lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: NMMQJLYMIJYIAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 566.03, ALogP 6.73, HBA 7, HBD 2, PSA 97.84, QED 0.21
Compound (SMILES): Cc1cc(N2CCc3sc(Br)cc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: FONLKDOANLSAGT-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at Kv7.2/Kv7.3 (unknown origin) expressed in human HEK293 cells by whole cell patch clamp assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 435.43, ALogP 6.06, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2Cc3c(Cl)cccc3C2=O)C2(CCCC2)C1
InChIKey: VWDYBHSRMISUJO-PIIWDFAUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 487.08, ALogP 5.43, HBA 3, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(N(CC)CC)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: XSQQJCUZTJQSQL-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 582.67, ALogP 4.25, HBA 10, HBD 2, PSA 140.73, QED 0.29
Compound (SMILES): COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: YREPTYNUQVYXCF-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli assessed as reduction in KRAS G12C mutant activation preincubated for 10 mins with KRAS followed by SOS1 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 359.43, ALogP 4.97, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): OCCN1CCN(c2cccc3c2ccn3Cc2ccc(F)cc2)CC1
InChIKey: WHJLPNXDKITNPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 353.44, ALogP 2.94, HBA 4, HBD 1, PSA 31.64, QED 0.77
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnc(C(C)(C)O)s5)cc4n3)cc2)CC1
InChIKey: NYBCPJMZJNVTJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.62, ALogP 5.53, HBA 7, HBD 2, PSA 74.17, QED 0.41
Compound (SMILES): O=C(CCN1Cc2ccccc2C1)c1ccc(O)c(O)c1
InChIKey: XZZPLBIGBZPRLF-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 283.33, ALogP 2.69, HBA 4, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): O=C(O)[C@H]1C[C@@H]1c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: CRLZRGXSDBAEFD-GJZGRUSLSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at full length human RXR alpha expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.33, ALogP 6.23, HBA 3, HBD 1, PSA 63.33, QED 0.49
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cncc(C(=O)N(C)C)c2)s1
InChIKey: QJMYCXIJOJSSOP-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.45, ALogP 2.27, HBA 8, HBD 1, PSA 110.2, QED 0.7
Compound (SMILES): O=S(=O)(Oc1ccc(Br)cc1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: JRCXSHGXMOMICT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 565.45, ALogP 5.2, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): O=C(O)CCc1nc2ccccc2c(=O)n1CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FNIKQXYIZAGDHJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 409.49, ALogP 2.5, HBA 5, HBD 2, PSA 101.29, QED 0.76
Compound (SMILES): CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1ccc(Cl)s1
InChIKey: SRIRUOTUARWLRH-UODIDJSMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 644.19, ALogP 6.67, HBA 8, HBD 1, PSA 111.6, QED 0.19
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CCCC(=O)O
InChIKey: LFTLBIABLIVZFE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.46, ALogP 1.38, HBA 9, HBD 2, PSA 127.28, QED 0.47
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1F
InChIKey: HDTMALFVQGEXAL-LKUPVBHCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 534.63, ALogP 2.87, HBA 6, HBD 3, PSA 111.63, QED 0.51
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(C(=O)N4CCc5cc(OC)ccc5C4)c4ccccc43)C2)C1
InChIKey: XTVRBYOCGWWBKO-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.55, ALogP 3.59, HBA 5, HBD 0, PSA 67.67, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ccccc3C(F)(F)F)c(C(F)F)nc12
InChIKey: NBXKVSFKVVIWKT-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 573.31, ALogP 6.37, HBA 6, HBD 2, PSA 97.11, QED 0.21
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(O)cc1)C(=O)O
InChIKey: PLQAQZFXMJBHDP-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 > 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 483.41, ALogP 2.6, HBA 9, HBD 4, PSA 174.84, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)C(F)(F)C(F)(F)F)cc1
InChIKey: ATJMREDCOHIEFK-PWRGDLIESA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 548.44, ALogP -0.59, HBA 8, HBD 6, PSA 182.49, QED 0.22
Compound (SMILES): CN1C2CCCC1C(c1cncc(-c3cccnc3[18F])c1)C2
InChIKey: TUIBLGZTRFZLQY-AWDFDDCISA-N
Target: Neuronal acetylcholine receptor; alpha6/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Binding affinity to nACh alpha6beta2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 297.38, ALogP 3.62, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: WVZNIWFDMKZXOX-VLEAKVRGSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.34, ALogP -1.14, HBA 6, HBD 3, PSA 113.09, QED 0.55
Compound (SMILES): CCc1cc(OC)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIKey: GKMOABIBMOIMEJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 560.58, ALogP 5.67, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): CN(C)CCCNc1nc(NCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1
InChIKey: ZQESDCZQQXAWMA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM58 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG06
Assay: Displacement of Ac-DKSDLKAELERKK-C(BODIPY-FL-M)-RLAQIREEKKRKEE-NH2 peptide probe from TRIM58 (279 to 466 residue) (unknown origin) preincubated for 30 mins followed by probe addition by fluorescence polarization method
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.59, ALogP 4.07, HBA 6, HBD 3, PSA 65.11, QED 0.46
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3Cl)CC2)cc1
InChIKey: WBSBLASSZZLXOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.04, ALogP 4.27, HBA 8, HBD 2, PSA 102.93, QED 0.45
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nnc(CCCNc2nonc2/C(=N\O)Nc2ccc(F)c(Br)c2)s1
InChIKey: UEYJCFRMVBBVMR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-Tryptophan as substrate incubated for 24 hrs by microplate reader analysis
Measurement: EC50 = 45640 nM (pChEMBL 4.340000152587891)
Descriptors: MW 591.42, ALogP 4, HBA 11, HBD 5, PSA 170.68, QED 0.06
Compound (SMILES): CC(NCC1CCCCC1)c1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: VETDULSHPXJUCF-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 458.57, ALogP 3.5, HBA 7, HBD 2, PSA 92.8, QED 0.44
Compound (SMILES): Cc1cc(Oc2ccc(F)c(C(=O)NCc3ccc(F)cc3)n2)cc(C(=O)NCc2ccc(Br)s2)c1
InChIKey: HVCSDOKBLXIGNI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.43, ALogP 6.14, HBA 5, HBD 2, PSA 80.32, QED 0.27
Compound (SMILES): CON(C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: VGOWRMCVCDHGIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 157.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.52, ALogP 4.95, HBA 4, HBD 1, PSA 57.8, QED 0.54
Compound (SMILES): CC(C)Oc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: KPXHCAKGRVHLDT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 594.59, ALogP 4.47, HBA 7, HBD 1, PSA 109.66, QED 0.34
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(C#Cc3ccccc3)cc(/C=C/C(=O)O)c2)cc1
InChIKey: ZBSUEECUCNUDDA-BUHFOSPRSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.46, ALogP 4.42, HBA 2, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2c3c(c(NC(=O)NS(=O)(=O)c4cc(C(C)(C)O)co4)c4c2CCC4)CCC3)CC1
InChIKey: DFZJGQLYKLWSJR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 585.72, ALogP 5.02, HBA 7, HBD 3, PSA 138.18, QED 0.45
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1CC[C@@H](F)C1
InChIKey: SUPWPVNBGHINQM-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 1.6, HBA 8, HBD 1, PSA 97.42, QED 0.7
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21
InChIKey: HSPRROCEUHGCCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 524.97, ALogP 4.84, HBA 10, HBD 1, PSA 118.79, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1ccccc1F
InChIKey: SYIPTJDDUMEOCK-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 23710 nM (pChEMBL 4.619999885559082)
Descriptors: MW 376.21, ALogP 6.18, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): O=C1CC2(CN(CCCc3ccccc3F)C2)CN1c1ccccc1
InChIKey: HFHXREXKEYVUHS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 338.43, ALogP 3.5, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)(O)[C@H](F)CNC1=C(Cl)C(=O)c2ccc(Cl)nc2C1=O
InChIKey: SVKJKHAFGGSNKI-SSDOTTSWSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.17, ALogP 2.26, HBA 5, HBD 2, PSA 79.29, QED 0.82
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)N(Cc1ccccc1)/C(=C/C(C)=O)S2
InChIKey: XNGGSBQUPQTKHN-BKUYFWCQSA-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 every min for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.51, ALogP 5.12, HBA 5, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): O=C(Oc1cccc2cc[nH]c12)N1CCOCC1
InChIKey: MUIQWCOSDTUPKY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 246.27, ALogP 2, HBA 3, HBD 1, PSA 54.56, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(C(=O)NCc2ccc(C(=O)O)cc2)c1
InChIKey: RHXQWLKINIYVQK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 476.32, ALogP 4.52, HBA 4, HBD 4, PSA 120.52, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(/N=C\c3ccc(Cl)cc3)n12
InChIKey: HMLWQEIWZCABJP-NVMNQCDNSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 326.81, ALogP 4.66, HBA 5, HBD 0, PSA 42.55, QED 0.5
Compound (SMILES): C[C@H](C(=O)Nc1cc(F)c2c(c1)CC(CNCCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2)N(C)C
InChIKey: KYOIGEZIXURVNO-KSTDHSDQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 541.58, ALogP 1.56, HBA 9, HBD 3, PSA 138.02, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc([S+]([O-])CC(=O)O)s2)c1
InChIKey: ZRRGGKFJKGFSMS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 755.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 400.52, ALogP 4.8, HBA 4, HBD 1, PSA 69.59, QED 0.58
Compound (SMILES): CC1CC(=O)c2c3c(n(C(C)C)c2C1=O)-c1ccccc1C3=O
InChIKey: AIJJYTXSVJFNGP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin)
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.35, ALogP 3.69, HBA 4, HBD 0, PSA 56.14, QED 0.69
Compound (SMILES): CC(CN(C(=O)c1ccco1)c1ccccn1)N1CCC(c2ccccc2)CC1
InChIKey: ZENAEWWRNWGASY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 134.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 389.5, ALogP 4.59, HBA 4, HBD 0, PSA 49.58, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: XWMJNVUDKLLXAI-YDHLFZDLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.51, ALogP 1, HBA 5, HBD 4, PSA 130.39, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc3c(C)cc(=O)n(C)c3c2)c(OC)n1
InChIKey: NFFBUIFLOKMWKQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to human partial length BRD7 bromodomain (125 to 254 residues) expressed in mammalian expression system by BROMOscan KdELECT analysis
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 310.35, ALogP 2.93, HBA 5, HBD 0, PSA 53.35, QED 0.75
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCCCC)c3CN1CC2
InChIKey: SJWXAQHBAPRXPD-QHCPKHFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 518.49, ALogP 6.65, HBA 5, HBD 2, PSA 62.16, QED 0.34
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1cc(Cl)ccc1C
InChIKey: ZJPVBCZDLWQLPE-QGZVFWFLSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 464.03, ALogP 4.22, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCN(Cc3ccc(C(=O)NC4CCCC4)cc3)CC2)s1
InChIKey: AXUKQXFUXGIUHY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 504.66, ALogP 3.71, HBA 7, HBD 2, PSA 90.46, QED 0.49
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCNC(=O)c2n[nH]c3ccccc23)CC1
InChIKey: UXWALGMIUORAAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 9.86 nM (pChEMBL 8.010000228881836)
Descriptors: MW 421.55, ALogP 3.29, HBA 5, HBD 2, PSA 73.49, QED 0.52
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3nccn3n2)CC1
InChIKey: JQEHPCNPNPZRJB-SAABIXHNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 455.59, ALogP 2.94, HBA 8, HBD 3, PSA 117.65, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(Cl)cc3)c2)cc1
InChIKey: KOZKMOHLBPQUOB-IZZDOVSWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.88, ALogP 5.34, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CNC(=O)[C@H](CNC(=O)c1cccc(COc2ccccc2C(N)=O)c1)NC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3
InChIKey: MZGWWVYUSYCCAG-VWLOTQADSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 626.67, ALogP 2.31, HBA 8, HBD 4, PSA 179.06, QED 0.17
Compound (SMILES): CC(C)C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc2cnn(CCN(C)C)c12
InChIKey: QSEABPDFUBQTMR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 496.62, ALogP 4.88, HBA 8, HBD 2, PSA 92.9, QED 0.32
Compound (SMILES): CC1(C)C2CCC1(C)[C@H](NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2
InChIKey: SBYPANVVFZBWDF-OEGXJBBASA-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 380.52, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): Cc1scnc1COc1cc(Cl)cc(-n2cc(-c3ccc[nH]c3=O)c(=O)n(-c3cccnc3)c2=O)c1
InChIKey: LRCFXBHLSLTBFR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.97, ALogP 3.74, HBA 9, HBD 1, PSA 111.87, QED 0.37
Compound (SMILES): O=c1ccoc(/C=C/c2ccc(O)c(O)c2)c1O
InChIKey: WOJSQDBFVVBUQC-DUXPYHPUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation
Measurement: IC50 = 11150 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.22, ALogP 1.93, HBA 5, HBD 3, PSA 90.9, QED 0.7
Compound (SMILES): COc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2cnc[nH]2)cc1
InChIKey: POSUYJQYEVNQND-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 413.56, ALogP 4.68, HBA 4, HBD 1, PSA 67.45, QED 0.68
Compound (SMILES): CC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: SQLZBMRCYZHGQH-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.47, ALogP 3.51, HBA 7, HBD 1, PSA 78.43, QED 0.77
Compound (SMILES): CNC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2)c1
InChIKey: QNDLYLICQSVAIR-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.58, ALogP 4.22, HBA 6, HBD 3, PSA 117.26, QED 0.36
Compound (SMILES): Cc1ccc(OCc2ccc(CC(=O)O)cc2)c2c1CCC2
InChIKey: ZHTYUTCJRPYMEH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 296.37, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C)nn2-c1ccccc1
InChIKey: SIDNGQSRMLNLKK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.61, HBA 6, HBD 0, PSA 68.84, QED 0.52
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnc(N(C)C)nc2)s1
InChIKey: UYGVORXINPMEMV-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.43, ALogP 2.03, HBA 9, HBD 1, PSA 106.02, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1OCCc1cn(C(c2ccccc2)c2ccccc2)c2ccc(-c3ccccc3)cc12
InChIKey: DHQVWMIVJUGUGS-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin)
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 523.63, ALogP 8.27, HBA 3, HBD 1, PSA 51.46, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N(C)c2cnc3ccc(-c4ccc(OCCCN(C)C)nc4)cc3n2)cc1
InChIKey: WHLJOAJLZKPQPA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.58, ALogP 4.7, HBA 7, HBD 1, PSA 92.71, QED 0.34
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)ncn2)CC1
InChIKey: KTVGOUNYHUWVGD-HAQNSBGRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 1.35, HBA 6, HBD 1, PSA 81.93, QED 0.92
Compound (SMILES): O=C(CCCCCN1C(=O)CC(c2ccccc2Cl)S(=O)(=O)c2ccccc21)NO
InChIKey: BVRUEDKNFFSVFU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide as the substrate containing residues 379-382 of p53 pre-incubated for 15 mins followed by substrate addition incubated for 30 mins by multimode plate reader
Measurement: IC50 = 269.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 450.94, ALogP 3.66, HBA 5, HBD 2, PSA 103.78, QED 0.38
Compound (SMILES): COc1cccc(C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)c1
InChIKey: BGORVUIJDMJRES-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.79, ALogP 4.63, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC(=O)c1ccccc1
InChIKey: JLCHATUHLDKAKN-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 619.53, ALogP 5.29, HBA 4, HBD 2, PSA 129.58, QED 0.23
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIKey: LADPSTFCQGZBMH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 467.56, ALogP 4.92, HBA 3, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@](C)(O)CC2)s1
InChIKey: ZPEISNJBSSRHKN-MRAWUWRDSA-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 489.99, ALogP 4.29, HBA 9, HBD 2, PSA 119.35, QED 0.49
Compound (SMILES): O=C(Nc1cccc2ncn(C(c3ccccc3)c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: BXYDGYDPIBIQNF-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 516.38, ALogP 6.3, HBA 5, HBD 2, PSA 84.22, QED 0.29
Compound (SMILES): Fc1cccc(CSc2nc(NC3CC3)c3nn[nH]c3n2)c1F
InChIKey: RMYXYWSBLKVGAQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 334.36, ALogP 2.89, HBA 6, HBD 2, PSA 79.38, QED 0.55
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: XQCIPGHVPFHVFM-ZDLGFXPLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.36, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): COCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: UTEVYCWILQXNGG-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 512.93, ALogP 3.5, HBA 7, HBD 2, PSA 136.44, QED 0.45
Compound (SMILES): C=CC[C@@]1(O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21
InChIKey: XJWFFVBLSQIPEE-ZKALYJGSSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 448.64, ALogP 4.4, HBA 4, HBD 4, PSA 97.99, QED 0.45
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CCc1ccc(Cl)c(Cl)c1
InChIKey: ZOEBAQBSIASRNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 444.28, ALogP 3.14, HBA 6, HBD 3, PSA 126.89, QED 0.44
Compound (SMILES): CC1=C(CO)C[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
InChIKey: SGTFNLMVIRZWTA-LFCBYZEKSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 502.6, ALogP 1.73, HBA 8, HBD 4, PSA 136.82, QED 0.34
Compound (SMILES): O=C(CCN1CC2C=CC(c3ccncc3)=CC2C1)c1ccc2c(c1)OCCO2
InChIKey: DCCIPVHEJJSYEV-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.47, ALogP 3.63, HBA 5, HBD 0, PSA 51.66, QED 0.73
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC3CC3)c(OC)c2)cn1
InChIKey: ZMAJVXKEVISHMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 431.5, ALogP 3.82, HBA 7, HBD 1, PSA 83.2, QED 0.48
Compound (SMILES): Cc1ccccc1-c1nn(C2CCCC2)c2cc(COc3ccc(C(C)CC(=O)O)cc3)ccc12
InChIKey: GPZGANBDMIANAZ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 468.6, ALogP 7.28, HBA 4, HBD 1, PSA 64.35, QED 0.29
Compound (SMILES): COC[C@H](C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: QLSJFVSWCVEOMO-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.51, ALogP 3.19, HBA 9, HBD 3, PSA 137.69, QED 0.36
Compound (SMILES): Oc1cc(O)cc(/C=C/c2cc(-c3cccc(O)c3)ccc2O)c1
InChIKey: YZMSGTAAJTUBNJ-SNAWJCMRSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 320.34, ALogP 4.35, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1C(C)=O)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: DDQJAXGJMXUMJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 659.65, ALogP 7.69, HBA 10, HBD 1, PSA 117.98, QED 0.09
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCn2cc(CCN3CCN(S(=O)(=O)c4ccc(NC(=O)NCc5cccnc5)cc4)CC3)nn2)C(C)(C)C)cc1
InChIKey: WGKKCFYLKUUWSZ-YUNFSWSQSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1175.45
Compound (SMILES): CC[C@@H](CN)Nc1nc(NCc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIKey: MYRCQNVTKBOQFB-ZDUSSCGKSA-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 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 373.89, ALogP 3.09, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): CN(C)[C@H](CNC(=O)N[C@@H](c1ccccc1)C1CC1)Cc1ccc(O)cc1
InChIKey: XXEHPANALJTLPJ-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 367.49, ALogP 3.32, HBA 3, HBD 3, PSA 64.6, QED 0.67
Compound (SMILES): O=c1[nH]c(C2CCCCC2)nc2cc(O)c(O)c(O)c12
InChIKey: DYFNBXYDHVULGM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 276.29, ALogP 2.09, HBA 5, HBD 4, PSA 106.44, QED 0.6
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc1
InChIKey: XGOBGPYJWSSCDX-WOJGMQOQSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 437.91, ALogP 5.06, HBA 6, HBD 0, PSA 71.86, QED 0.42
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-c2cccnc2)nn1
InChIKey: VWJGOEVFTFHDCR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 32720 nM (pChEMBL 4.489999771118164)
Descriptors: MW 356.29, ALogP 2.77, HBA 5, HBD 2, PSA 105.07, QED 0.74
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4ccc(Cl)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PGPWMTULRWEPGC-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.94, ALogP 1.05, HBA 10, HBD 4, PSA 153.34, QED 0.31
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1OCC1CCCC1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: FTMKHQSFEYDDCO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 504.51, ALogP 4.3, HBA 6, HBD 3, PSA 105.48, QED 0.42
Compound (SMILES): CCCN(CCCc1cccc(F)c1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: PVWOHBJJSZMHOP-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 421.56, ALogP 6.26, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): COc1ccccc1[C@@H]1C[C@H]1NCCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: CRDDYQHSKSCCPP-LOSJGSFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.58, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.54