lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)OCCO)s2)cc1
InChIKey: ZKQMKUXUIFBJDO-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 293.34, ALogP 2.28, HBA 6, HBD 1, PSA 68.65, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: AFEIYHLZDVZCNQ-ZDCQHYPGSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 4443.26
Compound (SMILES): COc1ccc(CC#N)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: KMRJHYYMFYDTBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length recombinant human HPK1 (1 to 182 residues) extracted from baculovirus infected Sf21 cells using phospho-acceptor peptide as substrate incubated for 15 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.42, ALogP 3.25, HBA 7, HBD 1, PSA 105.72, QED 0.71
Compound (SMILES): COc1cn(Cc2cn(-c3cnn(C)c3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: FSSUJUGGGFTWJX-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 498.33, ALogP 2.77, HBA 11, HBD 0, PSA 110.47, QED 0.35
Compound (SMILES): O=C1COc2ccc(-c3cnn4ccccc34)nc2N1Cc1ccccc1
InChIKey: VDFOLOJIOQGMND-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.39, ALogP 3.32, HBA 5, HBD 0, PSA 59.73, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-c4cn(CC(=O)Nc5ccc(C(=O)NO)cc5)nn4)cc3)n2)cc1
InChIKey: XHPIBXKOHTZQNY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 599.63, ALogP 3.27, HBA 11, HBD 5, PSA 193.12, QED 0.12
Compound (SMILES): CCc1n[nH]c(C2CC2)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: SVVFVDOPDLIUQK-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.57, ALogP 4.63, HBA 6, HBD 2, PSA 90.04, QED 0.57
Compound (SMILES): COC(=O)C1CCCN1C(=S)SSc1ccccc1
InChIKey: OVGCMRBABDFACM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 313.47, ALogP 3.35, HBA 5, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COc1ccc(-c2sc(NC(=O)CCC(C)C)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: BKXXYNCGVVICSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.71, ALogP 4.3, HBA 8, HBD 3, PSA 135.72, QED 0.36
Compound (SMILES): O=C(NCc1cnn2ccccc12)c1cc(-c2ccco2)ccc1Cl
InChIKey: LKNRRQDRIZFYCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 351.79, ALogP 4.18, HBA 4, HBD 1, PSA 59.54, QED 0.6
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(Cc3c(-c4ccccc4C(F)(F)F)noc3C3CC3)CC2)cc1
InChIKey: HSHUYFTXJVTRCH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 500.52, ALogP 6.23, HBA 5, HBD 1, PSA 75.8, QED 0.4
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIKey: HAPFHALSLAJARQ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.47, ALogP 1.79, HBA 7, HBD 2, PSA 110.16, QED 0.65
Compound (SMILES): COCC(N)c1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(OC4CC4)cc3Cl)c2=O)c1
InChIKey: RURJMUCIKWMHPY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length human GSK3alpha extracted from baculovirus expression system using 5-FAM-KRREILSRRPpSYR-COOH as substrate preincubated for 45 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 505.36, ALogP 2.96, HBA 9, HBD 3, PSA 147.38, QED 0.42
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc21
InChIKey: PHHHURPMPCTKCD-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 436.54, ALogP 3.45, HBA 6, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCNC(=O)NNC(=O)c1cccc(Br)c1
InChIKey: DVASFKYVXPQHIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 44080 nM (pChEMBL 4.360000133514404)
Descriptors: MW 440.43, ALogP 5.7, HBA 2, HBD 3, PSA 70.23, QED 0.27
Compound (SMILES): Cl.O=C1c2cc(cnc2NCc2ccc(O)cc2)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCN1[C@H]1CC[C@]2(CCCN2)CC1
InChIKey: QGGDOGRPLXVXRL-MLUFQSGDSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 711.31, ALogP 6.11, HBA 10, HBD 4, PSA 147.46, QED 0.25
Compound (SMILES): C#CC(=O)NCc1c[nH]c2ccccc12
InChIKey: KWTCNSVCWNDRDF-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 198.22, ALogP 1.42, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Oc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2
InChIKey: PGASWFPTJYZDPF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 4.33, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(C3CC3)cc2[nH]c1=O
InChIKey: DNSFMHRAKCZUGN-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 335.34, ALogP 3.07, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(-c4ccccc4)n3)cc2)CC1
InChIKey: YVIGTJZLLPRQHI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 503.58, ALogP 3.15, HBA 8, HBD 0, PSA 97.63, QED 0.4
Compound (SMILES): O=C(N[C@@H](C1CC1)C(F)(F)F)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)ccc2c1=O
InChIKey: MUAGKFLECSQWGW-LZJOCLMNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 542.44, ALogP 2.42, HBA 7, HBD 3, PSA 107.69, QED 0.43
Compound (SMILES): COc1ccccc1-n1ncc2c1C(C)(C)[C@@H]1CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]1(C)C2
InChIKey: QLGFOKWLTWIEIO-DSSZJIGYSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to HMGB1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 598.83, ALogP 7.96, HBA 5, HBD 1, PSA 81.42, QED 0.39
Compound (SMILES): COc1cccc(C(CCN(C)C)Oc2cccc3c2OCO3)c1.O=C(O)C(=O)O
InChIKey: AUNCDZVFFVLGKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 202.9 nM (pChEMBL 6.690000057220459)
Descriptors: MW 329.4, ALogP 3.5, HBA 5, HBD 0, PSA 40.16, QED 0.78
Compound (SMILES): CC(C)n1cc(-n2nc(C(=O)Nc3ccccc3Cl)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: PFGVHBRMOHTFMW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 1612.2 nM (pChEMBL 5.789999961853027)
Descriptors: MW 474.95, ALogP 4.76, HBA 6, HBD 1, PSA 85.05, QED 0.45
Compound (SMILES): O=C(NN1C(=O)CCC1=O)c1ccc(Nc2ncnc3c2cnn3-c2cccc(Br)c2)cc1
InChIKey: MNQQFZXXKIFYDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1.5 to 2 hrs by ELISA analysis
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 506.32, ALogP 3.12, HBA 8, HBD 2, PSA 122.11, QED 0.4
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: FDHHMQNQWAXIAE-XNTDXEJSSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 347.4, ALogP 4.06, HBA 5, HBD 2, PSA 86.01, QED 0.55
Compound (SMILES): CCCCC(=O)N1Cc2cc(-c3ccccc3-c3nnn[nH]3)ccc2C1C
InChIKey: OYKLMNASTXDTLQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 361.45, ALogP 4.13, HBA 4, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(C(=O)O)cc1)c1ccc(F)cc1Cl
InChIKey: ZPZQOPMEHDWULC-MJRGEIGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 336.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 450.89, ALogP 6.64, HBA 2, HBD 2, PSA 74.6, QED 0.31
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]cc(-c3ccncn3)c2c1
InChIKey: PQTKUCTYBYSTBI-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.34, ALogP 2.54, HBA 3, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): O=C(Cc1nnn[nH]1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: VTMYTKVXWPETQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 340.31, ALogP 1.11, HBA 5, HBD 1, PSA 78.01, QED 0.91
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(Cl)cc2c1
InChIKey: JWMMDOQBUUGVSI-CYBMUJFWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 486.89, ALogP 5.08, HBA 6, HBD 1, PSA 97.89, QED 0.42
Compound (SMILES): O=C(CN1C(=O)COc2ccc(C(F)(F)F)cc21)NC1(C(=O)O)CCCCC1
InChIKey: VRMMXLWWSJINEN-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.35, ALogP 2.33, HBA 4, HBD 2, PSA 95.94, QED 0.81
Compound (SMILES): CC1(C)OC(=O)C(Cc2cn(-c3ccc(C(F)(F)F)cc3)nn2)(Cc2c[nH]c3ccccc23)C(=O)O1
InChIKey: QESJQNFDZBVGBX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 498.46, ALogP 4.38, HBA 7, HBD 1, PSA 99.1, QED 0.32
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6cccnc6)CC5)C4)ccc23)c1
InChIKey: IFTGTOGCFXNOAY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) using chicken nucleosomes as substrate and [3]SAM as cofactor preincubated for 1 hr followed by substrate/co-factor addition measured after 1 hr by Microscint-O scintillant analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 699.32, ALogP 5.88, HBA 7, HBD 3, PSA 114.51, QED 0.18
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)c2)[nH]1
InChIKey: DBLFPZMZQSDENE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 722.87, ALogP 7.13, HBA 9, HBD 5, PSA 138.51, QED 0.09
Compound (SMILES): O=C(Nc1ccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: DHPRCCOUAOAUTD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.83, ALogP 6.08, HBA 2, HBD 2, PSA 57.78, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)cc34)s2)cc1Cl
InChIKey: OUHCLIWDVZIWDQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.99, ALogP 6.5, HBA 8, HBD 2, PSA 105.83, QED 0.21
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](n2cc(COCCF)nn2)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: XFKLHYSSCXSMFM-KBGXOJLMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at oxytocin receptor (unknown origin) expressed in CHO cells by IP-1 accumulation assay
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 674.81, ALogP 4.12, HBA 10, HBD 2, PSA 125.68, QED 0.2
Compound (SMILES): CC(C)Oc1ccc(Cc2ccccc2)cc1C(=O)/C=C(\O)C(=O)O
InChIKey: NBTRUCUKDFKTLV-PDGQHHTCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 340.38, ALogP 3.77, HBA 4, HBD 2, PSA 83.83, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: YRGKDCFFQMQYAR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 359.31, ALogP 3.73, HBA 3, HBD 2, PSA 74.85, QED 0.7
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: PPPFTXGZZMYUJQ-LSDHHAIUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.105 nM (pChEMBL 9.979999542236328)
Descriptors: MW 304.39, ALogP 2.5, HBA 3, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): COc1cc(C#N)ccc1OCc1nccc(OC2CCN(Cc3nc4sc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: ZYMYOTRWAMOKQD-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 590.66, ALogP 3.88, HBA 12, HBD 1, PSA 144.85, QED 0.27
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1sccc1C
InChIKey: BLPAANDOYZDCMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.5, ALogP 3.61, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NC(=O)C3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: MGVBOSVPSSRLFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 35370 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.47, ALogP 5.02, HBA 4, HBD 3, PSA 88.05, QED 0.43
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(CC(F)(F)F)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: UYYBTLGRTSEEFS-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 568.64, ALogP 5.74, HBA 7, HBD 1, PSA 77.21, QED 0.25
Compound (SMILES): COCn1cc(-n2nc(C(=O)Nc3cccc(/C(N)=N/O)c3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: OQHFSTWFTAUTGS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 398.6 nM (pChEMBL 6.400000095367432)
Descriptors: MW 500.52, ALogP 2.22, HBA 9, HBD 3, PSA 152.89, QED 0.15
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCCCCO)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: DAASBTWOHWEFFH-PLQXJYEYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 732.95, ALogP 8.64, HBA 9, HBD 1, PSA 133.27, QED 0.13
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: PKKXMVUNJPXGBH-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by FRET analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 490.69, ALogP 6.88, HBA 5, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: QXWLIHXTMJUQBO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.32, ALogP 4, HBA 4, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N3CCOCC3)c(OCc3ccc(Br)cc3)cc2o1
InChIKey: IHXCZAQVRHHOFB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.27, ALogP 4.99, HBA 5, HBD 0, PSA 51.91, QED 0.49
Compound (SMILES): NC(=O)c1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccc(F)cc4)c3)cc12
InChIKey: UXTGSFNXDPCJCE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.4, ALogP 4.4, HBA 3, HBD 4, PSA 100.01, QED 0.41
Compound (SMILES): CSc1ccc(CCC(=O)O)cc1Nc1nc(N2CC[C@H](N(C)C)C2)cc(C(F)(F)F)c1C#N
InChIKey: OAEQVQPQULKGJN-HNNXBMFYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.56, ALogP 4.6, HBA 7, HBD 2, PSA 92.49, QED 0.52
Compound (SMILES): Fc1cc(NC2=NCC3(CCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: FHYVCYAAFTUCPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.45, ALogP 6.2, HBA 5, HBD 2, PSA 71.53, QED 0.43
Compound (SMILES): Cc1ccc(NC2CCN(C[C@@H]3CCCN3)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: LXYJMGNZIFSCQM-GJZUVCINSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.66, ALogP 5.27, HBA 4, HBD 3, PSA 56.4, QED 0.44
Compound (SMILES): NC(=O)NC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: WAUDLIJXVMCCRM-RITPCOANSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 247.06
Compound (SMILES): COCCOc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)c1
InChIKey: UKNJHRXYBPKQDY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 487.51, ALogP 5.6, HBA 6, HBD 2, PSA 107.23, QED 0.28
Compound (SMILES): CC(C)c1ccccc1-c1ccc(C(=O)Nc2ccc(F)cc2C(=O)O)o1
InChIKey: NHSIOYLSAIRKOM-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.38, ALogP 5.16, HBA 3, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIKey: AXMLAOCXALIIRY-FQEVSTJZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.61, ALogP 2.86, HBA 9, HBD 2, PSA 132.28, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: BARPGMRZCDFPPP-SYQWKGJDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 2348.58
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2cccc(Br)c2)cc1
InChIKey: JHWSHEYJNYWVGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1.5 to 2 hrs by ELISA analysis
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 396.25, ALogP 4.33, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): COc1ccccc1-c1nc(C(=O)O)cs1
InChIKey: CUVKRPUNVDDPKG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 235.26, ALogP 2.52, HBA 4, HBD 1, PSA 59.42, QED 0.89
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCOCCOCCNCc3cccc(Nc4nnc(-c5cccc(-c6ccccc6)c5C)o4)c3)c2)o1
InChIKey: BGKFGIGLQXBUQK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 871.05, ALogP 10.15, HBA 13, HBD 4, PSA 153.65, QED 0.04
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4nc(SC)ncc34)sc2c1
InChIKey: TZDLAJBLQANQNQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 387.92, ALogP 5.6, HBA 6, HBD 0, PSA 47.9, QED 0.34
Compound (SMILES): CCOc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: MDPWIRLDPDLLMP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 421.47, ALogP 4.62, HBA 5, HBD 1, PSA 85.61, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Br)cc3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: FQNGSMPXSNPOJY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): O=c1cnc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: YEMIIEGHQWJFLF-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.37, ALogP 2.55, HBA 7, HBD 0, PSA 77.97, QED 0.5
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)NCc4ccccc4Cl)c3Cl)c(N)n2)CC1
InChIKey: FYTLXFIQEZEDLV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 532.5, ALogP 5.16, HBA 7, HBD 4, PSA 122.19, QED 0.35
Compound (SMILES): O=C(Nc1ccnc2ccccc12)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: AOBBWPKAOUDRLD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 240.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 423.52, ALogP 4.99, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): CN1CC2CCC(C1)N2C(=O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3C(N)=O)n2)cc1
InChIKey: IWUWSCPGMKRZBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 536.43, ALogP 3.74, HBA 7, HBD 3, PSA 116.48, QED 0.44
Compound (SMILES): CC1=CCC2CC1C(c1ccc(C)cc1)NC2(C)C
InChIKey: UXAHVVRLJOSPAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 255.41, ALogP 4.39, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(Cl)ccc(C(F)F)c4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: UZUWMPNBECRTLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.87, ALogP 5.29, HBA 6, HBD 0, PSA 76.8, QED 0.27
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1OC
InChIKey: FZGTUKTYRNAPBG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502 residues) extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by Bradford's reagent based analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.39, ALogP 4.33, HBA 5, HBD 3, PSA 87.6, QED 0.47
Compound (SMILES): Cc1ccc(Cl)cc1C(=O)Nc1cc(C(=O)O)ccc1Br
InChIKey: LSZQBDCQOQEJBW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.61, ALogP 4.36, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3cnc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: OOGMGCKYZZDMDP-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cnc(N(CCc2ccccc2)C2CCS(=O)(=O)C2)nc1Cl
InChIKey: CDJJXTYLEOSKQJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 396.86, ALogP 2.27, HBA 7, HBD 0, PSA 106.3, QED 0.42
Compound (SMILES): O=C(NCc1ccc(Oc2ccc(F)cc2)cc1N1CC[S+]([O-])CC1)c1cnc2ccc(F)cn12
InChIKey: YQLAGFFTJNKPNL-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 496.54, ALogP 3.9, HBA 6, HBD 1, PSA 81.93, QED 0.41
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(B(O)O)cc3)cc2Br)[C@H]1NC(C)=O
InChIKey: DOAOSWZBKFAMQD-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 603.32
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCC1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIKey: KXFPKSRJLCRJRO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.57, ALogP 1.76, HBA 10, HBD 3, PSA 133.98, QED 0.41
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1cccc(-c2ccc(NS(C)(=O)=O)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BOPLQKLVFBWMSM-QFIPXVFZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 10.62 nM (pChEMBL 7.96999979019165)
Descriptors: MW 613.06, ALogP 5.34, HBA 6, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCC(C)C)CCC(=O)N12
InChIKey: JFXBXQIXLYCQCO-CYSDGLOUSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 464.61, ALogP 3.82, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1.[Na+]
InChIKey: VFUMWBZIKOREOO-WSWQWPGSSA-M
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells using fluorogenic FAP as specific substrate measured after 10 mins incubation by 7-amino-4-methylcoumarin in assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.59, ALogP 1.29, HBA 11, HBD 3, PSA 160.1, QED 0.29
Compound (SMILES): N#Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: CMXSWJVBAUBUCH-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 372.43, ALogP 3.04, HBA 8, HBD 1, PSA 97.13, QED 0.76
Compound (SMILES): CC(C)CCn1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)cn1
InChIKey: RKLHFOZYGPWIJV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 1.62, HBA 6, HBD 2, PSA 104.53, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)N1N=CC[C@H]1c1cccc([11CH3])c1
InChIKey: QASCXVVWOKKBJW-XOTOJZTHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1(unknown origin)
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 244.34, ALogP 3.3, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)(F)F)c2)c2ccc([C@H]3COCC4(CC4)N3C)cn12
InChIKey: YJZQOXHJOSZQNP-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 447.46, ALogP 3.98, HBA 7, HBD 1, PSA 77.91, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-c4cn(CC(=O)NCCCCCCC(=O)NO)nn4)cc3)n2)cc1
InChIKey: RCUQAWPRGPXNIW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 607.7, ALogP 3.09, HBA 11, HBD 5, PSA 193.12, QED 0.08
Compound (SMILES): CCCCC(=O)NC1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: DFGLQVCWODCDJP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.45, ALogP 3.83, HBA 4, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): CC(C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: QEDGWCZAAJXQFD-VXKWHMMOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 607.78, ALogP 1.9, HBA 7, HBD 8, PSA 207.76, QED 0.05
Compound (SMILES): CN1CCC(N[C@H]2CC[C@H](Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)CC2)CC1
InChIKey: ZYJAVFUBRKRSIN-MXVIHJGJSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 467.66, ALogP 3.66, HBA 7, HBD 2, PSA 78.32, QED 0.68
Compound (SMILES): CN(C(=O)[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C1(O)CCCCC1)C1CCC1
InChIKey: JTDBWRSCHCFMIA-OGVHUYPWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Gal-3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 600.66, ALogP 2.15, HBA 10, HBD 4, PSA 141.17, QED 0.34
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)N(C)C)ccc1Br
InChIKey: RMNFRHDPBORSOP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.74, ALogP 3.91, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: CGCNLZVOUJLWET-XZPPZTRYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 745.96, ALogP 5.96, HBA 10, HBD 3, PSA 175.43, QED 0.04
Compound (SMILES): Cc1cccc2cc(C3CC(c4ccc[nH]4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIKey: RACQTWZQJYSXRL-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 410.86, ALogP 4.07, HBA 4, HBD 2, PSA 98.65, QED 0.62
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl
InChIKey: YZEGLGBMSASZLS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 581.08, ALogP 5.06, HBA 8, HBD 4, PSA 140.82, QED 0.32
Compound (SMILES): NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(CCCCCCC(=O)NO)c3)c2)cc1
InChIKey: DPLVPGMXLSGALC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP 3.68, HBA 7, HBD 4, PSA 144.39, QED 0.2
Compound (SMILES): COc1cc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)ncc2F)cc(OC)c1OC
InChIKey: UCUUCANJKMZZNM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 435.46, ALogP 4.49, HBA 8, HBD 2, PSA 104.41, QED 0.46
Compound (SMILES): FCCOc1ccsc1C1CNCCO1
InChIKey: GBQDERJJRPOBGO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 9803 nM (pChEMBL 5.010000228881836)
Descriptors: MW 231.29, ALogP 1.76, HBA 4, HBD 1, PSA 30.49, QED 0.86