lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)S1
InChIKey: QMZMFQSCRVRMSU-YWEYNIOJSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) measured by spectrophotometric analysis
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 328.15, ALogP 2.29, HBA 5, HBD 1, PSA 98.59, QED 0.51
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4cccc(F)c4)c(F)c3)c2=O)n[nH]c1=O
InChIKey: SLSMPCSGDZSNAG-UHFFFAOYSA-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
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 478.38, ALogP 4.07, HBA 6, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccsc23)CC1
InChIKey: CHKYEWAWXLORFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6.532 nM (pChEMBL 8.1899995803833)
Descriptors: MW 465.58, ALogP 3.83, HBA 8, HBD 1, PSA 79.82, QED 0.55
Compound (SMILES): Cc1cc(N)nc(C#CCN2CCN(C)CC2)c1
InChIKey: VWGJRTCMKOXFHS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 244.34, ALogP 0.57, HBA 4, HBD 1, PSA 45.39, QED 0.73
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(Cc3ccccc3)[nH]c(=O)c2O)cc1
InChIKey: MFQBRXCDXOBXFZ-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 2.3, HBA 4, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): CC(C)(C)c1noc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)n1
InChIKey: OQHUMCVYLJQAPZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 559.69, ALogP 6.81, HBA 7, HBD 0, PSA 98.15, QED 0.31
Compound (SMILES): COc1ccc(OC(C)c2cc(C)cc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: INMZNXWTQITGGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.44, ALogP 3.48, HBA 7, HBD 0, PSA 74.03, QED 0.65
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2nc(CC(C)C)sc2S(=O)(=O)NC(=O)OC)cc1
InChIKey: BCRFNQVGQZHLQD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 541.7, ALogP 5.03, HBA 9, HBD 1, PSA 116.07, QED 0.33
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3)n2)[nH]c(C)c1C(N)=O
InChIKey: ULKCNWXMMRRKDF-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.43, ALogP 1.52, HBA 5, HBD 3, PSA 87.04, QED 0.8
Compound (SMILES): O=C(CCCCl)Nc1ccc2ncnc(Nc3ccc4c(ccn4Cc4cccc(F)c4)c3)c2c1
InChIKey: ITXURUHKFUIOCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 487.97, ALogP 6.47, HBA 5, HBD 2, PSA 71.84, QED 0.25
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3C(=O)NC3(Cc4ccccc4Br)CC3)n2)[nH]c(C)c1C(C)=O
InChIKey: UQUVJKAYLBTXRD-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 570.56, ALogP 4.64, HBA 6, HBD 3, PSA 90.12, QED 0.34
Compound (SMILES): O=C(NCc1cccs1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: PBLOKSLGZKWIQI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 508.39, ALogP 2.08, HBA 6, HBD 3, PSA 118.37, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCN3CCOCC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: JMUUXNMGQWZSDO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 560.7, ALogP 5.8, HBA 5, HBD 1, PSA 65.12, QED 0.31
Compound (SMILES): CCc1cc(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: PGQUACUIHXEISL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19 del/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 652.26, ALogP 5.48, HBA 10, HBD 1, PSA 95.83, QED 0.25
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCc3cc(C4CC4NCC4CCNCC4)ccc32)c1
InChIKey: INQKWJDMYNNQIV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 38241 nM (pChEMBL 4.420000076293945)
Descriptors: MW 441.6, ALogP 2.89, HBA 5, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): Nc1ncc2c(n1)CNC(=O)c1[nH]c(Br)c(Br)c1-2
InChIKey: GGCJGNBVVMDYKM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Y8
Assay: Inhibition of PARP16 (unknown origin) using IRE-1 as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 373.01, ALogP 1.82, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nc12
InChIKey: LFHVPNSGFKWKDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.65, ALogP 5.05, HBA 5, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CN1C(=O)C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC12C=CC(=O)C=C2
InChIKey: QURGADFJOXHFCG-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 475.66
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc4ccccc4c3)cc2c1=O
InChIKey: GPFWDBHDUVHQPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 453.47, ALogP 5.62, HBA 4, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): C=CC(=O)N(C)C1CCCN(c2cnccc2-c2ccc(CNC(=O)c3noc(C(C)(C)C)n3)c(C)c2)C1
InChIKey: FQICSHSXBPCTDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescein-labeled polyGAT peptide as substrate incubated for 75 min in presence of ATP by time resolved fluorescence method
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 516.65, ALogP 4.28, HBA 7, HBD 1, PSA 104.46, QED 0.47
Compound (SMILES): CC[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ABAMKJIAQACLMF-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.69, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): COc1cccc(-c2nc(N)nc3ccccc23)c1
InChIKey: KOERVEQMLLHMCN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): CC(C)(CO)c1cc(NC(=O)N2CCCN2c2ccc(C(F)(F)F)cc2)on1
InChIKey: BQIOEEGYVSPURR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of accumulation of forskolin-stimulated cAMP level incubated for 35 mins by chemiluminescence based assay
Measurement: EC50 = 42.73 nM (pChEMBL 7.369999885559082)
Descriptors: MW 398.39, ALogP 3.62, HBA 5, HBD 2, PSA 81.84, QED 0.82
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)c(F)c1
InChIKey: VWUWFTHQOWJBIV-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.45, ALogP 3.1, HBA 5, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: IBNZGBWIMFWGJK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 408.46, ALogP 4.14, HBA 5, HBD 2, PSA 97.97, QED 0.53
Compound (SMILES): Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(F)c(F)c5)C4)nn3)nc2s1
InChIKey: DDQYAVSQXTUITB-BONVTDFDSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 128.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.46, ALogP 2.35, HBA 9, HBD 3, PSA 123.64, QED 0.44
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)CC1
InChIKey: RIZFQGWQWCVHJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.17, HBA 4, HBD 1, PSA 69.3, QED 0.78
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(-c2cccc(S(N)(=O)=O)c2)c(F)c1
InChIKey: CJCHYVKZUQDUIR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 426.45, ALogP 4.04, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc2cccnn12
InChIKey: BCYAXWZWFYGGTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.57, ALogP 3.44, HBA 6, HBD 1, PSA 65.77, QED 0.47
Compound (SMILES): O=C1CC(C(=O)Nc2nc3cc(Oc4ccc(F)c(NC(=O)Cc5cccc(OC(F)(F)F)c5)c4)c(F)cc3s2)C1
InChIKey: HHEYLJSYWNFAEK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant human wild type partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 591.51, ALogP 6.36, HBA 7, HBD 2, PSA 106.62, QED 0.23
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: RSTKBZUZEJDDPA-AWEZNQCLSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human serum vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 10 mins followed by substrate addition by fluorometry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 377.36, ALogP 1.58, HBA 5, HBD 3, PSA 95.86, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(-n2cc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1Cl.[Na+]
InChIKey: ILSFYNZSVPCTDR-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 426.9, ALogP 3.89, HBA 6, HBD 1, PSA 80.48, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4[nH]c5nccc(/C=C/c6ccccc6)c5c4c3)cc2)CC1
InChIKey: PBELTEOVTJQLIX-BQYQJAHWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 472.59, ALogP 5.94, HBA 3, HBD 1, PSA 52.23, QED 0.35
Compound (SMILES): COc1cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)cc(OC)c1
InChIKey: VDAMWMOTTUWVPR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: FPA Binding Assay: FPA Assay protocol adopted from Karatas et al. (J. Med. Chem. 2010, 5179.; J. Amer. Chem. Soc. 2013, 669.): WDR5 (Δ23, residues 24-334), is expressed and purified in sufficient quantities for screening. FITC-MLL peptide (FITC-GSARAEVHLRKS) and 10mer-Thr-FAM (ARTEVHLRKS-(Ahx-Ahx)(Lys-(5-FAM))) were purchased from GeneScript and used without additional purification. FITC-MLL peptide is used at 50 nM, while WDR5 is added at the Ki value of the protein:peptide interaction (WDR5-WIN Ki=2.5 μM). 10mer-Thr-FAM peptide is used at 4 nM, while WDR5 is added at the Ki value of the protein:peptide interaction (WDR5-10mer-Thr Ki=4 nM).Stock compounds are dispensed in barcoded 384-well plates as 30 mM solutions in DMSO. This plate is used as the source plate for the Echo Liquid Handler, which distributes the compounds to the assay plate (black, flat-bottom; Greiner) in a 10-point, 3-fold dilution scheme with a top concentration of 100 μM (5 nM low concentration) in a final volume of 50 μL. Both the top concentration and the dilution scheme can be adjusted to fit the anticipated potency of the compounds.For the FITC-MLL assay, 2.5 μM WDR5 and 50 nM FITC-MLL peptide in assay buffer (1× Phosphate Buffered Saline, pH 6.0, 300 mM NaCl, 0.5 mM TCEP, 0.1% CHAPS) is added to all compound-containing wells and to columns 2, 24 (negative control, 0% inhibition). 2 μL of 50 nM FITC-MLL peptide alone in assay buffer is added to columns 1, 23 (positive control, 100% inhibition). For the 10mer-Thr-FAM assay, a similar addition protocol is performed, using 4 nM WDR5 and 4 nM 10mer-Thr-FAM peptide in assay buffer (1× Phosphate Buffered Saline pH 6.0, 300 mM NaCl, 0.5 mM TCEP, 0.1% CHAPS).The plate is covered, shielded from light, and incubated for 60 min at room temperature, with rocking. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA) or a BioTek Cytation 3 (BioTek, Winooski, Vt., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245.K i=[I]50/([L]50 /K d+[P]0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC-MLL or 10mer-Thr-FAM probe for WDR5. Total fluorescence is also measured, to rule out compounds that are inherently fluorescent or able to act as quenchers in the assay.
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 386.43, ALogP 1.82, HBA 6, HBD 3, PSA 83.98, QED 0.68
Compound (SMILES): c1ccc2c(CCNCCSSCCNCCc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: AJBHTYKMNQDUAA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Activation of G6PD (unknown origin) expressed in Escherichia coli C43(DE3) cells using G6P as substrate in presence of NADP+ by resazurin dye-based assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.67, ALogP 5, HBA 4, HBD 4, PSA 55.64, QED 0.18
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)OC)C4)cc3)nn2)cc1
InChIKey: VXORWPYPSXABBI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 4.27, HBA 6, HBD 0, PSA 60.25, QED 0.38
Compound (SMILES): CC1(C)COc2ccc3ccccc3c2C1=O
InChIKey: VGYANKWTKNHVMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.27, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NC(=O)CN2CCOCC2)cc1
InChIKey: IXKWRDOGWOQDNT-DTXPUJKBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 742.32, ALogP 0.69, HBA 8, HBD 6, PSA 187.07, QED 0.12
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3ccccc32)cc1
InChIKey: XVOBSANQKOLBKN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 533.69, ALogP 6.48, HBA 6, HBD 1, PSA 90.29, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: ZJUKTBDSGOFHSH-XQUTYLFXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(O)c4)s3)c(Cl)ccc2s1
InChIKey: RSUGKHWYRFPBHG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 104.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.95, ALogP 5.02, HBA 5, HBD 3, PSA 92.42, QED 0.4
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2cc[nH]c(=O)c2)CC1)c1ccc(Cl)cc1
InChIKey: ITGRMINRBIKUOR-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.93, ALogP 2.46, HBA 4, HBD 2, PSA 68.44, QED 0.78
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCC(=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)N2)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O
InChIKey: VRAUWIWJXKBLKT-WJXIWVOVSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 2159.44
Compound (SMILES): C[S+](CC[C@@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MEFKEPWMEQBLKI-XCPQSEKJSA-O
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Binding affinity to full length recombinant PRMT4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 399.45, ALogP -1.92, HBA 10, HBD 5, PSA 182.63, QED 0.33
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: HRYNCLKDKCPYBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19 del/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 532.09, ALogP 5.25, HBA 7, HBD 2, PSA 72.55, QED 0.35
Compound (SMILES): CCC1NCCc2c1[nH]c1ccc(O)cc21.Cl
InChIKey: VNHMAUFLZFCXNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 216.28, ALogP 2.47, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3ccc([N+](=O)[O-])cc3)cn2)cc1
InChIKey: PUEOTPVKJIFUJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 464.48, ALogP 3.36, HBA 8, HBD 0, PSA 124.76, QED 0.18
Compound (SMILES): CCc1ncc(-c2cc3c(=O)n(C)cc(-c4cc(NS(=O)(=O)CC)ccc4Oc4ccc(F)cc4F)c3o2)[nH]1
InChIKey: MJVRZRYHZKAUFA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 554.58, ALogP 5.58, HBA 7, HBD 2, PSA 119.22, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](CCc1nc2ccccc2s1)C(=O)N[C@@H](CN)C(=O)NCC(=O)NC/C=C/C(=O)O
InChIKey: CCHRSRKMOLSGMR-KBKYZLAFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 PL protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.57, ALogP -0.95, HBA 8, HBD 6, PSA 192.61, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: SEJIWCSXQZTPKM-MPAYVIJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 3251.66
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C2CC(=O)c3c(O)cc(OC(=O)N(C)CC)cc3O2)cc1
InChIKey: KNWDCQYJQCVXHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 442.47, ALogP 4, HBA 7, HBD 1, PSA 105.61, QED 0.75
Compound (SMILES): CCN(c1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: MEANNMUKXBLFPH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 290.39, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)CN3C(=O)Cc4ccccc43)[C@H](C)C2)cn1
InChIKey: SMAFLQUUCFSCKQ-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 546.58, ALogP 3.64, HBA 8, HBD 0, PSA 91.76, QED 0.47
Compound (SMILES): COc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C2CC2)c1F
InChIKey: DYPPAAYTTSVIEX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 487.54, ALogP 3.49, HBA 7, HBD 1, PSA 91.04, QED 0.39
Compound (SMILES): O=C(c1cccc(OC(F)(F)F)n1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccccn23)CC1
InChIKey: SIFMANNOUHDCIV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK-1 expressed in Xenopus laevis oocytes assessed as inhibition of channel current at +40mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 515.92, ALogP 4.91, HBA 6, HBD 0, PSA 62.97, QED 0.38
Compound (SMILES): O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc(O)c(O)cc2[C@H](c2ccc(F)cc2)N1
InChIKey: MMSMAYYGCMYOPA-UGKGYDQZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of calcium currents by Fluo-4 NW dye based fluorimetric assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 410.42, ALogP 3.3, HBA 4, HBD 4, PSA 81.59, QED 0.5
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: CYHYKVLXCWRLBW-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 609.55, ALogP 4.63, HBA 4, HBD 2, PSA 98.82, QED 0.24
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(B(O)O)c2)cc1
InChIKey: MLFLVONTTDCYQV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 3136 nM (pChEMBL 5.5)
Descriptors: MW 285.11
Compound (SMILES): N[C@H]1CCCC12CCN(c1nc3[nH]nc(-c4cccc(Cl)c4Cl)c3c(=O)[nH]1)CC2
InChIKey: OSIQJCVMJNUAPN-ZDUSSCGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 433.34, ALogP 3.72, HBA 5, HBD 3, PSA 103.69, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc(CC(=O)Nc2cccc(O)c2)cc1
InChIKey: VXMMVFJZTHLOEL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.37, ALogP 1.94, HBA 4, HBD 3, PSA 95.5, QED 0.78
Compound (SMILES): COc1ccc(N2Cc3ccc(NCC(F)(F)F)nc3N(c3ccc(-c4ncn[nH]4)cc3)C2=O)cc1
InChIKey: GBXMVUQIXWYZNQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human MAT2A expressed in baculovirus infected Sf9 cells expression system assessed as S-adenosyl methionine production using L-methionine as substrate pretreated for 60 mins followed by L-methionine and ATP addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 495.47, ALogP 5.13, HBA 6, HBD 2, PSA 99.27, QED 0.38
Compound (SMILES): CC1(C)C(=O)CCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
InChIKey: VKCDPZDXEWTIQS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.33, ALogP 2.61, HBA 5, HBD 1, PSA 84.58, QED 0.82
Compound (SMILES): O=C(N[C@H]1CO[C@H]2CCCN2C1=O)OCc1ccccc1
InChIKey: XGAJFZWKTJVBDL-STQMWFEESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 1.26, HBA 4, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(Cc3cn(C)c4ccccc34)CC2)nc1
InChIKey: CNEXZSPQDZODIW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 449.6, ALogP 3.11, HBA 7, HBD 2, PSA 78.32, QED 0.37
Compound (SMILES): Nc1cccc(C2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)O2)c1
InChIKey: UHNGEDKMVUGEAD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.95, ALogP 5.74, HBA 6, HBD 2, PSA 72.55, QED 0.41
Compound (SMILES): Cc1ccncc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#N
InChIKey: DCGBSEGIUDLKAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (1 to 346 residues) (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki = 0.209 nM (pChEMBL 9.680000305175781)
Descriptors: MW 343.39, ALogP 3.41, HBA 5, HBD 2, PSA 104.69, QED 0.71
Compound (SMILES): Cc1cccc(-c2ccc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)cc2C)c1
InChIKey: ZXXMYLTYRXWQBS-UHFFFAOYSA-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
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 470.45, ALogP 4.41, HBA 6, HBD 1, PSA 81.91, QED 0.47
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(-c3ccccc3)cc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)nc21
InChIKey: CQMWGSPGDIEQDS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 496.28, ALogP 5.5, HBA 6, HBD 3, PSA 96.76, QED 0.26
Compound (SMILES): Nc1ccc(Oc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1
InChIKey: DMETUXLDLRIILZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.35, ALogP 5.12, HBA 4, HBD 3, PSA 89.27, QED 0.58
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(F)cn1)C[C@H](C)N2C(C)=O
InChIKey: JXWXTMICZUNAFW-YVEFUNNKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.43, ALogP 3.27, HBA 4, HBD 2, PSA 74.33, QED 0.87
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YHTCNHAIILQSSL-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 561.44, ALogP 1.89, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): O=S(=O)(c1ccccc1F)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21
InChIKey: SCMWZFIAJUHURJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.43, ALogP 3.36, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): Cc1cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c(=O)n3C)c2=O)ccc1-c1ccc(F)c(C#N)c1
InChIKey: JOXOSXWOPPRWEW-UHFFFAOYSA-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
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 499.42, ALogP 4.12, HBA 7, HBD 1, PSA 105.7, QED 0.42
Compound (SMILES): Cc1cn(CCC#N)c(=O)c2cc(Cn3nc(Cl)cc3Cl)nn12
InChIKey: NPICNDJEGBARGA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.2, ALogP 2.27, HBA 7, HBD 0, PSA 80.91, QED 0.72
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3cccnc3c2)[C@H]1NC(C)=O
InChIKey: RBDGGVPMVDSWSY-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 3.19, HBA 5, HBD 3, PSA 100.55, QED 0.57
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): Cc1ccc(NC(=S)NCCNc2nccc(C(F)(F)F)n2)c(C)c1
InChIKey: QBEVZPUMIZVBQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin labelled PoloBoxtide binding to GST/His-fused full length PLK1 (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.42, ALogP 3.51, HBA 4, HBD 3, PSA 61.87, QED 0.55
Compound (SMILES): CCN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(C)c1
InChIKey: ZKIWXLKUWBMBFF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 323.4, ALogP 3.31, HBA 4, HBD 0, PSA 66.22, QED 0.85
Compound (SMILES): COc1cc2c(cc1OCC(C)C)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: RCIJSDIXJWZNNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.58, ALogP 5.39, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(CC5(C(F)(F)F)CC5)c4)n3)c2)C1
InChIKey: RDHCLVFMADHPEQ-QGZVFWFLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 582.55, ALogP 5.55, HBA 7, HBD 2, PSA 96.17, QED 0.35
Compound (SMILES): CCCc1sc(C2CCN(CCCCc3cn(C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: ZDYYAKCJBNGRAR-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 623.27, ALogP 9.77, HBA 6, HBD 0, PSA 54.08, QED 0.14
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C[C@@H]2CN(c3ncnc4c3[C@H](C)CC(=O)N4)C[C@@H]2C1)c1ccc(Cl)cc1
InChIKey: OWOJTYIGFIFRFV-RDPOXOKHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 497.04, ALogP 3.25, HBA 6, HBD 2, PSA 90.46, QED 0.64
Compound (SMILES): N#CC1(C(=O)N2CC3(CCC(c4cccc5nc(NC(=O)C6CC6)nn45)CC3)C2)CC1
InChIKey: RMQNBYVKJXQSLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.5, ALogP 2.87, HBA 6, HBD 1, PSA 103.39, QED 0.82
Compound (SMILES): CCCCCOc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: GEFRHXXDVWPIIU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity against human GPBAR1 expressed in HEK293T cells assessed as transactivation of cAMP-responsive element incubated for 18 hrs by Dual-Luciferase reporter assay based luminometer analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 321.42, ALogP 5.38, HBA 3, HBD 0, PSA 31.35, QED 0.52
Compound (SMILES): O=c1oc2cc(-c3cnc4ccnn4c3)ccc2n1Cc1ccc(F)cc1
InChIKey: PSDDCMCHBVOTAD-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.35, ALogP 3.49, HBA 6, HBD 0, PSA 65.33, QED 0.49
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccno1)c1ccc(C2CCCCC2)cc1)c1ccccc1
InChIKey: DFVOOMGEUDYSTE-RBQQCVMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 508.62, ALogP 6.38, HBA 5, HBD 1, PSA 88.33, QED 0.3
Compound (SMILES): CO[C@H]1OC(=O)[C@@]2(CC(=O)c3cc(O)ccc3O)C[C@@H]3[C@@H](CCC4=C[C@@H](c5cc(O)ccc5O)OC4=O)C(C=O)=CO[C@@H]3[C@@]12C
InChIKey: GPZVNIDAQSYTQT-VHHDTZGQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by FRET-based Z'-Lyte assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 620.61, ALogP 3.73, HBA 12, HBD 4, PSA 186.12, QED 0.14
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: UKHYTKZRCLQXCI-JTQLQIEISA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.26, ALogP 2.96, HBA 3, HBD 3, PSA 83.8, QED 0.73
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@@H]12
InChIKey: YCGBOWDFUSOLSM-TVBZACQLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.7, ALogP 6.78, HBA 2, HBD 2, PSA 57.53, QED 0.49