lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(F)cc5Br)cc4)c12)CCC3
InChIKey: WMWGSEPZXHYVKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 480.34, ALogP 4.57, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): CO[C@@H]1CCN(c2cc(NC(=O)N3CCCc4cc(CN5C(=O)OC[C@@H]5C)c(C=O)nc43)ncc2C#N)C1
InChIKey: WJCISDOCMRAHDC-OXJNMPFZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.56, ALogP 2.71, HBA 9, HBD 1, PSA 140.99, QED 0.57
Compound (SMILES): CCc1cccc(N2CCN(C/C=C/CNC(=O)c3nc(C)c[nH]3)CC2)c1Cl
InChIKey: PECVDLVWKCIEGG-SNAWJCMRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 401.94, ALogP 3.04, HBA 4, HBD 2, PSA 64.26, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cc1
InChIKey: QQEHYBZQIWAHGI-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: PEXRYIBGQGPMNA-GNNUASRNSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 603.71, ALogP 4.89, HBA 11, HBD 0, PSA 111.22, QED 0.12
Compound (SMILES): Cc1c(C(=O)N2C[C@@H]3CN(C(=O)OC(C)(C)C)[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KWNWRIVERQRMKC-CZUORRHYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.48, ALogP 1.21, HBA 8, HBD 1, PSA 117.83, QED 0.64
Compound (SMILES): Cc1nn(CC2CC2)nc1-c1ncnc2[nH]ccc12
InChIKey: LOHDDGKYDGJSDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human C-terminal 6His-tagged JAK2 (808 to end amino acids) expressed in Sf21 cells measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 254.3, ALogP 1.93, HBA 5, HBD 1, PSA 72.28, QED 0.77
Compound (SMILES): COc1c(-c2ccncc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: OHQYMOYKHHFNOX-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP5 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 17180 nM (pChEMBL 4.760000228881836)
Descriptors: MW 452.46, ALogP 4.55, HBA 5, HBD 2, PSA 105.59, QED 0.44
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCCC5(CCCNC5)C4)cc3)sc2n1
InChIKey: CJRBGLHFNGAPLC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.65, ALogP 4.13, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CC3)n([C@H]3CCCNC3)c2n1
InChIKey: MPFTYTXJRHGYBP-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.28, ALogP 3.13, HBA 4, HBD 2, PSA 72.94, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: FFPRVNMTGHCFHI-WKIBDEHUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 971.09, ALogP -2, HBA 14, HBD 13, PSA 398.19, QED 0.02
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3cccc(C(F)(F)F)c3)c(=O)c3ccccc32)cc1
InChIKey: IVOKPEDWUKQUED-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 483.45, ALogP 3.59, HBA 6, HBD 2, PSA 93.33, QED 0.32
Compound (SMILES): CCCN(C)c1cc2c(N3CCC(c4ccccc4OC)CC3)nc(C3CC3)nc2cc1C
InChIKey: KSHXVUSDZMOQHM-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 444.62, ALogP 6.05, HBA 5, HBD 0, PSA 41.49, QED 0.44
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cccc(Cl)c5)cc4)c12)CCC3
InChIKey: JTQFKTQPNVVZSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 417.9, ALogP 4.33, HBA 5, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCF)C6)C5)cn4)ncc3F)c21
InChIKey: JNCZJPCSDVTXED-QGZVFWFLSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.57, ALogP 4, HBA 8, HBD 1, PSA 75, QED 0.57
Compound (SMILES): C[C@@](Cc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)NCC(=O)CF
InChIKey: RKDJXWHGULONGI-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.42, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1cccc(Oc2ccccc2)c1
InChIKey: WZCAAQQAJVIJDV-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.32, ALogP 3.64, HBA 4, HBD 1, PSA 51.46, QED 0.8
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@H]5NCC[C@H]54)cc3)sc2n1.Cl
InChIKey: IGUCPBZHASWPSR-STYNFMPRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.57, ALogP 3.1, HBA 6, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1
InChIKey: QZRQQAJDHIPRHE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.38, ALogP 4.72, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCCOC2)nc1F
InChIKey: JAZOCUNZCUBRJX-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.43, ALogP 3.92, HBA 7, HBD 1, PSA 91.85, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)cc2c(C3CCS(=O)(=O)CC3)c[nH]c12
InChIKey: CKNZVFDNPYSVSS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in human CD14-positive monocytes assessed as reduction in LPS-stimulated TNFalpha secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by Alpha screen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.45, ALogP 3.37, HBA 3, HBD 2, PSA 93.02, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: JJCUWNNRXLJESQ-HTIJBOQQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H] UR-MK300 from human neurotensin receptor 1 expressed in HT-29 cells incubated in dark after 30 mins by liquid scintillation counter analysis
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1396.81
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1Cc1ccccc1)N(C)C
InChIKey: DCWZLGBGEUHXOE-UJFKDBHOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 668.88, ALogP 4.02, HBA 8, HBD 2, PSA 134.35, QED 0.18
Compound (SMILES): CC(=O)Nc1ccc2c(-c3cccs3)ccnc2c1O
InChIKey: XPLAFVDOIZNULQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by luciferase based TOPFlash reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.34, ALogP 3.63, HBA 4, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): COc1ccccc1/C=C/C1=NN(c2ccccc2)C(=O)CC1
InChIKey: FESVWZMXGAMHSD-VAWYXSNFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 134.58 nM (pChEMBL 6.869999885559082)
Descriptors: MW 306.37, ALogP 3.89, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cc(F)cc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: FRVOCFJDZQHLPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 466.5, ALogP 2.81, HBA 9, HBD 2, PSA 92.5, QED 0.47
Compound (SMILES): CC1(C)NC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21
InChIKey: UXUOPEZBIADVDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 2.81, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JZQLXDVEZSBYDH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.5, ALogP 0.8, HBA 8, HBD 1, PSA 125.67, QED 0.46
Compound (SMILES): CCc1nc(Nc2ccc(C(N)=O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: KTXUGBASHFHWES-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 353.81, ALogP 3.6, HBA 5, HBD 2, PSA 93.79, QED 0.73
Compound (SMILES): O=C(NCc1ccc[nH]c1=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: YWAAEWMMJTYEGK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.49, ALogP 1.97, HBA 6, HBD 4, PSA 115.56, QED 0.33
Compound (SMILES): Cc1cc(-c2cc(S(=O)(=O)N(C)C)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: AMUSRMDMTFQPQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 460.46, ALogP 3.32, HBA 6, HBD 1, PSA 96.77, QED 0.49
Compound (SMILES): C[C@@H]1CN(C#N)C[C@H]1NC(=O)c1ncc(-c2ccccc2)s1
InChIKey: WBTJZINHZXMKFB-DGCLKSJQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 312.4, ALogP 2.34, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): COC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
InChIKey: DOWBWDFYBJXHFI-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 328.37, ALogP 4.45, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): COc1nn(-c2ccc(F)cc2)c(=O)o1
InChIKey: HMXNKQYIZKJTOG-UHFFFAOYSA-N
Target: Phosphatidylserine lipase ABHD16A (SINGLE PROTEIN), Homo sapiens
UniProt: O95870
Assay: Inhibition of recombinant human ABHD16A expressed in HEK293T cells incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 210.16, ALogP 0.97, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Br)cc5)CC4)cc3)c12
InChIKey: HSXXEDHFRWHJOH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 504.39, ALogP 4.17, HBA 4, HBD 2, PSA 95.32, QED 0.44
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCc1ncccc1F)c1coc(CCN(CCc2nc3ccccc3[nH]2)CCc2nc3ccccc3[nH]2)n1
InChIKey: RUFLZLILDKTIQV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 552.61, ALogP 4.22, HBA 7, HBD 3, PSA 128.62, QED 0.21
Compound (SMILES): O=C(O)C(Cn1cnc2cc(F)c(F)cc21)P(=O)(O)O
InChIKey: XWMOZTADYNUFHE-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.16, ALogP 0.95, HBA 4, HBD 3, PSA 112.65, QED 0.72
Compound (SMILES): COc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: DBCMGEUCLGVZMZ-OEAKJJBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.43, ALogP 4.88, HBA 4, HBD 0, PSA 43.71, QED 0.63
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)C4CC4)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: OVBFFNLXWQHEOI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 519.62, ALogP 4.63, HBA 6, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: WGBJIDXHKVFABB-GCOMSUROSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1596.81
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)C1
InChIKey: BWCSPBKMOKIKAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62689
Assay: Inhibition of JAK2 in Lewis rat T cells assessed as reduction in IL-2-induced cell proliferation measured after 72 hrs by alamar blue staining based fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.4, ALogP 1.08, HBA 8, HBD 1, PSA 107.75, QED 0.71
Compound (SMILES): CN(C)C(=O)CSc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: MQQWTMURCBMKAT-QXFUBDJGSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.5, ALogP -1.54, HBA 12, HBD 3, PSA 188.78, QED 0.42
Compound (SMILES): Nc1cc(OCCOCCOCCOCCOc2cc(N)nc3ccccc23)c2ccccc2n1
InChIKey: QUARESYILPYSMH-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478.55, ALogP 3.46, HBA 9, HBD 2, PSA 123.97, QED 0.26
Compound (SMILES): CCCCCCNn1nnc2ccccc21
InChIKey: KEORVLGDGGSNJB-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate preincubated with NADPH for 30 mins followed by substrate addition and measured after 10 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 218.3, ALogP 2.56, HBA 4, HBD 1, PSA 42.74, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BUXILZCQQYIZOM-VFDOSWKKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 789.98, ALogP 1.41, HBA 9, HBD 9, PSA 256.97, QED 0.05
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)c4cccc(C)n4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: OMDXTFNEXXOCHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human PBMC assessed as reduction in cytostim-induced IFNgamma production after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.51, ALogP 3.11, HBA 7, HBD 2, PSA 119.51, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1
InChIKey: OQDLCRSLKGGECD-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 550.43, ALogP 3.67, HBA 8, HBD 6, PSA 191.2, QED 0.18
Compound (SMILES): C#CCN1CCC(/C=C\c2ccc(C3CC3)cc2)CC1
InChIKey: ZXUYGLWTOBEVCF-ARJAWSKDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 2640.1 nM (pChEMBL 5.579999923706055)
Descriptors: MW 265.4, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C=CC(=O)NC1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)CC1
InChIKey: MQNZARJVRSNEJL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 145.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 461.59, ALogP 5, HBA 7, HBD 2, PSA 95.06, QED 0.41
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: LGCFXVVGGHLWMO-RJMZHZDQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 976.11, ALogP -2.01, HBA 13, HBD 14, PSA 375.28, QED 0.02
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)n[nH]2)cc1
InChIKey: IHVYISFJPUVGPN-DYVFJYSZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.38, ALogP 1.71, HBA 5, HBD 1, PSA 85.25, QED 0.86
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(CCCc1cn(CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)COC(=O)c3c(C)cccc3C)C(C)C)nn1)c1c(C)cc(C)n1[B-]2(F)F
InChIKey: GJDIEZCMDLZTEX-SOPOFMBBSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of full length wild type human N-terminal GST-tagged MALT1 catalytic domain (325 to 760 residues) expressed in Escherichia coli BL21 (DE3) using Ac-LVPipR-ACC as substrate measured after 2 hrs by microplate reader assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1097.18
Compound (SMILES): O=C(Nc1cccc([C@@H]2CN(c3ncnc4[nH]ccc34)CCN2CCO)c1)Nc1c(F)cccc1N1CCCC1
InChIKey: ZJSNZHATZAWKIQ-VWLOTQADSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 544.64, ALogP 4.2, HBA 7, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)NC1CCCC1
InChIKey: DKXKRZXLJKXXSP-LLVKDONJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 358.45, ALogP 2.09, HBA 6, HBD 3, PSA 104.7, QED 0.76
Compound (SMILES): CC(C)(O)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: YQUSXNRKHZXSGH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.86, ALogP 5.55, HBA 3, HBD 1, PSA 37.53, QED 0.52
Compound (SMILES): CN(CCOc1cc(COc2ccccc2)on1)C1CCCCC1.Cl
InChIKey: HINNLIOMVAVPKI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 330.43, ALogP 3.9, HBA 5, HBD 0, PSA 47.73, QED 0.73
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nn1)N1CCN(C2CCC2)CC1
InChIKey: FXRVKROUMRAURP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 368.4, ALogP -0.09, HBA 8, HBD 1, PSA 104.42, QED 0.69
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4cccc(C#N)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SNWLQRMTIIHCHY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.57, ALogP 2.47, HBA 10, HBD 1, PSA 128.21, QED 0.39
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)O)c2)n1
InChIKey: WBMZQEFPLSXGPI-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 500.55, ALogP 2.69, HBA 7, HBD 4, PSA 158.16, QED 0.1
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ncnn2C)c1OC
InChIKey: ADUVYCIENFVLEM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 462.49, ALogP 3.58, HBA 9, HBD 3, PSA 118.88, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(F)c1
InChIKey: HAQMQDDWVQZFKC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): N#Cc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIKey: MEWIMDIPLNOYGN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 428.41, ALogP 2.25, HBA 6, HBD 5, PSA 177.75, QED 0.32
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C1CCCNC1
InChIKey: GWKFSEBXMNYRAB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 467.66, ALogP 2.75, HBA 8, HBD 2, PSA 68.79, QED 0.7
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2C)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: HBMOZWXKIRNKRZ-JLBFBPAZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human full length SGLT1 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.5, ALogP 2.39, HBA 6, HBD 3, PSA 79.15, QED 0.75
Compound (SMILES): Cc1cc(=O)n2nc(SCc3cccc([N+](=O)[O-])c3)nc2[nH]1
InChIKey: XZGHBUBWVBSIGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system reduction in phosphorylation using tyrosine 4 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.33, ALogP 1.93, HBA 7, HBD 1, PSA 106.19, QED 0.45
Compound (SMILES): CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OCC)n1
InChIKey: VIVCBJFXYOMLNT-QLWXXVCSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 642.57, ALogP 6.32, HBA 8, HBD 1, PSA 86.17, QED 0.18
Compound (SMILES): CC1(C)C[C@H](c2c[nH]c3c(C(N)=O)cc(-c4ccc(F)cc4)cc23)CCS1(=O)=O
InChIKey: YGYGASJNJTYNOL-CQSZACIVSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in human CD14-positive monocytes assessed as reduction in LPS-stimulated TNFalpha secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by Alpha screen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.5, ALogP 4.14, HBA 3, HBD 2, PSA 93.02, QED 0.67
Compound (SMILES): Cc1cn(-c2ccc(C(=O)N(C)[C@@H]3CCN(C#N)C3)cc2F)cn1
InChIKey: FFBLJPPQYUNUEM-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.36, ALogP 1.95, HBA 5, HBD 0, PSA 65.16, QED 0.81
Compound (SMILES): CCn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CCO)c3c2)cn1
InChIKey: SNHPXXIWKXDIMS-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 517.54, ALogP 4.06, HBA 7, HBD 3, PSA 105.2, QED 0.29
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cn3)c2)cc1
InChIKey: RJRJEZAWVRHQEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 397.46, ALogP 1.79, HBA 6, HBD 3, PSA 141.06, QED 0.58
Compound (SMILES): COC(=O)c1c(NC(=O)N2CCCCC2)sc2c1CCCC2
InChIKey: YAXLUMLLCYXMAZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 195.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 322.43, ALogP 3.43, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1cccc(-n2cc(O)c(=O)cc2C)c1
InChIKey: WBPQTWBYELYZQA-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 231.25, ALogP 1.86, HBA 4, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): Cc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CCN(CC(F)(F)F)CC1
InChIKey: HEDOXHZJJVYHFH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.37, ALogP 0.84, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): COc1ccc(CN2CC=C(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: HDARUHQXURTTIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 318.42, ALogP 4.47, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(Cl)cc2)s1
InChIKey: KZFHOVXSDPXLQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.27, ALogP 6.37, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)[C@H]1OCCN[C@@H]1CO2
InChIKey: HDQVTWXXANYCIU-MWLCHTKSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 207.23, ALogP 0.81, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@@H](C)C4)cc3)sc2n1
InChIKey: BMKOYHNQTRFGLM-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.56, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): O=C(c1ccccc1)N1CCCc2[nH]c3ccc(F)cc3c2C1
InChIKey: CHAQNPLLDMSFGR-UHFFFAOYSA-N
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 upto 5 mins by Ellman's method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 308.36, ALogP 3.9, HBA 1, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): O=C(/C=C/c1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1)c1ccccc1O
InChIKey: SXZXJRPONOQNNJ-VHEBQXMUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 435.48, ALogP 6.63, HBA 4, HBD 1, PSA 66.84, QED 0.27
Compound (SMILES): O=C(CN1CCOCC1)N[C@H]1CC[C@H](Nc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1
InChIKey: ZXATZKPFQCMICU-WGSAOQKQSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.01, ALogP 3.1, HBA 8, HBD 3, PSA 112.47, QED 0.37
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)s1
InChIKey: COGCORROFSOJTQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes assessed as inhibitory constant using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: Ki = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 464.59, ALogP 3.73, HBA 6, HBD 2, PSA 87.9, QED 0.56
Compound (SMILES): C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)C1=O
InChIKey: MRADVJWFCVGIRG-IBGZPJMESA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.39, ALogP 1.89, HBA 5, HBD 2, PSA 115.89, QED 0.58
Compound (SMILES): COc1cc(N(Cc2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: MUYPZCFQVDTEIT-PMACEKPBSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of LTC4 production preincubated for 45 mins followed by zymosan stimulation and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.44, ALogP 5.49, HBA 5, HBD 1, PSA 79.73, QED 0.33
Compound (SMILES): CC[C@@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: DGYSAXDYYWORIW-OAQYLSRUSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human recombinant GST-tagged DDR1 (440 to 876 residues) expressed in baculovirus infected Sf9 insect cells using fluorescein-poly GAT as substrate preincubated for 1 hr measured after 1 hr in presence of ATP by TR-FRET LanthaScreen assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): Cc1cnc2c(c1)nc(-c1cccnc1N)n2-c1ccc(CN)cc1.Cl
InChIKey: MWWLSEJIQQNGGX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of full length unphosphorylated AKT2 (1 to 481 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 330.4, ALogP 2.83, HBA 6, HBD 2, PSA 95.64, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Cl
InChIKey: VVGWLEPPAHMEIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 400.91, ALogP 2, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: LYCSSSDWYHYSKL-ATZFVZJKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by spectrophotometric method
Measurement: IC50 = 530.9 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1449.69
Compound (SMILES): CC(Cc1cc2ccccc2nc1N)C(=O)NC[C@@]12CCCO[C@@H]1CCOC2
InChIKey: PHKAPBRNTVXSDM-ZGELDQQJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 383.49, ALogP 2.7, HBA 5, HBD 2, PSA 86.47, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LFSCUIHETBMNDY-VFDOSWKKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 789.98, ALogP 1.41, HBA 9, HBD 9, PSA 256.97, QED 0.05
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: GXDGJFIBYNZDAU-FPPGZCKWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 834.97, ALogP 6.63, HBA 10, HBD 4, PSA 193.1, QED 0.11