED 0.39
Compound (SMILES): CC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2)c1=O)Cc1ccccc1.[Br-].[Br-]
InChIKey: JHXVYPGLBMQPIV-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human AChE assessed as inhibition constant
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 590.9, ALogP 6.77, HBA 4, HBD 0, PSA 44, QED 0.11
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)C2C(=O)C(Br)(Br)[C@H]2S1(=O)=O
InChIKey: DYILZIVXCPNHGX-KUNJKIHDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal SARS-CoV-2 Main protease expressed in Escherichia coli using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 5 mins followed by compound addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 525.17, ALogP 2.51, HBA 7, HBD 0, PSA 120.65, QED 0.26
Compound (SMILES): Cc1ncc([C@]2(C)NC(c3ccc4[nH]c(=O)n([C@H](C)C(C)(C)C)c4c3)=NC2=O)cn1
InChIKey: GJWMPXKVESOASZ-IPQOISQHSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.49, ALogP 2.83, HBA 6, HBD 2, PSA 105.03, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(CC3CCOCC3)nc(N3CCN(C)CC3)c2)cc1
InChIKey: PUBRPXUPIQJZBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 381.52, ALogP 3.48, HBA 5, HBD 0, PSA 37.83, QED 0.79
Compound (SMILES): C#CCCCNC(=O)[C@@H](CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccc(OS(=O)(=O)C=C)cc1
InChIKey: NDWJIDNBQFZKBH-XCZPVHLTSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Covalent inhibition of PDI (unknown origin) by insulin aggregation assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 611.76, ALogP 3.87, HBA 7, HBD 3, PSA 139.9, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C(F)(F)F
InChIKey: ISSUMNVZEFBKLJ-UFGQHTETSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 386.28, ALogP -2.38, HBA 7, HBD 6, PSA 165.42, QED 0.29
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@H]3O)cnn12
InChIKey: HWIBSYLXLSDVCS-ZBFHGGJFSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.45, HBA 10, HBD 4, PSA 138.47, QED 0.34
Compound (SMILES): CC1(C)CN(Cc2ccccc2C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)CCO1
InChIKey: FSRDSCNUSRLJAX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 482.58, ALogP 3.84, HBA 5, HBD 2, PSA 83.03, QED 0.58
Compound (SMILES): COc1ccc(F)cc1-c1cc(NC(=O)C[C@@H]2SC[C@H]3NC(=O)N[C@@H]23)c(O)c(C(=O)C2CCc3ccccc32)c1
InChIKey: MUZAYAZHOWGUPX-XETMBDMTSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 561.64, ALogP 4.61, HBA 6, HBD 4, PSA 116.76, QED 0.19
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)ccnc2c1
InChIKey: PKZJJMAMLYCFBU-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.39, ALogP 6.1, HBA 4, HBD 2, PSA 72.48, QED 0.39
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3c(F)c(F)ccc23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: IOGSYIHQPWVGBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8237 nM (pChEMBL 5.079999923706055)
Descriptors: MW 544.39, ALogP 5.36, HBA 4, HBD 2, PSA 81.33, QED 0.35
Compound (SMILES): COC(c1ccccc1)c1ccc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)cc1
InChIKey: KXVQUCOGNGZIQU-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 530.53, ALogP 5.45, HBA 5, HBD 2, PSA 104.22, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC[C@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: VPSYCQPUUYBBBQ-MEQIQYKBSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 614.75, ALogP 5.62, HBA 8, HBD 2, PSA 107.76, QED 0.21
Compound (SMILES): COc1ccccc1-c1cc2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: FIOXKTHGSNIDAO-XMMPIXPASA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 540.67, ALogP 4.45, HBA 9, HBD 1, PSA 84.75, QED 0.37
Compound (SMILES): Cc1ccn(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)n1
InChIKey: HFVREYWKWROYTA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.38, ALogP 1.48, HBA 6, HBD 1, PSA 111.18, QED 0.71
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: WSTVURPFTFHFGE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.42, ALogP 4.73, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XXGMOMHNKQPBKI-ZIQFBCGOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 168.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.4, ALogP -3.09, HBA 9, HBD 5, PSA 184.45, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc32)c1
InChIKey: HRSWZWZJTJWLBM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.55, ALogP 4.33, HBA 5, HBD 3, PSA 91.29, QED 0.39
Compound (SMILES): CSc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: TVSWAZJEAZRITM-TZIWHRDSSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.65, ALogP 4.94, HBA 7, HBD 1, PSA 75.94, QED 0.39
Compound (SMILES): CC(=O)N(CC#Cc1cc(C(N)=O)ccc1Cl)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: INAXOPGJZCFUMW-OTNPHJDUSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length wild-type human NNMT (1 to 270 residues) expressed in Escherichia coli BL21(DE3) cells assessed as apparent inhibition constant preincubated for 30 mins followed by nicotinamide addition by fluorescence-based SAHH-coupled assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 516.39, ALogP 2.02, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): C[C@@H]1[C@@H](OC(=O)Cc2cccnc2)C[C@H]2C[C@@H]1C2(C)C
InChIKey: GTRPAJWFXOHLDS-ATGSNQNLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5597.58 nM (pChEMBL 5.25)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1ccc(OCCn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1
InChIKey: RGRAXDVQTOFMNS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.23, ALogP 5.54, HBA 3, HBD 0, PSA 31.23, QED 0.5
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccncc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: ONUKXFSCPZPZGP-VIJAYCRASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.87, ALogP -0.75, HBA 12, HBD 5, PSA 216.03, QED 0.14
Compound (SMILES): C[C@H](NC(=O)c1c(Nc2ccc(C(F)(F)F)cc2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: BPNWKHVJERWBIT-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor overexpressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP formation preincubated for 15 mins followed by PGE addition and measured after 30 mins by Eu-cAMP tracer based assay
Measurement: IC50 = 569.3 nM (pChEMBL 6.25)
Descriptors: MW 481.47, ALogP 6.13, HBA 4, HBD 3, PSA 83.36, QED 0.31
Compound (SMILES): CC(=O)N(CC#Cc1cc(Cl)cc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ONBZNUXGFPJYOV-OTNPHJDUSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 516.39, ALogP 2.02, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2nc3ccccc3[nH]2)cc1.[I-]
InChIKey: LKULJVNLXLAEPH-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 338.48, ALogP 4.49, HBA 2, HBD 1, PSA 37.91, QED 0.61
Compound (SMILES): O=C(Nc1ccc2nonc2c1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: QAQMEDCDRLHQKR-ZUZCIYMTSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.33, ALogP 3.05, HBA 5, HBD 1, PSA 84.15, QED 0.69
Compound (SMILES): Cc1c(-c2cc3cc(NC(=O)C4CC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIKey: NOHOEIOJJNTGGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged HPK1 CD (1 to 346 residues) (unknown origin) incubated for 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 393.42, ALogP 3.48, HBA 6, HBD 3, PSA 102.16, QED 0.59
Compound (SMILES): N#Cc1cccnc1N(C(=O)c1ccc(-c2cnn3cccnc23)cc1)[C@@H]1CCCNC1
InChIKey: FRLHSPMOHZHMNA-HXUWFJFHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.48, ALogP 3.06, HBA 7, HBD 1, PSA 99.21, QED 0.54
Compound (SMILES): O[C@@H]1CCCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: DNGCXDZRLTYMQV-QGZVFWFLSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 498.43, ALogP 5.36, HBA 7, HBD 3, PSA 86.2, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(=O)O)c(O)c3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: WVOSXMCHFYVJLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 499.31, ALogP 5.79, HBA 8, HBD 3, PSA 126.69, QED 0.29
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CC(=O)c3cc(C)c(C)cc3O2)cc1
InChIKey: CHVBKZCNNABZHY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 60 mins by ELISA assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 478.57, ALogP 4.49, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): CCCCCCN1CCC(CNC(=O)c2ccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)cc2)CC1
InChIKey: WKBXIYAXJMSGNI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 660.93, ALogP 6.56, HBA 8, HBD 2, PSA 99.69, QED 0.16
Compound (SMILES): N#Cc1cccc(OC2CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3CC(=O)O)CC2)c1
InChIKey: QACHYFKKINDCHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 575.45, ALogP 6.03, HBA 6, HBD 1, PSA 108.45, QED 0.29
Compound (SMILES): CC(=O)CC(=O)C1CC(Cl)CCC1=O
InChIKey: HNPGYUDCKPFIMH-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) using TMB as substrate incubated for 90 mins
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 216.66, ALogP 1.51, HBA 3, HBD 0, PSA 51.21, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3ccccn3)C2)cc1
InChIKey: AVVYBGKZHMLYNV-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 361.43, ALogP 1.13, HBA 5, HBD 3, PSA 117.42, QED 0.75
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCOCCNC(=O)c1ccccc1
InChIKey: RVBBVRLDPXGDOT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.59, ALogP 2.37, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): C=S(C)(=O)N(CC(=O)N[C@H](CC(C)C)CN(CC(=O)N[C@H](CCCCN)CN(CC(=O)N[C@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CCN)S(C)(=O)=O)S(=O)(=O)CC(C)C)C[C@@H](CCCCN)NC(=O)CN(C[C@H]1CCCCNC(=O)c2ccc(cc2)C(=O)NCCCC[C@@H](NC(=O)CN(C[C@@H](CCCCN)NC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Cc3cc(O)ccc32)S(=O)(=O)c2ccc(OC)cc2)CN(S(C)(=O)=O)CC(=O)N[C@H](CCCCN)CN(S(=O)(=O)CCN)CC(=O)N1)S(C)(=O)=O
InChIKey: OHSHWNSIVPNUBX-SJBAGMKGSA-N
Target: Ubiquitin-like modifier-activating enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22314
Assay: Binding affinity to Uba1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by fluorescence polarisation assay
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 2760.58
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NC[C@H](O)CNCC1CCCCC1
InChIKey: AGQFRFDHZZBREO-HSZRJFAPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.56, ALogP 3.86, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(CNc4ccc(Br)cc4Cl)o3)[C@H]2SC1
InChIKey: OCJJUGBPSJYDHI-OXQOHEQNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.81, ALogP 3.85, HBA 6, HBD 3, PSA 111.88, QED 0.46
Compound (SMILES): Nc1nccc(Sc2ccc3nc(N4CCC5(CC4)C[C@@H](O)C[C@H]5N)cnc3n2)c1Cl
InChIKey: LANVDWAEBRQKDI-SWLSCSKDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 457.99, ALogP 2.88, HBA 9, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)NCCN)c2)c(Cl)c1Cl.Cl
InChIKey: DOGYHUPOPCRWLK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 461.35, ALogP 4.15, HBA 4, HBD 4, PSA 109.24, QED 0.4
Compound (SMILES): O=C(O)CC[C@H]1CCN(c2nc(N3CC4CCCC43)nc3c2CCC3(F)F)C1
InChIKey: RUTFPJOLTHJFLS-OPFPJEHXSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.45, ALogP 3.19, HBA 5, HBD 1, PSA 69.56, QED 0.83
Compound (SMILES): O=C(NCc1cn2cc(CO)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: XNJKNBRJDPUMBK-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 349.35, ALogP 0.76, HBA 7, HBD 2, PSA 101, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]3NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC3=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LCDREZXMADNRNV-MXTJBBKQSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 20 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 5127.95
Compound (SMILES): N#Cc1cccc(CNC2CCN(CCCOc3cc(=O)oc4cc(-c5cccnc5)ccc34)CC2)c1
InChIKey: HHWHTQLLCMSDMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 7276 nM (pChEMBL 5.139999866485596)
Descriptors: MW 494.6, ALogP 4.75, HBA 7, HBD 1, PSA 91.39, QED 0.27
Compound (SMILES): COc1cnc(Nc2ccc(CS(C)(=O)=O)cc2)nc1Nc1cc(C2CC2)[nH]n1
InChIKey: ZUKXESAZGMJHLJ-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 414.49, ALogP 3.12, HBA 8, HBD 3, PSA 121.89, QED 0.51
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)N(Cc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIKey: STXJJMPGLSNOMC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 30 mins by fluorimetric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 487.97, ALogP 6.32, HBA 6, HBD 0, PSA 76.34, QED 0.17
Compound (SMILES): CC(c1ccc(C(=O)Nc2ccc(F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: LYXJJUVABRQDQS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 485.56, ALogP 4.55, HBA 6, HBD 2, PSA 93.25, QED 0.37
Compound (SMILES): CSc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1
InChIKey: YTEXYNVGPMOTPG-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris membrane incubated for 30 mins in presence of presence of dithiothreitol by LC-APCI/MS/MS analysis
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 298.36, ALogP 3.81, HBA 4, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: XHKLRVAMXWYKMX-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 494.44, ALogP 5.95, HBA 2, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2COC3(CC3)C2)s1
InChIKey: SIAPJDLCRRJSFT-LBPRGKRZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 518.39, ALogP 4.03, HBA 9, HBD 1, PSA 108.35, QED 0.49
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3ccc(F)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: WEZNYJYUQCVHSY-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.3, ALogP 2.23, HBA 6, HBD 2, PSA 120.9, QED 0.74
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3cccc(F)c3)cc1)CC2.[Br-]
InChIKey: MWHQJRHXUBAUSE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 495.57, ALogP 5.14, HBA 3, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(C#N)c3)c(=O)c2)nc(N)n1
InChIKey: OJFPOSJSHWTLTL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 195.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 418.46, ALogP 3.65, HBA 7, HBD 1, PSA 121.38, QED 0.54
Compound (SMILES): Cc1ncsc1-c1cc2c(cc1F)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C)CC2
InChIKey: YTEIJYQXXNZIBS-UUTKHABCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 560.67, ALogP 3.36, HBA 6, HBD 3, PSA 111.63, QED 0.5
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](COP(=O)(O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCN(CC)CC
InChIKey: AYCJYBYINXZVEF-IQZNFALRSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 in human HEK-Blue hTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1457.1
Compound (SMILES): N#Cc1ccccc1COc1ccc(NC(=O)c2c[nH]cn2)cc1-n1cnnn1
InChIKey: WGSQFIPRXLBJJX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.38, ALogP 2.09, HBA 8, HBD 2, PSA 134.4, QED 0.52
Compound (SMILES): Cn1ncc2cc(-c3ncc4[nH]ccc4c3-c3ccc(C#N)cc3)ccc21
InChIKey: BWVRXBJYMPWZAF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 3713 nM (pChEMBL 5.429999828338623)
Descriptors: MW 349.4, ALogP 4.66, HBA 4, HBD 1, PSA 70.29, QED 0.5
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc2oc(-c3ccc(F)cc3)cc2c1
InChIKey: QDCGPTIGXHUUSS-IRXDYDNUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.37, ALogP 3.64, HBA 3, HBD 1, PSA 59.47, QED 0.78
Compound (SMILES): C=C(C)C(=O)N1CCC(CC(=O)N2CCCN(C(=O)c3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)cc3)CC2)CC1
InChIKey: HGPULJGLOILVHQ-SICKRWCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 617.84, ALogP 5.44, HBA 4, HBD 2, PSA 102.06, QED 0.42
Compound (SMILES): Nc1nn(-c2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]ccc23)c2ccccc12
InChIKey: VPVJCSDHDWQTEK-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 426.48, ALogP 3.46, HBA 8, HBD 3, PSA 109.91, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1
InChIKey: FKULEFQVZKNARA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 578.88, ALogP 7.61, HBA 4, HBD 0, PSA 63.68, QED 0.2
Compound (SMILES): N#Cc1ccc(C2CCN(CCC(=O)c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: RUQKWFFPXCSODL-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.43, ALogP 3.39, HBA 5, HBD 0, PSA 62.56, QED 0.76
Compound (SMILES): CC(=O)N1CCc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc2C12CCC2
InChIKey: GUIXVNQJTWENSK-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 431.54, ALogP 3.63, HBA 5, HBD 1, PSA 74.35, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)/N=C(/N=C(\N)NC(C)=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: UUGDKWAHDFWNDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 518.04, ALogP 2.54, HBA 4, HBD 2, PSA 132.82, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)CC3)cc2c1O[C@]1(C)C[C@@H](OC=O)[C@@H](OC=O)C(C)(C)[C@H]1C2
InChIKey: FIHDOLOFALIBNB-XDOKPFJCSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 550.65, ALogP 5.5, HBA 8, HBD 1, PSA 100.52, QED 0.36
Compound (SMILES): O=C(CC(=O)c1cccc(N2CCOCC2)c1)c1ccncc1
InChIKey: XWEDKEPGOROEEE-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 310.35, ALogP 2.37, HBA 5, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCC(O)CC3)c(F)c2)ncc1Cl
InChIKey: ZDECYHRRTPOLGV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 531.96, ALogP 5.04, HBA 7, HBD 4, PSA 116.24, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O
InChIKey: ZTJGPYKSHKYTOS-YWLSILLVSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1841.05
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3c(c2)CC(=O)N3)s1
InChIKey: KMWKIBBJHOJGLS-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.42, ALogP 2.66, HBA 7, HBD 2, PSA 106.1, QED 0.72