lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: LDJTYBMZDFFZQK-NKYAFPQCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 884.09, ALogP -0.56, HBA 10, HBD 10, PSA 311.34, QED 0.04
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)[C@@H](C)O)C(=O)OCC
InChIKey: YZHWCNAARSDWKS-ANKZKROLSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 537.57, ALogP -0.21, HBA 10, HBD 5, PSA 189.59, QED 0.15
Compound (SMILES): Nc1nc(C(F)(F)F)c(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)s1
InChIKey: WQMLEVGSCYDMJL-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.54, ALogP 2.88, HBA 7, HBD 2, PSA 108.63, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(F)c2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: GEGAHMIBPFSFDY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 558.62, ALogP 5.9, HBA 8, HBD 4, PSA 135.09, QED 0.24
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccoc6)CC5)cc4)CC3)c2c1
InChIKey: IXQVEZZNTMRZAV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 9.61 nM (pChEMBL 8.020000457763672)
Descriptors: MW 563.75, ALogP 6.26, HBA 6, HBD 1, PSA 79.51, QED 0.22
Compound (SMILES): Cn1c(NCc2ccccc2)c(C#N)c2c(N)ncnc21
InChIKey: SHZVOLCSHYXGJQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 3532 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.32, ALogP 2.03, HBA 6, HBD 2, PSA 92.55, QED 0.76
Compound (SMILES): Cc1c(COc2nc(N[C@@H](Cc3c[nH]cn3)C(=O)O)nc(OCc3cccc(C#N)c3)n2)cccc1-c1ccccc1
InChIKey: SWPNBTPUAGNDBO-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 561.6, ALogP 4.71, HBA 9, HBD 3, PSA 158.93, QED 0.19
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2cccc(OC(F)(F)F)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: VNBSSZXDCUBEHO-GKCIPKSASA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 591.51, ALogP 3.84, HBA 6, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: WQJVKTYKBZEWOM-OSHDFYASSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 69823.24 nM (pChEMBL 4.159999847412109)
Descriptors: MW 945.13, ALogP -2.42, HBA 12, HBD 13, PSA 369.46, QED 0.02
Compound (SMILES): C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
InChIKey: NTMHANUAAIYVMJ-YDHSSHFGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 0.5167 nM (pChEMBL 9.289999961853027)
Descriptors: MW 587.08, ALogP 5.29, HBA 10, HBD 1, PSA 127.85, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: HQPCDAHPBGFJEA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human HDAC8 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 468.43, ALogP 3.75, HBA 4, HBD 2, PSA 86.71, QED 0.18
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(NC(=O)c2cc(CN3CC[C@H](F)C3)nc(C3CC3)n2)c1
InChIKey: UJPCEGZYLTYRNC-BXKMTCNYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 517.53, ALogP 4.26, HBA 7, HBD 1, PSA 88.83, QED 0.45
Compound (SMILES): Cc1cc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cc(C)n1
InChIKey: FCGCPWMOODPXFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 420.52, ALogP 6.13, HBA 6, HBD 2, PSA 86.52, QED 0.4
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3cc(F)c(C4COCCO4)cc32)OC1
InChIKey: QKCDIIOEHZUWLP-IRXMKASPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: R132H IDH1 Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 471.53, ALogP 3.87, HBA 7, HBD 1, PSA 82.15, QED 0.72
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3)nc(NC(C)(C)N3CCOCC3)c2C#N)cc(OC)c1OC
InChIKey: CPMCCGVHGWGXNB-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.67, ALogP 4.81, HBA 10, HBD 1, PSA 101.76, QED 0.29
Compound (SMILES): O=c1c(Nc2ccc3c(c2O)S(=O)(=O)CC=C3)c(Nc2cccc(Cl)c2Cl)c1=O
InChIKey: BHNRCHFYQXLLME-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.29, ALogP 3.58, HBA 7, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): O=C(NCCO)c1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)c1
InChIKey: KIJVOFZCUHAQOC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 525.67, ALogP 3.76, HBA 6, HBD 3, PSA 115.81, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccnc(C(=O)O)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: OCQFVEPSPSOBAA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 502.92, ALogP 4.6, HBA 8, HBD 4, PSA 141.74, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: PDEATDKYRXVLKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 406.29, ALogP 1.76, HBA 4, HBD 1, PSA 97.54, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cccc(-c3cccc(O)c3)c2)cc1
InChIKey: PADLTQZREGKSNE-BQYQJAHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 331.37, ALogP 4.35, HBA 3, HBD 3, PSA 69.56, QED 0.38
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2cccc(Cl)c2)Sc2ccccc21
InChIKey: HYLDRRBXBSQMLF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.84, ALogP 4.62, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC(CO)C3)ccn2)c1
InChIKey: SWABAFVLSODUKM-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 434.5, ALogP 1.87, HBA 7, HBD 2, PSA 113.24, QED 0.59
Compound (SMILES): O=P(O)(O)Oc1ccc(OCCOc2ccc(OP(=O)(O)O)c(OP(=O)(O)O)c2)cc1OP(=O)(O)O
InChIKey: RTQLGGKEKRUTOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of 2-FAM-InsP5 binding to human SHIP2 catalytic domain (419 to 832 residues) assessed as change in polarization by fluorescence polarization based displacement assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 598.18, ALogP 1.03, HBA 10, HBD 8, PSA 285.5, QED 0.12
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NCC(C)(C)C)nc(Nc2ccc(C#N)cc2)n1
InChIKey: VYLKBZFSRDHWOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 508.58, ALogP 6.38, HBA 9, HBD 2, PSA 125.11, QED 0.28
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)N(C)C3CCCCC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: NCOAPJSPAISDOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 548.73, ALogP 4.6, HBA 5, HBD 1, PSA 86.09, QED 0.59
Compound (SMILES): Cc1cc(-c2cnc(C#N)nc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: LDFBIIFIIBYRMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.46, ALogP 4.78, HBA 8, HBD 2, PSA 123.2, QED 0.47
Compound (SMILES): O=C(NCc1ncc[nH]1)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: VQBXCSJYPHFTRS-SAZUREKKSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.43, ALogP 5.15, HBA 3, HBD 3, PSA 82.8, QED 0.4
Compound (SMILES): CC(CO)(CO)NC(=O)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: FJOOWXTVNOYWBJ-CTYIDZIISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.48, ALogP 3.79, HBA 3, HBD 5, PSA 97.38, QED 0.37
Compound (SMILES): CCC(=O)OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1
InChIKey: BCWQOEHQWJPWDQ-PFXBLUCKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.59, ALogP 1.95, HBA 6, HBD 2, PSA 100.21, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(-c3ccccc3)cc2)sc2c1CCC2
InChIKey: WPXNRXJVYJEYQP-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.58, ALogP 5.89, HBA 4, HBD 2, PSA 50.36, QED 0.4
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O
InChIKey: GVXBHDXRTCRSNL-SFTDATJTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 538.57, ALogP 3.4, HBA 7, HBD 0, PSA 66.73, QED 0.5
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccc(C)cc2)CC1)c1ccccc1
InChIKey: WEOXOZLABUTHRD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 168.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.56, ALogP 5.08, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CN(C)C(=O)c1cc(-c2cnc3c(c2)C2(CCC2)CN3)ccc1N
InChIKey: CWRLRGAKVCPJBJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by TDI- high-throughput based mass spectrometry method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.88, HBA 4, HBD 2, PSA 71.25, QED 0.83
Compound (SMILES): CN(Cc1ccns1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: CWSGBRPOCCKXNF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.63, ALogP 3.62, HBA 7, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)CCS)cc1
InChIKey: HXCPLYVTRZCDCN-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.39, ALogP 1.2, HBA 4, HBD 2, PSA 66.48, QED 0.8
Compound (SMILES): CC(NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)C(N)=O
InChIKey: UBVPDTMIAKQIBT-ORBXIRMBSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 415.42, ALogP 3.74, HBA 2, HBD 3, PSA 87.98, QED 0.59
Compound (SMILES): OCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: QAIZRHXQMNGPHM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 441.22, ALogP 1.41, HBA 10, HBD 4, PSA 146.51, QED 0.19
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccoc2)[nH]c2ccccc12
InChIKey: VENMAPSHAVXTAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.36, ALogP 4.84, HBA 3, HBD 1, PSA 72.07, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@]3(O)C[C@H]4CC[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FDICBXOKCHRLGB-MQNCWCGJSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 517.55, ALogP 6.85, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): Cn1c(NCCNc2c3c(nc4cc(F)ccc24)CCCC3)nc(-c2ccncc2F)cc1=O
InChIKey: AYQCSGUUVBOUDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 462.5, ALogP 4.07, HBA 7, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): COc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCNC(C)=O
InChIKey: OYYGCDXCNDVIDJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.54, ALogP 3.73, HBA 6, HBD 2, PSA 81.71, QED 0.51
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(N)cc3)CC2)nc2c1COC2
InChIKey: YGNQSSDLGANDLC-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.62, ALogP 5.11, HBA 8, HBD 2, PSA 109.32, QED 0.34
Compound (SMILES): Cn1c(-c2ccccc2)c(C#N)c2c(N)ncnc21
InChIKey: YYIQRWXDIQNTRL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 249.28, ALogP 2.09, HBA 5, HBD 1, PSA 80.52, QED 0.72
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C2(c3ccc(Cl)cc3)CCCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: AWPMUJWFDZHQGW-NWVWQQAFSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 610.07, ALogP 4.79, HBA 5, HBD 3, PSA 113.6, QED 0.34
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/OCc1ccc(C(=O)O)cc1
InChIKey: NJZRMDIUNLESHX-HXKJARSHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 565.37, ALogP -1.13, HBA 12, HBD 6, PSA 239.57, QED 0.15
Compound (SMILES): CN(C)S(=O)(=O)CCNCc1ccc(F)c2cccnc12
InChIKey: PCOOGWFOGZFXFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor incubated for 2 hr by radioligand binding assay
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 311.38, ALogP 1.35, HBA 4, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccc(CN)cc3)cc2=O)C(C)(C)C1
InChIKey: QPFVKDKXQRETEI-QYWNIODHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.68, ALogP 3.97, HBA 6, HBD 2, PSA 101.45, QED 0.61
Compound (SMILES): O=Cc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: PUYGMNZNDICVPO-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluorimetric analysis
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 225.67, ALogP 1.99, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6ccccc6c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: PXEMKHYUEBWHLD-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.57, ALogP 3.98, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)CCC3CCCCC3)CC2)c(=O)cc1-c1ccccc1
InChIKey: DXTDHTGHJUSIAU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.7, ALogP 4.71, HBA 5, HBD 1, PSA 82.85, QED 0.55
Compound (SMILES): CC1=C(C(=O)Nc2cccc(CO)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: PXHZLTZIOXCTSR-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 487.95, ALogP 5, HBA 7, HBD 4, PSA 111.78, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)cn1
InChIKey: BRNXSZHLDOTWHB-DENIHFKCSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 34470 nM (pChEMBL 4.460000038146973)
Descriptors: MW 545.95, ALogP 4.48, HBA 5, HBD 4, PSA 112.22, QED 0.36
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc(C(=O)N5CCOCC5)c(N)c4)c3)c3ncnc(N)c23)n1
InChIKey: RBPQKGQXNKASCK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 525.57, ALogP 2.43, HBA 11, HBD 2, PSA 152.23, QED 0.32
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cc(Cl)ccc3o2)N1
InChIKey: UZKAOSMFESFMJD-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 537.36, ALogP 5.25, HBA 8, HBD 4, PSA 141.74, QED 0.27
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(OC(F)(F)F)c2)c1
InChIKey: YBQLLWYDGORXMB-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.43, ALogP 4.82, HBA 6, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: TYDDYFMWLAYMHG-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.66, ALogP 3.22, HBA 9, HBD 3, PSA 115.74, QED 0.52
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)CC2
InChIKey: IAPCRLSYLOVVNK-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.96, ALogP 3.94, HBA 8, HBD 2, PSA 101.1, QED 0.44
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNC[C@H]3CO)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: MRYFQWUGZYREMF-RSKOIFRYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 606.81, ALogP 3.52, HBA 7, HBD 3, PSA 115.11, QED 0.42
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C#N)cc3)nc12
InChIKey: WLHOGUHIXYVTOJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.41, ALogP 3.28, HBA 6, HBD 2, PSA 100.51, QED 0.67
Compound (SMILES): COC1CCN(C(=O)[C@@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)CC1
InChIKey: KIPLKEXANPIPQB-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.47, ALogP 1.67, HBA 7, HBD 2, PSA 105.14, QED 0.81
Compound (SMILES): CC1(NS(=O)(=O)c2cccc(NC(=O)c3cccnc3N3CCC4(CC3)CC4)c2)CC1
InChIKey: YURJWXBQFAWZIA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 440.57, ALogP 3.55, HBA 5, HBD 2, PSA 91.4, QED 0.72
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c(C(F)(F)F)c2)NC1=O
InChIKey: RBMCJUWMZVILNQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 594.6, ALogP 6.48, HBA 8, HBD 4, PSA 135.09, QED 0.21
Compound (SMILES): O=C(O)Cc1csc2c(F)c(O[C@@H]3COc4nc(C(F)(F)F)ccc43)cc(Cl)c12
InChIKey: WYDPSHZQLAAEDF-LLVKDONJSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 447.79, ALogP 5.25, HBA 5, HBD 1, PSA 68.65, QED 0.55
Compound (SMILES): O=C(NCCCN1CCCC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: BGOSSLWIVVRRDE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human hepatic CYP1A2 expressed in baculovirus insect cell expression system in presence of CEC substrate measured by fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 3.22, HBA 5, HBD 1, PSA 66.71, QED 0.32
Compound (SMILES): CS(=N)(=O)c1cn(CC2(O)CCN(C(=O)N3CCOC[C@H]3c3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: LFDIAFNDZBOGGK-MIGPJLALSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 604.77, ALogP 4.74, HBA 7, HBD 2, PSA 115.93, QED 0.44
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2cccc(F)c2)c(F)c1F)c1c(O)nn2ccccc12
InChIKey: JMAWCHYKHAQTSI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate preincubated for 5 mins followed by substrate addition by DCIP assay
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 419.31, ALogP 4.65, HBA 4, HBD 2, PSA 66.63, QED 0.38
Compound (SMILES): CCc1cc(C)n(C)c(=O)c1CN1CCc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O
InChIKey: ZHGGDPSSPHEZSS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 474.39, ALogP 5.03, HBA 5, HBD 0, PSA 68.34, QED 0.53
Compound (SMILES): CCC(CCc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: KOGBMEXOZBVZLG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.44, ALogP 5.34, HBA 3, HBD 2, PSA 53.35, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)CCC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: FNLGKTXSNHCRSZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 533.59, ALogP 4.08, HBA 5, HBD 1, PSA 82.85, QED 0.61
Compound (SMILES): Fc1ncccc1-c1cc2[nH]c3ccncc3c2cn1
InChIKey: AYEZLVHJCRYLRC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 264.26, ALogP 3.31, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): COc1cc(-c2nc(SCc3ccc4ccccc4c3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIKey: WSTFZJXDCONLEI-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 557.66, ALogP 5.16, HBA 12, HBD 0, PSA 120.86, QED 0.14
Compound (SMILES): COc1cc(CCc2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)cc(OC)c1
InChIKey: IJMRXUCDOJIYNC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 4.86, HBA 7, HBD 1, PSA 102.88, QED 0.42
Compound (SMILES): CC1(C)CCN(Cc2ccc(C(=O)NC3CCN(c4cc(NCc5ccccc5)ncn4)CC3)cn2)CC1
InChIKey: WPMULMRBSZTEGN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 513.69, ALogP 4.5, HBA 7, HBD 2, PSA 86.28, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cncnc1)C(=O)C(F)(F)F
InChIKey: VFGGQRCQDDIWIK-HJOGWXRNSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 604.03, ALogP 3.47, HBA 6, HBD 3, PSA 130.15, QED 0.29
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: VYHFAHCHRHNJPA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 521.15, ALogP 6.75, HBA 4, HBD 3, PSA 69.81, QED 0.23
Compound (SMILES): CC1(C)COC(c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)=N1
InChIKey: QDQCEQVAMXMSNZ-HTCVQUQYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 547.59, ALogP 3, HBA 11, HBD 2, PSA 133.14, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3([C@@H](C)O)CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: VSVHAGOAKHPZRL-HXUWFJFHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 604.72, ALogP 4.31, HBA 8, HBD 3, PSA 127.76, QED 0.41
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nc4[nH]ccc34)cn2)C1
InChIKey: QENXNFNQQOSOIZ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 844.91, ALogP 2.64, HBA 14, HBD 4, PSA 248.48, QED 0.14
Compound (SMILES): CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YWNMAFCGUIGVDU-HZMLVDQPSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 751.62 nM (pChEMBL 6.119999885559082)
Descriptors: MW 943.16, ALogP -1, HBA 11, HBD 12, PSA 349.23, QED 0.03
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CCN(C(=O)OCc3ccccc3)CC2=O)C2(CCCC2)C1
InChIKey: GMGZNPMYFKGUOO-LYYPKXFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 553.74, ALogP 4.6, HBA 5, HBD 1, PSA 90.39, QED 0.53
Compound (SMILES): CCc1ccccc1-c1nc(NCc2ccccn2)c2ccccc2n1
InChIKey: NJTGCONWTGQKGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.43, ALogP 4.87, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: DUZAPGJNANFHTF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 348.37, ALogP 2.62, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: GQNSENQYHXKTOP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 520.6, ALogP 4.09, HBA 6, HBD 0, PSA 58.14, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCCc2cccc(/N=N\c3ccccc3)c2)nn(CCCCCO)c1-c1ccccc1
InChIKey: HEZWOHSKTQSNFY-KARKAFJISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 495.63, ALogP 6.41, HBA 6, HBD 2, PSA 91.87, QED 0.18
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](O)CC3)n2)cn1
InChIKey: WOTJZQMSLYWZGS-HOMQSWHASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 18.12 nM (pChEMBL 7.739999771118164)
Descriptors: MW 396.37, ALogP 2.45, HBA 7, HBD 4, PSA 126.05, QED 0.61
Compound (SMILES): COC1CN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: WUNVKARTCSOQRI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.47, ALogP 1.94, HBA 6, HBD 2, PSA 91.73, QED 0.5