lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(CCN4C(=O)c5ccccc5C4=O)nn3)cc2)nc2ccsc12
InChIKey: HEUXSAOOJUSGKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 612.68, ALogP 6.27, HBA 11, HBD 1, PSA 138.92, QED 0.2
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1C#N)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: XORPGTGNAJHWCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 642.62, ALogP 7.36, HBA 10, HBD 1, PSA 124.7, QED 0.13
Compound (SMILES): Cn1ncc2c(NC34CC(C3)C4)nc(NCC3(N)CC3)nc21
InChIKey: RNRAIQRJNBCXRS-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 299.38, ALogP 1.23, HBA 7, HBD 3, PSA 93.68, QED 0.77
Compound (SMILES): Cc1ncc([C@H](C)NC(=O)c2ccc3[nH]c(=O)n([C@H](C)C(C)(C)C)c3c2)cn1
InChIKey: BEYZLACTOGUKAF-QWHCGFSZSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.48, ALogP 3.53, HBA 5, HBD 2, PSA 92.67, QED 0.72
Compound (SMILES): Cc1onc(-c2ccccc2)c1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(O)c3)nc21
InChIKey: UHWPXRNATCFTRM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.41, ALogP 2.54, HBA 8, HBD 3, PSA 152.92, QED 0.4
Compound (SMILES): NC(=O)[C@@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: ALKFQRUXRAJFRN-VWLOTQADSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 4.29, HBA 4, HBD 1, PSA 64.79, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIKey: NFELFPPKXNAKDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type N-terminal His-tagged c-Abl (2 to 1130 residues) (unknown origin) expressed in Sf21 insect cells using Tk-substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins in the presence of ATP by HTRF based FRET assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 518.5, ALogP 5.8, HBA 5, HBD 3, PSA 104.7, QED 0.27
Compound (SMILES): O=C(Nc1ccc2c(ccn2Cc2ccc(F)cc2)c1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: WWNLYYZOJNSXCF-IXLFXIALSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.53, ALogP 5.92, HBA 2, HBD 2, PSA 46.06, QED 0.54
Compound (SMILES): C#C[C@H](COCc1cccc(C(=O)O)c1)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)c1ccc(F)cc1
InChIKey: JZPCBXHVHPMROC-FTJBHMTQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B in live human U-251MG cells using e Abz-GIVRAK(Dnp)-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.54, ALogP 3.51, HBA 4, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): C/C(=C\c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(=O)O
InChIKey: ZTCNAHWAROWFGE-YRNVUSSQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at full length human RXR alpha expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.33, ALogP 6.53, HBA 3, HBD 1, PSA 63.33, QED 0.37
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIKey: ZDBWTTGMXYFEDV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.56, ALogP 5.13, HBA 6, HBD 1, PSA 71.46, QED 0.42
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CC3)nc21
InChIKey: CWYHJZRRFCEXTD-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 56.55 nM (pChEMBL 7.25)
Descriptors: MW 377.37, ALogP 3.03, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2ccco2)cc1
InChIKey: ZWCXZXWVDDQGAT-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.52, ALogP 1.86, HBA 5, HBD 3, PSA 117.51, QED 0.6
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(NCC(F)F)ccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ZCOJGQZPBAKOGD-RQXXJAGISA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.48, ALogP 0.74, HBA 12, HBD 5, PSA 178.26, QED 0.24
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCC(=O)Nc5ccc(C(=O)NCc6ccc(C(=O)NO)cc6)cc5)nn4)c3)s2)n1
InChIKey: UBMHPTAZKYQZMF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21 Star (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by trypsin based fluorescence analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 983.14, ALogP 5.19, HBA 18, HBD 5, PSA 252.16, QED 0.01
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccncc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: HJMCKQIXYCUICJ-BLKJFUMZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 456.63, ALogP 5.8, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccccn2)n1
InChIKey: XTHZESVNFVUWPQ-OAHLLOKOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 372.49, ALogP 3.26, HBA 6, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)CCC3(N)CCOC3)CCN42)c1C(F)(F)F
InChIKey: CIPONRGWGVJDAV-AROUASHASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 705.18, ALogP 4.04, HBA 11, HBD 2, PSA 145.19, QED 0.37
Compound (SMILES): CN(C)c1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: VRZCUUSHIMNPHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.59, ALogP 3.85, HBA 9, HBD 2, PSA 109.34, QED 0.42
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1F)c1ccc(F)c(Cl)c1
InChIKey: IPDMIUDPUBUHSU-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 439.25, ALogP 4.01, HBA 3, HBD 3, PSA 100.87, QED 0.54
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: DIPDVMHTIJJOID-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.64, ALogP 4.14, HBA 7, HBD 0, PSA 55.01, QED 0.59
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cc(NC(=O)CN6CCN(C)CC6)ccc5C)c4C)nc23)C1
InChIKey: RPQRWSGQGCFXBM-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 712.72, ALogP 4.13, HBA 9, HBD 3, PSA 131.49, QED 0.24
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)c(F)c3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: AGGRHXQIVKHXTF-KRWDZBQOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 395.42, ALogP 3.5, HBA 7, HBD 3, PSA 93.68, QED 0.46
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2cccc(F)c2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: MNYXLLCFUITPEQ-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 122.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 485.56, ALogP 4.55, HBA 6, HBD 2, PSA 93.25, QED 0.37
Compound (SMILES): O=C(N[C@@H]1CCCC[C@]1(O)C(F)(F)F)c1ccc(F)cc1
InChIKey: PDLRKEDIAZMXFA-DGCLKSJQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 305.27, ALogP 2.79, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): COc1ccc2[nH]c3c4[nH]c5ccc(O)cc5c4c4c(c3c2c1)CNC4=O
InChIKey: MFKANVQWTDJLMI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.37, ALogP 3.91, HBA 3, HBD 4, PSA 90.14, QED 0.37
Compound (SMILES): CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: ZBXXACVSGOEIOT-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 814.95, ALogP 4.77, HBA 15, HBD 5, PSA 244.49, QED 0.06
Compound (SMILES): CC1(N)CCN(c2ncc(C(=O)NCc3ccccn3)c(N)n2)CC1
InChIKey: GYDRYNGYBHRBCC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 341.42, ALogP 0.7, HBA 7, HBD 3, PSA 123.05, QED 0.75
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1C(F)(F)F)C(C)(C)C
InChIKey: ROJJFSXWCFJEEE-SLYNCCJLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL (54 to 213 residues)/N-terminal Avi-tagged biotinylated-Elongin B (1 to 104 residues)/Elongin C (17 to 112 residues) (unknown origin) expressed in Escherichia coli cells immobilized in SA sensor chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 540.61, ALogP 3.27, HBA 6, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: QAYICBITFLKQJD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver homogenates sigma 1 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 4.02, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): CC(C)Nc1cc(F)cc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: TUBXJQSNTKADJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant N-terminal His-tagged PAK4 kinase domain (300 to 591 residues) expressed in Escherichia coli BL21(DE3) preincubated with enzyme for 15 mins followed by ATP addition and measured after 60 mins by Z'-Lyte assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 424.5, ALogP 4.65, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): Nc1ccc2c(c1)NC(=O)/C2=C/c1ccc(C(=O)O)cc1
InChIKey: ZHACTBVJLNRYNH-NTUHNPAUSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 activity (unknown origin) by Eurofins radiometric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 280.28, ALogP 2.46, HBA 3, HBD 3, PSA 92.42, QED 0.58
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2
InChIKey: QRYRORQUOLYVBU-YBMSBYLISA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of Flag-tagged beta-Catenin (unknown origin)/Flag-tagged BCL9 (unknown origin) protein-protein interaction assessed as inhibition constant by ELISA assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): Cc1cc(OCCNCCCF)cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c1
InChIKey: HUUWWYUNNNZAAI-IQGLISFBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.55, ALogP 5.7, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): COc1cccc(-c2ccc(-n3cnc4ccc(-c5ccc(NC(=O)NCCN(C)C)cc5)cc43)cc2)c1
InChIKey: QBYVXSBBOTZHOG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.62, ALogP 6.05, HBA 5, HBD 2, PSA 71.42, QED 0.27
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C)c2ccc(Cl)s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OIYSSIJKGXDGIE-DCEDVJGZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 630.16, ALogP 6.28, HBA 8, HBD 1, PSA 111.6, QED 0.22
Compound (SMILES): Nc1ccc(Sc2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
InChIKey: JPSXIDFVXHYZNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 378.51, ALogP 3.36, HBA 7, HBD 3, PSA 79.1, QED 0.46
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(C(=O)O)c1NCCc1c[nH]c2ccccc12
InChIKey: SVDZAHIXXZVRSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.35, ALogP 3.74, HBA 4, HBD 3, PSA 108.26, QED 0.47
Compound (SMILES): COc1ccc(-c2csc(N3N=C(C)/C(=C\c4ccc(Cl)cc4)C3=O)n2)cc1
InChIKey: FCKGZWQBYRMYOA-WOJGMQOQSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 22560 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.9, ALogP 5.28, HBA 5, HBD 0, PSA 54.79, QED 0.55
Compound (SMILES): CCOP(=O)(OCC)C(Nc1c(C)cccc1C)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: GOMKMYSERUHMOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 645.67, ALogP 8.11, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccnc(Oc2ccc(F)cc2)n1
InChIKey: DFIJQNPYKVHGAG-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 522.44, ALogP 4.43, HBA 7, HBD 2, PSA 130, QED 0.34
Compound (SMILES): Cl.O=S1(=O)C=C(C2CC2)c2cc3nccc(Nc4ccc5scnc5c4)c3cc21
InChIKey: XLZJGOZHZJNQGS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to human RIPK3 assessed as dissociation constant
Measurement: Kd = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 405.5, ALogP 5.13, HBA 6, HBD 1, PSA 71.95, QED 0.51
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: OWBQRYKEFPINAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 795.81, ALogP 4.31, HBA 13, HBD 4, PSA 209.43, QED 0.1
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(B(O)O)c1
InChIKey: LBCYMHNPXMFJGL-NRFANRHFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.36
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C(C)C)C5)cc3OC)c12
InChIKey: HUUVHALKIFCMAJ-QFIPXVFZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 536.73, ALogP 4.19, HBA 10, HBD 3, PSA 127.24, QED 0.33
Compound (SMILES): COc1cc2c(=O)n(-c3cccc(N(C)C)c3)cc(C(=O)N3CCC(F)CC3)c2cc1OCc1ccccn1
InChIKey: DPCCQSVTXZQMEQ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.6, ALogP 4.61, HBA 7, HBD 0, PSA 76.9, QED 0.35
Compound (SMILES): O=c1nc(NC2CC2)n2ccc(C(F)(F)F)cc2c1-c1cccnc1F
InChIKey: DVPGIHIDSHTDTP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.3, ALogP 3.49, HBA 5, HBD 1, PSA 59.29, QED 0.57
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCCC3NCCC1CCCNC1
InChIKey: DQIJLSJIPIIUQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant by 19F- NMR analysis
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 315.44, ALogP 3.66, HBA 2, HBD 3, PSA 39.85, QED 0.81
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)C3CCCO3)cc2)cc1
InChIKey: WIDVUXLEGJUVON-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.52, ALogP 3.9, HBA 5, HBD 3, PSA 102.68, QED 0.46
Compound (SMILES): CC(C)(C)c1nc2cc(O)c(O)c(O)c2c(=O)[nH]1
InChIKey: QGHUSKVQGFFQDZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 4086 nM (pChEMBL 5.389999866485596)
Descriptors: MW 250.25, ALogP 1.34, HBA 5, HBD 4, PSA 106.44, QED 0.53
Compound (SMILES): Cn1ncc2c(Nc3cccc(Oc4ccccc4)c3)nc(NCCN)nc21
InChIKey: FWPMNRPOOBJBDB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.44, ALogP 3.27, HBA 8, HBD 3, PSA 102.91, QED 0.46
Compound (SMILES): Cl.Cl.Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3)cc2)cc1
InChIKey: UFARUDAPUKLDQM-ASMAMLKCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 444.54, ALogP 3.47, HBA 5, HBD 4, PSA 105.48, QED 0.4
Compound (SMILES): Nc1nc(-c2cccnc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: QNZHKTCDMUAHGC-NTDWFJSYSA-N
Target: CD99 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P14209
Assay: Binding affinity to N-terminal biotin-tagged recombinant human CD99 extracellular domain (23 to 122 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance analysis
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.32, ALogP 0.06, HBA 9, HBD 3, PSA 132.2, QED 0.61
Compound (SMILES): C[n+]1cccc(Cl)c1
InChIKey: WGUDVGBIIATHCI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 128.58, ALogP 1.16, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(C(F)(F)F)c2)s1
InChIKey: MLIQFRLPXIUBEW-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 394.38, ALogP 4.19, HBA 6, HBD 1, PSA 77, QED 0.72
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCO)CC3)cccc21
InChIKey: FDLCVWCKLMRVBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.49, ALogP 1.99, HBA 6, HBD 1, PSA 65.78, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4ccc(Br)cn4)nn3)cs2)cc1
InChIKey: RSMNXTKMGLFYJS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 810.6 nM (pChEMBL 6.090000152587891)
Descriptors: MW 519.41, ALogP 2.88, HBA 9, HBD 1, PSA 119.73, QED 0.42
Compound (SMILES): C[C@@]1(N2CCC(c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIKey: AUWBKRNKWPJDOB-NZQKXSOJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) using LRRKtide peptide as substrate assessed as inhibition of substrate phosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 < 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 429.95, ALogP 3.57, HBA 5, HBD 2, PSA 74.69, QED 0.78
Compound (SMILES): Cc1ccc(C2=N[C@@H](CC(=O)Nc3ccc(CC(=O)NO)cc3)c3nnc(C)n3-c3ccccc32)cc1
InChIKey: MVZQIAHZRFVNHM-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 494.56, ALogP 3.85, HBA 7, HBD 3, PSA 121.5, QED 0.28
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: JBJLWNREUTVKJU-QGZVFWFLSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) using D-Sph as substrate incubated for 40 mins by ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 21850 nM (pChEMBL 4.659999847412109)
Descriptors: MW 460.41, ALogP 3.42, HBA 6, HBD 1, PSA 111.55, QED 0.6
Compound (SMILES): CCN(C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F)C1CC1
InChIKey: CVFJIPUBKSSQBX-NSHDSACASA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 505.87, ALogP 6.22, HBA 3, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): Cc1c(OC(=O)c2ccc(NC(=N)N)cc2)cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIKey: VMJKXRJUFVPFFE-UQKRIMTDSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence plate reader analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.4, ALogP 1.18, HBA 6, HBD 6, PSA 191.9, QED 0.15
Compound (SMILES): Nc1n[nH]c2cc(-c3[nH]c(CNC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)nc3Cl)ccc12
InChIKey: JWIWXNMAPDVMPI-QHHAFSJGSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.33, ALogP 3.15, HBA 8, HBD 4, PSA 156.08, QED 0.26
Compound (SMILES): Clc1cccc(N2CCN(CCCCNCCC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: GMCJUANYGWCBDC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 491.51, ALogP 5.02, HBA 5, HBD 1, PSA 40.63, QED 0.47
Compound (SMILES): Cc1ccc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c2c1NC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: UPWRGRGXEBRJJE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.31, ALogP 5.92, HBA 6, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): COc1cc(-c2ccc3ncc(-c4ccc(C(=O)NCCN(C)C)cc4)n3n2)ccc1O
InChIKey: MAIMRLBVWRGKMP-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (unknown origin)
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 431.5, ALogP 3.07, HBA 7, HBD 2, PSA 91.99, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(OC5CCN(C)CC5)c(OC(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: PXAYTPLONQKGFN-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 630.59, ALogP 7.2, HBA 8, HBD 2, PSA 103.41, QED 0.19
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5ccccn5)ccc4OC)cc32)c1
InChIKey: MNIHPUJALPLIKH-NBVRZTHBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 640.76, ALogP 5.63, HBA 7, HBD 2, PSA 126.93, QED 0.2
Compound (SMILES): CC(C)(NC(=O)Oc1cccnc1)c1csc(-c2ccc(F)cc2)n1
InChIKey: ALEAGWSLPYLIKK-UHFFFAOYSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 4.37, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3CCC3)cc2)[C@H]1NC(C)=O
InChIKey: ACNPQTUUNBSWHB-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 428.57, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): O=C(NCCO)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: CRLLQAXCEKSPII-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.17, ALogP 1.33, HBA 7, HBD 5, PSA 144.9, QED 0.22
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2cccnc2)CC1
InChIKey: VRIDBFYGFITWTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 499.66, ALogP 4.76, HBA 5, HBD 2, PSA 87.22, QED 0.41
Compound (SMILES): CC(Cl)C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: XJULIZYIKCRHDC-CVRLYYSRSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 504.89, ALogP 1.58, HBA 5, HBD 2, PSA 122.04, QED 0.43
Compound (SMILES): Nc1cc(NCCc2c[nH]c3ccccc23)c(C(=O)O)cc1[N+](=O)[O-]
InChIKey: BHZSNUSFIUCOCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 340.34, ALogP 3.01, HBA 5, HBD 4, PSA 134.28, QED 0.31
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(I)cc5)C4)ncnc3n2)cc1
InChIKey: SBTXPPRAOJSXSO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 552.42, ALogP 4.26, HBA 6, HBD 1, PSA 75.94, QED 0.37
Compound (SMILES): COC(=O)C1(C(=O)Nc2ccc(C(=O)/C=C/c3cc(C)c(O)c(C)c3)cc2)CC1
InChIKey: KMNMNIAKPHRQIR-RUDMXATFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.44, ALogP 3.8, HBA 5, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccn3nnnc23)s1
InChIKey: DKQCPWZLXLJDSM-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.38, ALogP 1.61, HBA 10, HBD 1, PSA 120.08, QED 0.58
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: RGQMNXMVIFKQLF-SWLSCSKDSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.37, ALogP 3.56, HBA 5, HBD 1, PSA 84.15, QED 0.7
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2nn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: KAUCAFFQMAMJFA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.41, ALogP 3.85, HBA 4, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): COc1cccc(-c2ccc(Nc3nc(NCCN)nc4c3cnn4C)cc2)c1
InChIKey: WUXQTWIBBQKOJN-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 568.1 nM (pChEMBL 6.25)
Descriptors: MW 389.46, ALogP 3.15, HBA 8, HBD 3, PSA 102.91, QED 0.45
Compound (SMILES): CC(C)NC(=O)c1ccc2c(Oc3cccc(Cl)c3)cccc2c1
InChIKey: FGQXJTHBGDFHCG-UHFFFAOYSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP in HEK293T cells incubated for 24 hrs by Promega Dual-Luciferase Reporter Assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 339.82, ALogP 5.42, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: WSTLIYMZLRFRFK-ONEGZZNKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 349.73, ALogP 3.56, HBA 6, HBD 2, PSA 109.9, QED 0.37
Compound (SMILES): CN1Cc2cc(-c3cccc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)ccc2C1=O
InChIKey: YZUBNAOUWAFNTM-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.42, ALogP 3.6, HBA 3, HBD 1, PSA 60.85, QED 0.83
Compound (SMILES): C=CCNC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2n1
InChIKey: SRULOSUOLVHBOG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.52, ALogP 3.35, HBA 6, HBD 1, PSA 83.48, QED 0.42
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(=O)NC3CCC3)CC2)n1
InChIKey: OMYPOHGEKCJRED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 632.76, ALogP 3.41, HBA 11, HBD 1, PSA 100.88, QED 0.37
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(S(=O)(=O)c1ccccc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: HPJPYEKIYHKRRD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 483.57, ALogP 2.86, HBA 6, HBD 1, PSA 108.79, QED 0.48
Compound (SMILES): OC1(CNCc2ccc3nc(Cn4cc(-c5cc(Cl)cc6[nH]ncc56)nn4)cn3c2)CCC1
InChIKey: VJIYVYIUXPELSJ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 462.95, ALogP 3.18, HBA 8, HBD 3, PSA 108.95, QED 0.34
Compound (SMILES): CC(C)n1cc(C(Cc2ccc(F)cc2)n2ccnc2)c2cc(Br)ccc21
InChIKey: GJMCBSOITCOTAB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 339.63 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.33, ALogP 6.15, HBA 3, HBD 0, PSA 22.75, QED 0.38
Compound (SMILES): CCN(CC)C(=S)SSCCCCCC(=O)Nc1ccccc1
InChIKey: JGDVZNURLHGURN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 370.61, ALogP 5.19, HBA 4, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CO/C(C)=C/C(=O)N(C)C/C=C/CC/C=C\C=C/C[C@@H](C)c1nc(C[C@@H](C)[C@H]2OC(=O)c3c(ccc(C)c3O)[C@@H]2O)co1
InChIKey: YIAOKSMOIJEDIZ-JUFKZSEZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 592.73, ALogP 6.09, HBA 8, HBD 2, PSA 122.33, QED 0.07
Compound (SMILES): CS(=O)(=O)N1CCC(n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(O)c4)nc32)CC1
InChIKey: RHHXHDXJIAYXOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.46, ALogP 0.19, HBA 8, HBD 3, PSA 164.27, QED 0.53
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: JBJLWNREUTVKJU-KRWDZBQOSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.41, ALogP 3.42, HBA 6, HBD 1, PSA 111.55, QED 0.6
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(B(O)O)cc1
InChIKey: UTXFYQOYXIBPAU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 335.17
Compound (SMILES): Fc1ccc2c(c1)C=CC1(CCNCC1)O2
InChIKey: HMKDVVZSFVVZCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 219.26, ALogP 2.35, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): C#CCN(C)CCCOc1cccc(N(C)C(=O)c2cc(C(C)C)c(O)cc2O)c1Cl
InChIKey: IUMMVVVRIBUPMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C-labeled 5-hydroxytryptamine addition and measured after 20 mins by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.96, ALogP 4.49, HBA 5, HBD 2, PSA 73.24, QED 0.44
Compound (SMILES): COC(=O)c1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc(SC)cc5)C4)ncnc3n2)cc1
InChIKey: SSQCTASAALQWNS-FQEVSTJZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 516.63, ALogP 3.86, HBA 9, HBD 1, PSA 102.24, QED 0.29
Compound (SMILES): Cn1c(I)cc[n+]1C
InChIKey: UDPVIVSNGPUWDA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 223.04, ALogP 0.45, HBA 1, HBD 0, PSA 8.81, QED 0.45
Compound (SMILES): Sc1nnc(-c2c[nH]c3ccccc23)n1/N=C/c1ccccc1
InChIKey: FCKWPUFNPAWKRB-VXLYETTFSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 319.39, ALogP 3.6, HBA 5, HBD 2, PSA 58.86, QED 0.45