lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1CCN(c2cc(C(=O)NS(=O)(=O)N(C)C)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1
InChIKey: VQHIABNUZGYFSY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 530.63, ALogP 2.98, HBA 8, HBD 1, PSA 109.66, QED 0.5
Compound (SMILES): CC(=O)NCCNCc1cnc2c(N3CCc4c(-c5ccccc5)cccc43)ncnc2c1
InChIKey: GKDDUCBAVDZCKF-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 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 438.54, ALogP 3.61, HBA 6, HBD 2, PSA 83.04, QED 0.43
Compound (SMILES): COc1cc(F)ccc1-c1noc(C2CCCN(c3ccc(F)cc3)C(=O)C2)n1
InChIKey: LCFJJKGEYNQJQG-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 forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 445.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 399.4, ALogP 4.32, HBA 5, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nnc(CCCNc2nonc2/C(=N\O)NCCc2ccc(F)cc2)s1
InChIKey: GLRNZXAXXURYQD-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 incubated for 1 hr in presence of NADPH by microplate reader analysis
Measurement: IC50 = 13480 nM (pChEMBL 4.869999885559082)
Descriptors: MW 540.58, ALogP 2.96, HBA 11, HBD 5, PSA 170.68, QED 0.06
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3ccc(C#N)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: ULTXOIIJEDHPOK-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.32, ALogP 2.21, HBA 6, HBD 2, PSA 120.9, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)c1cc(-c2ccccc2)ccn1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: JTORTLWQXJEIBY-QHCPKHFHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 502.38
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HGWPPASKUKSILH-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.57, ALogP 3.93, HBA 8, HBD 3, PSA 146.16, QED 0.24
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1OCc1ccccc1
InChIKey: PXQAGCHSGRCYSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 361.49, ALogP 4.96, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CO)C(=O)NCc1ccccc1Cl
InChIKey: JJVVYAQYJIRGKI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 473.02, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3ccccn3)c2n1
InChIKey: AWMIKVVMSSOIGV-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.34, ALogP 2.13, HBA 5, HBD 2, PSA 109.25, QED 0.76
Compound (SMILES): CC(=O)Nc1cc2c(cn1)c(-c1ccc(C)nc1)nn2-c1ccnc(C(C)(F)F)n1
InChIKey: OPMYGMHFEYJYME-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 JH2 domain (575 to 876 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 409.4, ALogP 3.65, HBA 7, HBD 1, PSA 98.48, QED 0.55
Compound (SMILES): CC(=O)N1c2ccccc2C2(C)CC12
InChIKey: RODJJNSJXSMINS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 187.24, ALogP 2.08, HBA 1, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C(O)C1CCc2ccc(-c3cccc(Cl)c3OCc3ccccc3)cc21
InChIKey: OBFUPWNAMYUXBV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 378.86, ALogP 5.7, HBA 2, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1cccc(O)c1
InChIKey: SWEDRZZPVYBXLT-AATRIKPKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 304.73, ALogP 3.66, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ncccc3C(F)(F)F)c(C(F)F)nc12
InChIKey: JNDXULVVCLTPLR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 574.29, ALogP 5.76, HBA 7, HBD 2, PSA 110, QED 0.23
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: XVLBHZPQDZUIEM-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.58, ALogP 4.21, HBA 4, HBD 3, PSA 87.66, QED 0.51
Compound (SMILES): COc1cc(CNC(=O)CCCc2ccc(I)s2)ccc1O
InChIKey: CDCZROJPKZKELR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.3, ALogP 3.71, HBA 4, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3C)nc12
InChIKey: JPEHHEUXHNQIIX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 573.5, ALogP 6.55, HBA 8, HBD 1, PSA 91.93, QED 0.27
Compound (SMILES): COCCOc1cc(Nc2cc(NC(C)=O)ncc2-c2ccccn2)nc(S(C)(=O)=O)c1
InChIKey: COSYLMZYNGUKPD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (561 to 860 residues) (unknown origin) by HTRF assay
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 457.51, ALogP 2.67, HBA 9, HBD 2, PSA 132.4, QED 0.47
Compound (SMILES): CCn1ncc2c(C(=O)Nc3ccc4ncsc4c3)cc(C3CC3)nc21
InChIKey: DZOVGTBZMJCLFO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 363.45, ALogP 4.19, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CC(=O)N(Cc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1)CC1CCC1
InChIKey: IFHFMVGTTOUMLI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.52, ALogP 2.42, HBA 7, HBD 1, PSA 101.08, QED 0.46
Compound (SMILES): COc1cnc(C)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC=CC2)s1
InChIKey: QWWLYZTUAPYKOD-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 423.5, ALogP 3.97, HBA 8, HBD 1, PSA 99.12, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)c1ccc(F)cc1Cl
InChIKey: PYTNJIWVMBTQAM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 408.69, ALogP 6.82, HBA 2, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): Cn1nc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)c2ccccc21
InChIKey: MXYZDTVFACWFOF-MEDUHNTESA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.39, ALogP 3.4, HBA 4, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): C#CCN(C)c1ccc(/C=C/c2cnc(C)c3c2COC(C)(C)O3)cc1
InChIKey: ICAYCONZDOSGPW-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 30 mins by spectrophotometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.45, ALogP 4.27, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): CN(C)c1ncc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2C(=O)Nc2ccc(OC(F)(F)F)cc2)s1
InChIKey: CTHYOLLAAJPWMG-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 626.58, ALogP 7.1, HBA 7, HBD 2, PSA 96.55, QED 0.14
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1cncc(F)c1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: NFVNEFBXJRMRSJ-ODBZBXGJSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 469.47, ALogP 4.27, HBA 9, HBD 2, PSA 122.83, QED 0.27
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: CTZNEQATKQIVGX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.34, ALogP 3.37, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](Nc3ccc(C(=O)NO)cn3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: PFCDMTDGYSMOTA-CVEARBPZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 592.6, ALogP 3.44, HBA 9, HBD 5, PSA 175.46, QED 0.2
Compound (SMILES): Cc1nn(C2CCCCC2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: IBKMPJNHNWCVTO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 420.51, ALogP 4.45, HBA 6, HBD 1, PSA 80.48, QED 0.67
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: HXVCPXGIAZLACO-QZTJIDSGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.52, ALogP 4.24, HBA 4, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): Cc1nc2nc(C)c(C[C@@H]3CCN(c4cnc(-c5ccc(CN6CCOCC6)cc5)cn4)C3)c(C)n2n1
InChIKey: UZYLUEXFFFDOLC-QHCPKHFHSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 < 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 498.64, ALogP 3.41, HBA 9, HBD 0, PSA 84.57, QED 0.4
Compound (SMILES): CCC(C)C1(CCOc2cc(Cl)cc(CC(=O)O)c2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: BGYPBEYAVLDOEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 521.51, ALogP 7.33, HBA 5, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)N4CCC4)ccc3n2CCC(C)C)cc1
InChIKey: ZJWOQJYRYQBQGK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.54, ALogP 5.28, HBA 5, HBD 0, PSA 56.59, QED 0.5
Compound (SMILES): NCCn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIKey: ADOQKQOXWZUCTJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 334.74, ALogP 2.28, HBA 7, HBD 1, PSA 91.74, QED 0.77
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)N4CCCC(C(=O)N5CCN(CCO)CC5)C4)cc1F)(C3)C2
InChIKey: NUKRNFCMYGOKOE-QNXIOAPASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 583.75, ALogP 3.68, HBA 5, HBD 3, PSA 105.22, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N2Cc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)cc1
InChIKey: MHCNFLHZWBCTOU-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.6, ALogP 4.75, HBA 6, HBD 1, PSA 83.58, QED 0.44
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc2s1
InChIKey: KQPSQPDNBDJIIQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.59, ALogP 4.03, HBA 8, HBD 1, PSA 104.21, QED 0.43
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)c(Cl)c2)cc1F
InChIKey: UESNAHNJBJJESL-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 638.91, ALogP 7.2, HBA 6, HBD 2, PSA 113.45, QED 0.18
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(OCCN(C)C)nc4)cc3c21
InChIKey: VPKNRAKZMXPZJX-GOSISDBHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.54, ALogP 4.59, HBA 7, HBD 0, PSA 68.96, QED 0.37
Compound (SMILES): Cc1ccc(CNc2nc(NCC(C)N)nc3c2cnn3C)cc1Cl
InChIKey: FTLCUYRHXKKNOB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 3325 nM (pChEMBL 5.480000019073486)
Descriptors: MW 359.87, ALogP 2.7, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: CEZXOHRHAYAEHJ-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-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.39, ALogP 4.05, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCl)C(c3nc4ccccc4[nH]3)C2)cc1
InChIKey: VTDMXPZYBNCBTQ-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 368.82, ALogP 3.49, HBA 4, HBD 1, PSA 70.58, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1F
InChIKey: DUOLCIAVHVAETC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 288.29, ALogP 4.06, HBA 1, HBD 1, PSA 37.3, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(/N=C(\N)NC(=O)c2ccccc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: SXJNTQNHGSDPTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 615.12, ALogP 4.64, HBA 5, HBD 2, PSA 138.81, QED 0.24
Compound (SMILES): Cc1cc(OCCCCCN)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
InChIKey: RVSHCUMSBGDEFQ-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of succinate response by cAMP assay
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 446.55, ALogP 5.05, HBA 4, HBD 3, PSA 101.65, QED 0.36
Compound (SMILES): Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: NRVZLDLOJJURKQ-MGXPCBRFSA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruitment expressed in HEK293 cells co-expressing human UT assessed as beta-arrestin recruitment by BRET assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 677.85, ALogP 8.02, HBA 5, HBD 3, PSA 111.26, QED 0.1
Compound (SMILES): O=C(NCC(O)CNCC1CC1)C1c2ccccc2-c2ccccc21
InChIKey: BFBPAWVXUOAZNU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 336.44, ALogP 2.28, HBA 3, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: NGVGSJWAIMTKAY-IOTRMSRUSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 578.08, ALogP 1.86, HBA 8, HBD 5, PSA 180.36, QED 0.22
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(S(=O)(=O)c3cccc(-c4ccc5ccsc5c4)c3)C2)c1)C(=O)O
InChIKey: VKXUTHDVMPXIAN-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 535.69, ALogP 6.38, HBA 5, HBD 1, PSA 83.91, QED 0.3
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2C[C@@H](O)C2(C)C)s1
InChIKey: RBXHUDCOOILVNQ-CVEARBPZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.96, ALogP 3.76, HBA 9, HBD 2, PSA 119.35, QED 0.52
Compound (SMILES): CCCN1C(=O)CC(c2ccc(N)cc2)C1=O
InChIKey: BRIOBWMINFTUHC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 8994.98 nM (pChEMBL 5.050000190734863)
Descriptors: MW 232.28, ALogP 1.52, HBA 3, HBD 1, PSA 63.4, QED 0.63
Compound (SMILES): O=C([O-])CSc1nnc(Br)n1Cc1cccs1.[Na+]
InChIKey: YOLZEFFEYBRHAT-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) stably expressed in HEK293 cells assessed as reduction of uric acid uptake measured after 48 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 334.22, ALogP 2.33, HBA 6, HBD 1, PSA 68.01, QED 0.85
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCCCCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: UUEKSMCPYQPFQV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 33.36 nM (pChEMBL 7.480000019073486)
Descriptors: MW 655.68, ALogP 6.28, HBA 8, HBD 2, PSA 115.44, QED 0.22
Compound (SMILES): CC(Nc1cncc(-c2cnc3ccccn23)c1)c1ccc(N2CCCC2)nc1
InChIKey: XVRRLWMWIRHFPC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 384.49, ALogP 4.56, HBA 6, HBD 1, PSA 58.35, QED 0.55
Compound (SMILES): Cc1cnc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cn1
InChIKey: OKCYRFPVWRGQBV-CPSFFCFKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 2.01, HBA 7, HBD 2, PSA 92.16, QED 0.71
Compound (SMILES): CC(C)(C)NCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: QWAYAAPZBGNNCT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.47, ALogP 2.16, HBA 7, HBD 2, PSA 92.8, QED 0.53
Compound (SMILES): O=C1NC(NCC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MXEZQEFCKXVMFN-FXBPXSCXSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.53, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3cccc4ccccc34)cc2)c1
InChIKey: FSVADAMYVYABPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 557.9 nM (pChEMBL 6.25)
Descriptors: MW 359.45, ALogP 4.82, HBA 2, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FVEBKPSSUFBGNY-URCQYYKSSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1818.05
Compound (SMILES): N=C(N)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: JZHTYFBUSOTCSK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.26, ALogP 2.05, HBA 5, HBD 3, PSA 108.15, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@@H](F)C[C@@H]4C)cc3n2)c(C)c1
InChIKey: ZOAWOBXDZKVCTI-YOEHRIQHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 457.53, ALogP 3.16, HBA 6, HBD 2, PSA 104.29, QED 0.61
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCCCc3ccccc3)c2)SC1=S
InChIKey: SJCRETCUIDDALK-CYVLTUHYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS using L-idose as substrate by NADPH oxidation based absorbance analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.55, ALogP 4.37, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): c1cc2c(NC3CCC3)c(-c3cn[nH]c3)cnc2[nH]1
InChIKey: DNEOQIBBBWKTRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 6471 nM (pChEMBL 5.190000057220459)
Descriptors: MW 253.31, ALogP 2.92, HBA 3, HBD 3, PSA 69.39, QED 0.67
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(OC(F)F)cc2)n1
InChIKey: PQOGJESGKNBNIP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 451.41, ALogP 5.28, HBA 6, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1CC[C@H](C)C1
InChIKey: YVZAOMPTMZSWIQ-AWEZNQCLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced TNF level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.47, ALogP 1.89, HBA 8, HBD 1, PSA 97.42, QED 0.71
Compound (SMILES): C[n+]1cncc(Br)c1
InChIKey: KFAKEMDBMUVYCL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 174.02, ALogP 0.67, HBA 1, HBD 0, PSA 16.77, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: DAVVODNKYJQZJQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 4.13, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): O=c1[nH]cnc2ccc(N3CCCC3)c(Cl)c12
InChIKey: TURJPIXGSBGLFB-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 249.7, ALogP 2.18, HBA 3, HBD 1, PSA 48.99, QED 0.84
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CNC3CC3)CC4)nc2N1C1CCCC1
InChIKey: OSBPICGFSLCYPI-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 519.65, ALogP 3.37, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc([C@@H](C)O)ncc2OC)s1
InChIKey: NINROQTUDGGLRP-SNVBAGLBSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.45, ALogP 2.63, HBA 9, HBD 2, PSA 119.35, QED 0.65
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)c(O)c1
InChIKey: IPNGAWAXRSPHQT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.44, ALogP 3.16, HBA 9, HBD 2, PSA 124.28, QED 0.34
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc4ccccc4c(=O)n3-c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1
InChIKey: QLWJAWUGKVXLMH-DHUJRADRSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4.3 monomeric capsid protein assessed as dissociation constant by SPR analysis
Measurement: Kd = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 807.9, ALogP 2.67, HBA 11, HBD 2, PSA 177.24, QED 0.19
Compound (SMILES): COc1cc(C)ccc1Oc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: UDNZVQUEORVNDJ-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at Gal4-tagged mouse ERR-gamma LBD transfected in HEK293T cells co-expressing FR-luc assessed as inhibition of transcriptional activity incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 489.58, ALogP 7.21, HBA 5, HBD 1, PSA 65.38, QED 0.26
Compound (SMILES): COc1cc(C(=O)Nc2nnc(OC)s2)c(-c2cc(Cl)ncc2OC)cn1
InChIKey: YAWKPBKUGKKAGN-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 407.84, ALogP 2.93, HBA 9, HBD 1, PSA 108.35, QED 0.62
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2cccc(N(C)C)c2)cc1
InChIKey: XCAWBJXIURPGLM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 9381 nM (pChEMBL 5.03000020980835)
Descriptors: MW 307.39, ALogP 4, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: GQHMLIZFPOPOFO-MUUNZHRXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 574.69, ALogP 5.58, HBA 8, HBD 3, PSA 106.76, QED 0.2
Compound (SMILES): Cn1cc(-c2cccnc2NCc2ccc(F)cc2O)nn1
InChIKey: XGRSGGJSYVXALX-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 299.31, ALogP 2.33, HBA 6, HBD 2, PSA 75.86, QED 0.77
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(COC(C)C)cc2)cc1.Cl
InChIKey: NOUUFXSLQRWUHS-WBVXQKECSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 487.64, ALogP 5.17, HBA 5, HBD 1, PSA 77.68, QED 0.4
Compound (SMILES): CCN1CCC[C@@H](Nc2nc3nc(-c4c(C)cc(Cl)cc4O)ccc3o2)C1
InChIKey: KFARYYOHBACYLM-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in pyroptosis preincubated for 3 hrs followed by nigericin addition and measured after 1 hr by resazurin dye based microplate reader analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 386.88, ALogP 4.45, HBA 6, HBD 2, PSA 74.42, QED 0.69
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3cccc(F)c3)c2n1
InChIKey: XOPUJLYMSUURPV-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.36, ALogP 3.48, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): Nc1ncc(-c2cn(C34CC(N5CCOCC5)(C3)C4)c(C3CC3)n2)cc1C(F)(F)F
InChIKey: YAYNYEURQAEQDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Biological Activity Assay: The DLK dissociation constants (Kd) have been determined in the KINOMEscan KdELECT Service at DiscoveRx. A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).
Measurement: Kd = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 419.45, ALogP 3.39, HBA 6, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): O=C(O)c1cccc(Cn2c(-c3ccccc3)n[nH]c2=S)c1
InChIKey: HAQHGBQWHZKNEL-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.37, ALogP 3.35, HBA 4, HBD 2, PSA 70.91, QED 0.72
Compound (SMILES): Clc1cccc2sc(CCCN3CCN(c4ccccn4)CC3)nc12
InChIKey: QVHPJLAUHGFQOY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 372.93, ALogP 4.1, HBA 5, HBD 0, PSA 32.26, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)NS(=O)(=O)c3ccccc3Cl)C2)nc1
InChIKey: XFOOXOCSAXINFV-LLVKDONJSA-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: Ki = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 459.94, ALogP 0.65, HBA 7, HBD 3, PSA 151.56, QED 0.59
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4cc[n+](C)cc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: ZNXQUJVROAIFKE-UHFFFAOYSA-O
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 492.36, ALogP 4.59, HBA 5, HBD 3, PSA 108.19, QED 0.34
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCN1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
InChIKey: OKISKGIPUPRZPL-SFCXHYMASA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in live HEK293 cells incubated for 30 mins by NanoBRET target engagement assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 809.44, ALogP 6.51, HBA 10, HBD 2, PSA 141.89, QED 0.12
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: TXEJCVXFRXPLLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 823.86, ALogP 5.09, HBA 13, HBD 4, PSA 209.43, QED 0.08
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1c[nH]nn1)c1nnc(C)n1-2
InChIKey: CAFIQDSDKILBAO-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.99, ALogP 3.62, HBA 8, HBD 2, PSA 113.74, QED 0.45
Compound (SMILES): C#CCN(CCc1ccc(OC)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: XCTKZCLZAQHMIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 4.96, HBA 4, HBD 0, PSA 30.93, QED 0.41
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: VAXOTKGRKVHQLH-FJHUEDONSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1782.19
Compound (SMILES): O=C(CCc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1ccccc1
InChIKey: ZIIXXHWARZWQFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.45, ALogP 3, HBA 6, HBD 1, PSA 89.77, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: YPUCAZHSRRSSNO-IPQCOPQQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 6777 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1769.21
Compound (SMILES): CC(C)c1ccc2c(=O)n(CC(=O)Nc3ccc(F)cn3)c3c(C4CC4)cnn3c2n1
InChIKey: HNJFPTYOHFDLOH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor transfected in CHO cells assessed as inhibition of alpha,beta-methylene ATP induced intracellular calcium level preincubated for 10 mins followed by alpha,beta-methylene ATP addition and measured immediately by bioluminescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.45, ALogP 3.22, HBA 7, HBD 1, PSA 94.18, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)N(CCCNC(=O)COCCOCCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: ALBJVSNLPRKJDX-VCZQVZGSSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 984.6, ALogP 7.2, HBA 13, HBD 2, PSA 184.57, QED 0.06