lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: SQTJZZYJWGVQAI-AWCRTANDSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 726.91, ALogP 2.34, HBA 8, HBD 9, PSA 241.06, QED 0.03
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N6CCCNCC6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: PEEKFSHUDCBSGZ-QMTRIVCPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 566.5, ALogP 3.04, HBA 9, HBD 4, PSA 125.35, QED 0.29
Compound (SMILES): COc1ccccc1CNCCc1n[nH]c2cc(F)cc(F)c12
InChIKey: GGHRBKSXCZIODH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) expressed in HEK293 cells incubated for 50 mins by Fluo-4 direct dye based FLIPR calcium flux assay
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 317.34, ALogP 3.18, HBA 3, HBD 2, PSA 49.94, QED 0.69
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C(=O)O)c(=O)n(Cc4cc(C(F)(F)F)ccn4)c3=O)ccc21
InChIKey: YNSLKDVFWBBTTR-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.38, ALogP 1.35, HBA 9, HBD 1, PSA 121.12, QED 0.48
Compound (SMILES): CN(C)CCSSCCC(=O)NC1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIKey: DAXJPZGTVXXABO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.51, ALogP 3.81, HBA 6, HBD 1, PSA 61.88, QED 0.37
Compound (SMILES): Cc1nn(-c2cncc(Br)c2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: YOLZGCKVJJAULC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 546.43, ALogP 4.11, HBA 9, HBD 1, PSA 102.05, QED 0.36
Compound (SMILES): COc1cn(Cc2ccc(F)c(-c3ccc(NC(C)=O)cc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: UYSMWOHHWKDPFB-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 544.97, ALogP 4.97, HBA 8, HBD 1, PSA 103.93, QED 0.31
Compound (SMILES): COc1cc(-c2ccc3ncc(Nc4ccc5cc[nH]c5c4)nc3c2)cc(OC)c1OC
InChIKey: RAHOEFNGBAZRPM-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 426.48, ALogP 5.55, HBA 6, HBD 2, PSA 81.29, QED 0.37
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(C(O)CC2CCOCC2)c(CO)c1
InChIKey: HNVCWVMDMYYWGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.66, ALogP 4.51, HBA 5, HBD 2, PSA 87.07, QED 0.57
Compound (SMILES): Cc1ccc(-c2c(N)c(=O)[nH]c3cc(Cl)cnc23)c2cn[nH]c12
InChIKey: KENFZWKMRJBHFM-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 = 7.07 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.76, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C(=O)OC(C)C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: SKMHXGMZPNIFBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 667.75, ALogP 5.28, HBA 12, HBD 3, PSA 147.25, QED 0.21
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1c(F)cccc1F)c1ccccc1
InChIKey: JYGDSRWZJAZIHJ-HNNXBMFYSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 370.36, ALogP 2.7, HBA 3, HBD 3, PSA 100.87, QED 0.62
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1cccc2[nH]ccc12
InChIKey: PWNNKVFKURDBHW-PMERELPUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 552.63, ALogP 3.22, HBA 6, HBD 4, PSA 115.92, QED 0.14
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3Cl)c2cc1OC.Cl
InChIKey: JJVSNTNEKLBDGP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(CC2CCCNC2)C1
InChIKey: RBZIYGFPUJDENM-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): c1cncc(-c2ccc(-c3n[nH]c4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)cc2)c1
InChIKey: XVLJVOAMDOJCBK-ZMTVJDMPSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 513.65, ALogP 6.07, HBA 5, HBD 1, PSA 66.93, QED 0.3
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN[C@H](C)C(=O)O)cc1Cl
InChIKey: UELJQKAORKNDGX-UVQZXEQTSA-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) by HTRF assay
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 551.09, ALogP 7.6, HBA 4, HBD 2, PSA 82.35, QED 0.21
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: GOSKAGBBCZLSSL-BGWNEDDSSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.66, ALogP 3.04, HBA 10, HBD 5, PSA 139.71, QED 0.19
Compound (SMILES): CC1(CN)CCN(c2nc3ccc(Sc4cccc(NC(=O)C5=C(O)CN(c6ccccc6)C5=O)c4Cl)nc3s2)CC1
InChIKey: QPBBRMDVNZFFGL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 621.19, ALogP 5.86, HBA 9, HBD 3, PSA 124.68, QED 0.22
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccc(F)c(F)c3)cc12
InChIKey: PMHPPUWBZCGTIC-QHHAFSJGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.32, ALogP 3.2, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CCCCNC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: NHRBUHLQCTXGTK-VGOFRKELSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.44, ALogP 1.47, HBA 4, HBD 3, PSA 100.19, QED 0.72
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCC2CC4(C2)CN(c2ccc5c(c2)C(=O)N(C2CCC(=O)NC2=O)C5=O)C4)(c2ccccc2)O3)c1F
InChIKey: VFVBRKWRYWFWPE-AMLBCAMTSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 836.32, ALogP 5.01, HBA 10, HBD 3, PSA 169.6, QED 0.12
Compound (SMILES): Oc1cc(O)cc(NC(=S)c2ccc(O)c(O)c2)c1
InChIKey: NNJGXHRESAIJEM-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 277.3, ALogP 2.3, HBA 5, HBD 5, PSA 92.95, QED 0.43
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccccn6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: UPXQXBULRKHLJF-BHYZAODMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 728.88, ALogP 5.02, HBA 11, HBD 1, PSA 139.34, QED 0.24
Compound (SMILES): Nc1ncc(-c2cccnc2F)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc([C@@H](N3CCN(C[C@H](O)CO)CC3)C(F)(F)F)cc2)cc1
InChIKey: SRDHNKJEVULMMY-TUONYQKMSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Myc-tagged/TEL dimerization domain-fused human MerTk kinase domain expressed in mouse BaF3 cells assessed as inhibition of MerTk phosphorylation measured after 2 hrs by AlphaLISA assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 722.78, ALogP 4.97, HBA 9, HBD 4, PSA 137.07, QED 0.12
Compound (SMILES): Cc1c(-c2c(C#N)cc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIKey: ICYQISWTHKMECZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 535.54, ALogP 3.99, HBA 7, HBD 3, PSA 136.15, QED 0.31
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccncc3)cc12
InChIKey: RYBZDTCUIMEXCK-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 424.5, ALogP 2.97, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)[C@H]1O
InChIKey: TWVJSOYGPQCBNI-IFLJBQAJSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 612.51, ALogP 2.41, HBA 10, HBD 4, PSA 156.03, QED 0.29
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCOCCOCCOCCNCc3cccc(Nc4nnc(-c5ccccc5)o4)c3)c2)o1
InChIKey: XBXOZRBYWHYQBI-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 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 824.98, ALogP 8.2, HBA 14, HBD 4, PSA 162.88, QED 0.04
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cncc(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: DPGYRVGGDAZKSB-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 599.02, ALogP 6.69, HBA 8, HBD 1, PSA 112.5, QED 0.2
Compound (SMILES): CC(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1)CN2c1ccccc1
InChIKey: GMCNMZMQHZGDDN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.49, ALogP 1.99, HBA 5, HBD 2, PSA 93.19, QED 0.58
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(CC(=O)O)c(=O)n(C4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: CTUDFVZOGLCCSH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.46, ALogP 2.37, HBA 8, HBD 1, PSA 108.23, QED 0.45
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(C=O)=C[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: LYFYQLYTFIRDKP-HYUJUATISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.68, ALogP 5.16, HBA 4, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCCc2cnccn2)c(CO)c1
InChIKey: OIIATYLQGPQMET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 1694 nM (pChEMBL 5.769999980926514)
Descriptors: MW 481.62, ALogP 4.07, HBA 6, HBD 1, PSA 92.62, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccc(F)cc3F)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: DDIROHUJJWDZNU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 574.07, ALogP 6.45, HBA 5, HBD 1, PSA 79.37, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(/C=C/C(=O)NO)cc1)S2
InChIKey: GAIUWBLVLQFMLI-XEWCJNAKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.4, ALogP 3.54, HBA 5, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): C[S+]([O-])c1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: ZVQLSRXUHHYWRO-XBXARRHUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 330.36, ALogP 2.72, HBA 4, HBD 2, PSA 97.66, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCCOCc2cnnn2CCC(=O)NCC(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: GWJUYAITWWXNMZ-PTMYVKAOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas (unknown origin)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 745.88, ALogP 0.86, HBA 10, HBD 5, PSA 219.74, QED 0.23
Compound (SMILES): CCC(C)(O)C#Cc1ccc2[nH]c(C(C)(C)C)c(-c3ccnc(N)n3)c2c1
InChIKey: IZXBBZLWQTULIB-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 362.48, ALogP 4.02, HBA 4, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1Cl)c1ncccc1Cl
InChIKey: JDQPHPZNMLJHRS-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 313.21, ALogP 4.46, HBA 3, HBD 1, PSA 53.81, QED 0.91
Compound (SMILES): COc1ccccc1C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: YHIDGDXKNDYPLM-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 376.43, ALogP 5.22, HBA 5, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2cccc(C(=O)N[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)c2)c1
InChIKey: LTNOUJXZEAYXLJ-RUZDIDTESA-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 = 6.69 nM (pChEMBL 8.180000305175781)
Descriptors: MW 589.06, ALogP 6.69, HBA 4, HBD 2, PSA 91.4, QED 0.31
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCS(=O)(=O)CC3)c(F)c2)ncc1-c1cncnc1
InChIKey: UCHPRSMFKWPYQO-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 571.64, ALogP 5, HBA 10, HBD 1, PSA 133.99, QED 0.3
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2cc(F)c(Cl)cc12
InChIKey: LFRYFWDUFAHADX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 320.2 nM (pChEMBL 6.5)
Descriptors: MW 371.72, ALogP 5.62, HBA 1, HBD 3, PSA 56.92, QED 0.5
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCC2COCCO2)n1
InChIKey: CBPLVSRASQUDSN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 337.46, ALogP 3.87, HBA 5, HBD 1, PSA 60.81, QED 0.62
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: OXVPMBFAAQPWEL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 389.54, ALogP 5.14, HBA 3, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CN(C)C(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)C[C@H](C)O1
InChIKey: AANHYGUVHYPZSD-IYBDPMFKSA-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 532.65, ALogP 2.14, HBA 10, HBD 1, PSA 126.73, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCCN2C(=N)N([C@@H](CCCNC(=N)N)CN3C(=N)NC[C@@H]3CCCNC(=N)N)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: FCAJUDAPHIUQSA-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 733.01, ALogP -0.45, HBA 7, HBD 13, PSA 301.32, QED 0.05
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCCC2)cc1
InChIKey: NQKMZLZXMVVAJN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 513.06, ALogP 5.58, HBA 4, HBD 2, PSA 91.4, QED 0.41
Compound (SMILES): CCc1cc(C#N)nc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: YGOCCUUFARUERJ-QWHCGFSZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 411.42, ALogP 3, HBA 7, HBD 1, PSA 99.73, QED 0.65
Compound (SMILES): CN(C(=O)OC(C)(C)C)C1CCN(c2ccc3c(c2)c(C2CCC(=O)NC2=O)nn3C)CC1
InChIKey: UUQIPTXAGQQWNE-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 2.93, HBA 7, HBD 1, PSA 96.77, QED 0.72
Compound (SMILES): CCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: PJUBWYOALFSGQQ-NJAFHUGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 271.4, ALogP 3.43, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: PWOJFXOCCCWBGO-BZSNNMDCSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 647.76, ALogP -1.89, HBA 10, HBD 11, PSA 304.38, QED 0.03
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1F)c1cc(O)c(O)c(O)c1
InChIKey: VPKIELCTJWTHIY-ZZEJVFLBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 879.53 nM (pChEMBL 6.059999942779541)
Descriptors: MW 790.57, ALogP 1.68, HBA 21, HBD 12, PSA 357.19, QED 0.07
Compound (SMILES): COc1ccc2cc(-c3ccc(Cc4sc5c(c4C(=O)NCc4ccc(C(=O)O)cc4)CCOC5)cc3)ccc2c1
InChIKey: HKGOSSPLGNEVJB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 1198.2 nM (pChEMBL 5.920000076293945)
Descriptors: MW 563.68, ALogP 6.87, HBA 5, HBD 2, PSA 84.86, QED 0.22
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cccc5nccnc45)cn2)C3)cn1
InChIKey: KXNVIKWPZANXQH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 171.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 424.51, ALogP 3.56, HBA 7, HBD 0, PSA 67.27, QED 0.49
Compound (SMILES): Cc1cccc(-c2nccc(N3CCOCC3)n2)c1
InChIKey: XRECENIWOQQMGF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 255.32, ALogP 2.29, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)c1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: COZPNRXVDFBHEC-IRJFHVNHSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 410.57, ALogP 3.47, HBA 7, HBD 4, PSA 85.34, QED 0.58
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cccc5ccnn45)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: CGIFIRFCWNVWER-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.45, ALogP 3.21, HBA 8, HBD 0, PSA 94.1, QED 0.39
Compound (SMILES): CCn1cc(-n2c(C)c(C(=O)Nc3ccccc3C(=O)O)c3cc(OC)ccc32)cn1
InChIKey: GDOZIBAHHAKAND-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 = 444.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 418.45, ALogP 4.11, HBA 6, HBD 2, PSA 98.38, QED 0.49
Compound (SMILES): COc1cccc2c(N3CCC(C)(CNS(N)(=O)=O)CC3)ncnc12
InChIKey: LMCSXGLLOJFNJQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 365.46, ALogP 1.04, HBA 6, HBD 2, PSA 110.44, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(-c3cc(=O)c4ccccc4o3)cc2)CC1
InChIKey: TWHJMSSHBJJUQJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.39, ALogP 3.21, HBA 4, HBD 0, PSA 36.69, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)c1cn(-c2ncc(F)cc2F)c2nc(N3C[C@@H](O)CC3=O)ccc2c1=O)C(F)(F)F
InChIKey: QDXAJAWEYAXADK-NHYWBVRUSA-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 511.41, ALogP 2.23, HBA 7, HBD 2, PSA 117.42, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(O[C@H]2CCN(c3nc4ccccc4c(=O)[nH]3)C2)cc1
InChIKey: ZKEYTRJIZWTRBP-IBGZPJMESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 456.5, ALogP 3.84, HBA 6, HBD 2, PSA 96.55, QED 0.46
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCc3ccc(F)c(Cl)c3)c2)s1
InChIKey: MNXNRVACNWJSMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 540.08, ALogP 5.92, HBA 6, HBD 2, PSA 97.39, QED 0.29
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1OCCCCCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: WCKAGHJNLYFISF-QRJWCXHQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 739.14, ALogP 14.39, HBA 4, HBD 2, PSA 58.92, QED 0.09
Compound (SMILES): COc1ccc(C#Cc2cc3c(C(=O)NO)cccc3[nH]2)cc1
InChIKey: BVAXRZBSCNSOCZ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 306.32, ALogP 2.7, HBA 3, HBD 3, PSA 74.35, QED 0.39
Compound (SMILES): N=S(=O)(/C=C/c1c(F)cc(F)cc1F)c1ccccn1
InChIKey: YOVOTTLCUKWYET-GQCTYLIASA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 4532 nM (pChEMBL 5.340000152587891)
Descriptors: MW 298.29, ALogP 3.58, HBA 3, HBD 1, PSA 53.81, QED 0.94
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3ccccc3Br)cc2o1
InChIKey: AMPFKRQRXMYKOZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 398.18, ALogP 5.19, HBA 3, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): CNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: DMCSLIYMOKVFJB-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 = 15030 nM (pChEMBL 4.820000171661377)
Descriptors: MW 385.43, ALogP 4.03, HBA 4, HBD 3, PSA 88.05, QED 0.5
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCc2ccc3c(n2)NCCC3)C1
InChIKey: GRSDFJKIPSSZCC-QPPBQGQZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 435.57, ALogP 4.17, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Clc1cccc(Cl)c1-c1nc(-c2nnn[nH]2)cs1
InChIKey: OVXZRECSSNYHAP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA 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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 298.16, ALogP 3.3, HBA 5, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): CCn1cc(Cl)c2c(Cc3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: WCAPMKTZMAVURX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.76, ALogP 3.41, HBA 5, HBD 0, PSA 52.71, QED 0.71
Compound (SMILES): CN(C)CCNc1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: DDDSLTILQBDQPJ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 507.66, ALogP 3.91, HBA 6, HBD 2, PSA 94.64, QED 0.39
Compound (SMILES): CN1CCC(N(C)c2ncc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIKey: LCKUAHDOOJULEY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.53, ALogP 3.64, HBA 7, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): Cl.NCCCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc2ccccc2n1
InChIKey: HHJMMBPQXCYZCA-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.42, ALogP 5.83, HBA 6, HBD 1, PSA 69.62, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1
InChIKey: HWRSQSDFIALNAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: IC50 = 623.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 409.88, ALogP 3.15, HBA 6, HBD 3, PSA 127.07, QED 0.61
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc([N+](=O)[O-])c2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: ABZXHEKKXWUKRT-WSZKRTDOSA-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) by HTRF assay
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 571.07, ALogP 7.64, HBA 5, HBD 2, PSA 101.7, QED 0.14
Compound (SMILES): CC1(c2csc(N)c2C#N)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c2C#N)C1
InChIKey: JFZSWBJTELURCY-VJRWVNOISA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 90 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 563.71, ALogP 2.54, HBA 11, HBD 2, PSA 130.36, QED 0.54
Compound (SMILES): O=C(O)CCCN(c1cccc(F)c1)c1ccnc2ccc(-c3ccc4ccccc4c3)cc12
InChIKey: WXCWWLHVAKTSEG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 450.51, ALogP 7.2, HBA 3, HBD 1, PSA 53.43, QED 0.28
Compound (SMILES): COc1ccc(-c2csc(-c3cccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)c3)n2)c(OC)c1
InChIKey: KHQLQVMMTUUHEG-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 = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 598.15, ALogP 6.19, HBA 7, HBD 1, PSA 97.83, QED 0.26
Compound (SMILES): Cc1nc(N2CCC3(CC2)COCC3N)n2ccnc2c1Sc1ccnc2c1OC[C@@H]1CCCN21
InChIKey: OUHZKGRYBFWUPD-KKFHFHRHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.64, ALogP 2.89, HBA 10, HBD 1, PSA 94.04, QED 0.59
Compound (SMILES): COc1cc(OC)c2c(c1)C1Cc3ccc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)cc3CN1CC2
InChIKey: BHEAOPFJLQXCOJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 527.54, ALogP 5.58, HBA 5, HBD 2, PSA 72.06, QED 0.44
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O)Nc1nc2ccccc2s1
InChIKey: MJJXJUPQHWMPFM-DHDCSXOGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 411.46, ALogP 3.68, HBA 7, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): Cc1nn(-c2cncc(F)c2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: UXJYYWKIBBCCQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.53, ALogP 3.49, HBA 9, HBD 1, PSA 102.05, QED 0.42
Compound (SMILES): CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cc(O)cc(F)c3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C
InChIKey: STAXIZXBLIFNJK-GXOFVKJESA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIA (unknown origin) using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate preincubated for 1 hr followed by substrate addition measured for 6 mins by absorbance based assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1108.4
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3cccc4ccccc34)[nH]2)cc1
InChIKey: FPPLHJIGHXZJDD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 427.51, ALogP 3.8, HBA 4, HBD 4, PSA 98.91, QED 0.25
Compound (SMILES): CCC(CC)N[C@H]1CC[C@@H](Oc2nc(C)sc2C(=O)N[C@@H]2CCCN(c3nn(-c4ccc(C(N)=O)c(F)c4)c4ncnc(N)c34)C2)CC1
InChIKey: SMBCBTBJHUQKAV-XPNTWCBSSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of GST-tagged human SGK1 using fluorescein labelled ATP-competitive probe by homogeneous time-resolved fluorescence (HTRF) binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 678.84, ALogP 4.27, HBA 12, HBD 4, PSA 179.2, QED 0.18
Compound (SMILES): COCCOc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: GUXYFPHVCVIPIV-LRBNCQHVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 587.72, ALogP 6.1, HBA 7, HBD 1, PSA 85.39, QED 0.17
Compound (SMILES): O=C(Nc1ccc2c(c1)NCC2)Nc1c[nH]c2ccc(F)cc12
InChIKey: VPBWMTALGQWMFG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 310.33, ALogP 3.92, HBA 2, HBD 4, PSA 68.95, QED 0.58
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(-c3ccccc3)cc2)CC1
InChIKey: HXQKMTBLAFPCAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 425.58, ALogP 4.85, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1OC[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1CO
InChIKey: TXUSFSVJBAPFRL-FZYJTZEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 523.2, ALogP -0.4, HBA 13, HBD 6, PSA 258.9, QED 0.23
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)O)c2)c1)Nc1cccc2ccccc12
InChIKey: CIIITOLQEORRCW-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 = 6299 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.38, ALogP 4.37, HBA 4, HBD 3, PSA 96.25, QED 0.5
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(N[C@H](CC(=O)NC)CC(C)C)n3)CCCC4)C2)C1
InChIKey: PVQBZIVQRXGXAC-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.62, ALogP 2.54, HBA 6, HBD 2, PSA 90.46, QED 0.59
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4ccccc4C(F)(F)F)noc3C3CC3)cc2)cc1
InChIKey: OOCJJUPLTCEHSQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.45, ALogP 7.18, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1
InChIKey: IQWHJUYJKYLFNC-JGOQQPJWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 319.32, ALogP 4.79, HBA 4, HBD 0, PSA 73.35, QED 0.22
Compound (SMILES): Cl.O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCCN1C1CCNCC1
InChIKey: XWFQPTXKHAFDIE-WLNXZIBISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 9970 nM (pChEMBL 5)
Descriptors: MW 565.12, ALogP 4.18, HBA 8, HBD 3, PSA 122.54, QED 0.47
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccc3Oc3ccccc3)n[nH]2)C1
InChIKey: ZCZORDHKKSMJRA-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 373.42, ALogP 3.15, HBA 5, HBD 2, PSA 94.04, QED 0.67
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc(F)c(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIKey: UYHDMKKNDOWFOP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 583.59, ALogP 6, HBA 9, HBD 0, PSA 91.08, QED 0.24