lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1)C(=O)O
InChIKey: SWGLMUBDVHFJTH-IABCPXIESA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 3410.88
Compound (SMILES): CC(C)Cc1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: HVERIWOPBLJMDS-RYUDHWBXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 273.38, ALogP 2.22, HBA 5, HBD 2, PSA 68.24, QED 0.9
Compound (SMILES): Cc1cnc2[nH]ccc2c1-c1cn(C)nc1-c1ccc(F)cn1
InChIKey: SBFCAMAXTATWFN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 307.33, ALogP 3.47, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): COc1ccccc1C1CCN([C@@H]2COC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: AGPIMRBIVXLFCQ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human muscarinic M1 receptor expressed in HEK293 cells incubated for 3 mins by Calcium flux assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 386.49, ALogP 1.89, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(NCCNCCCF)c2)N1CC1(F)COC1
InChIKey: XHENSOMXPCUMFT-NIYFSFCBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.59, ALogP 4.6, HBA 4, HBD 3, PSA 52.32, QED 0.38
Compound (SMILES): CCC(=O)N[C@H]1CC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZLDZQAMPUPORQT-JOGMTIBBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human Y1R expressed in SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1192.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](N)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: RIZKMZAUDAKJNN-QMGAXBRISA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 3367.85
Compound (SMILES): CC(C)Oc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: WPCUBQYTMMBMSU-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.51, ALogP 3.26, HBA 7, HBD 1, PSA 92.59, QED 0.55
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3ccc(C(F)(F)F)cc3)nc2c1F
InChIKey: ZUNJSUHMSKMNBF-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 558.52, ALogP 4.69, HBA 8, HBD 2, PSA 96.78, QED 0.28
Compound (SMILES): N[C@H](CO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIKey: VPYZGXYQYYTKOV-NSHDSACASA-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 364.77, ALogP 1.64, HBA 8, HBD 2, PSA 111.97, QED 0.68
Compound (SMILES): CCCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C4CC4)s3)nn2)c1
InChIKey: PFZJLWPDCHDXGN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 522.68, ALogP 4.99, HBA 8, HBD 2, PSA 118.99, QED 0.27
Compound (SMILES): CC(=O)Nc1cc2c(-c3cccc(S(=O)(=O)N(C)C)c3)c[nH]c2cn1
InChIKey: DTMIBBOCLJONAM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal His-tagged TYK2 JH2 domain (577 to 870 residues) expressed in Sf9 cells using N-(2-(2-(2-((3-(5-acetamido-3-(3-(N,N-dimethylsulfamoyl)phenyl)-1H-pyrrolo[2,3-c]pyridin-1-yl)propyl)amino)-2-oxoethoxy)ethoxy)ethyl)-2',7'-difluoro-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide trifluoroacetate as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.42, ALogP 2.44, HBA 4, HBD 2, PSA 95.16, QED 0.75
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCN(C)CC4)C3)n2)sn1
InChIKey: VGBYAYCYPVFDTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.54, ALogP 2.01, HBA 9, HBD 1, PSA 84.21, QED 0.82
Compound (SMILES): Nc1cccc(C2CCC(=O)NC2=O)c1
InChIKey: WASRWSKUJBTVIY-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 204.23, ALogP 0.79, HBA 3, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3cccc(C#N)c3)cc21
InChIKey: CZQIAMMSXJOJRP-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 424.57, ALogP 3.77, HBA 4, HBD 1, PSA 78.13, QED 0.6
Compound (SMILES): O=c1cc(OCCCNC2CCN(Cc3ccccc3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: XDBAVOMSRFQENP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 469.59, ALogP 4.88, HBA 6, HBD 1, PSA 67.6, QED 0.28
Compound (SMILES): N#Cc1ccc2c(c1)CC[C@@H]2Nc1ccc2[nH]nc(-c3ccoc3)c2c1
InChIKey: ZFQMYMSXKAFCRD-IBGZPJMESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.39, ALogP 4.79, HBA 4, HBD 2, PSA 77.64, QED 0.56
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC2)s1
InChIKey: SSNLLWZSKKJCLG-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 417.88, ALogP 3.76, HBA 8, HBD 1, PSA 99.12, QED 0.61
Compound (SMILES): Cc1c(/C=C/n2nnnc2C(C)NCCCO)cccc1-c1ccc2c(c1)OCCO2
InChIKey: NXLOECURXVFYFX-PKNBQFBNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PD-1/PD-L1 interaction measured after 1 hr by HTRF assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 421.5, ALogP 3.08, HBA 8, HBD 2, PSA 94.32, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CCC(F)(F)F
InChIKey: VGRXYFIQJDNGIC-VGMNWLOBSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.29, ALogP 0.18, HBA 5, HBD 2, PSA 92.86, QED 0.71
Compound (SMILES): O=C(c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1)N1CC2CCCCC2C1
InChIKey: WNYUNMXHVFBERE-AUDFTCOISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 57.98 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.51, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C(NCc1ccc2sccc2c1)[C@H]1CCCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C1
InChIKey: RPVUYLFRBVBINJ-IBGZPJMESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 536.58, ALogP 5.58, HBA 7, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): COc1cc(/C=C2\CCCn3c2nc2c(cnn2C)c3=O)cc(OC)c1OC
InChIKey: FOABHXILHLTKEY-MDWZMJQESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 expressed in Sf21 insect cells incubated for 60 mins by ELISA
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 382.42, ALogP 2.49, HBA 8, HBD 0, PSA 80.4, QED 0.69
Compound (SMILES): Cc1cc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)ccc1NC(=O)CN1CCC1
InChIKey: LNCDWMAESXCRDI-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 495.59, ALogP 4.5, HBA 8, HBD 3, PSA 104.3, QED 0.36
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: KSJLGIUPLQMQOI-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity against mouse MC1R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 814.68, ALogP 0.8, HBA 7, HBD 9, PSA 258.69, QED 0.04
Compound (SMILES): Fc1ccc(Oc2ccc(NCc3ccc(OCCCN4CCCC4)cc3)cc2)cc1
InChIKey: QLJSVSMVWSISHG-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 420.53, ALogP 6.09, HBA 4, HBD 1, PSA 33.73, QED 0.4
Compound (SMILES): Cc1ccc(CNC[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: ZIWXMTLLUDXGNQ-LJQANCHMSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 344.46, ALogP 4.25, HBA 3, HBD 2, PSA 37.19, QED 0.55
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(F)c1
InChIKey: LVQQAXADCOEAFY-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 695.75, ALogP 7.06, HBA 10, HBD 1, PSA 107.81, QED 0.16
Compound (SMILES): S=C(Nc1ccccn1)c1ccc2ccccc2n1
InChIKey: PPNJVMBOIQMXAY-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) using pim-FG-PABA-AMC as substrate by fluoroscence based assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.34, ALogP 3.42, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(CCOC)c3cncc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: IEGZWQRDJJEVAZ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 527.61, ALogP 2.56, HBA 10, HBD 2, PSA 158.18, QED 0.36
Compound (SMILES): CCCCCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CCCC)s3)nn2)c1
InChIKey: GXEIATRDAMLXNH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 566.77, ALogP 6.55, HBA 8, HBD 2, PSA 118.99, QED 0.16
Compound (SMILES): Cn1ccc2cc(-c3cnc(NCc4ccco4)n4cnnc34)ccc21
InChIKey: NQWNPULCFPIMDR-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 11.21 nM (pChEMBL 7.949999809265137)
Descriptors: MW 344.38, ALogP 3.49, HBA 7, HBD 1, PSA 73.18, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: CBJWJGUPMFOQCV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 311.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 469.66, ALogP 4.52, HBA 6, HBD 4, PSA 124.67, QED 0.19
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C5CCOCC5)c4)ccc32)cc1OC
InChIKey: SGMHSWUFNYQVBA-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 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 475.55, ALogP 4.01, HBA 8, HBD 1, PSA 92.43, QED 0.43
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COCC)o3)[C@H]2SC1
InChIKey: CLCCDNWJRLWWGN-MLGOLLRUSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.41, ALogP 1.35, HBA 6, HBD 2, PSA 109.08, QED 0.69
Compound (SMILES): Cn1cc(-c2ccnc(Nc3cccc(OCCOCCn4ccnc4[N+](=O)[O-])c3)n2)c2ccccc21
InChIKey: OHRFNHOGRSQOFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 499.53, ALogP 4.58, HBA 10, HBD 1, PSA 122.16, QED 0.16
Compound (SMILES): CC(=O)Nc1ccccc1NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NJFBWEIBRXUTNK-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 492.5, ALogP 0.63, HBA 11, HBD 5, PSA 182.44, QED 0.27
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccccc4)CC3)c3ccccc23)cc1
InChIKey: QACIKAGZYYIWDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 85.05 nM (pChEMBL 7.070000171661377)
Descriptors: MW 469.61, ALogP 4.75, HBA 5, HBD 1, PSA 53.52, QED 0.42
Compound (SMILES): O=C(O)C1CCc2ccc(-c3cccc(Cl)c3OCC3CCCCC3)cc21
InChIKey: CFIMSZIJLAWANP-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 384.9, ALogP 6.08, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C(c1ccc(O)c(Cl)c1)n1ccc2cccnc21
InChIKey: QNMYWOQEFZKEHV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.69, ALogP 3.08, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-c3cc(OC)cc(OC)c3)cc2)c1
InChIKey: MCOVIINYSXENDT-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 5.06, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): c1ccc2c(NN3CCCCC3)c3ccccc3nc2c1
InChIKey: ZMNVMESJFCJCCS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 277.37, ALogP 4.2, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCCC(=O)OCc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: VUZYRHGDMCIJGZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 629.74, ALogP 5.23, HBA 10, HBD 1, PSA 137.49, QED 0.12
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Oc2ccccc21
InChIKey: OFGMOGYMLLPYAC-AUWJEWJLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCSC(=S)N2CCCC2)c1
InChIKey: NFKGOOFQVFDLFN-MDZDMXLPSA-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 reagent based Ellman's method
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 422.57, ALogP 3.63, HBA 6, HBD 1, PSA 67.87, QED 0.28
Compound (SMILES): CCN1CCC(CN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2)c2ccc([As]3SCCS3)cc2)CC1
InChIKey: KGPGKUQNWNDQJP-RUZDIDTESA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins by Celltiter-glo luminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.69
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3F)c3cc[nH]c3n1)CN(C)CC2
InChIKey: HHSAKEJSVZPPDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.48, ALogP 4.58, HBA 6, HBD 3, PSA 78.1, QED 0.44
Compound (SMILES): Cc1nn(-c2cccc(F)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: UISFEXGUNPBLQS-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 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 432.46, ALogP 4.07, HBA 6, HBD 1, PSA 80.48, QED 0.52
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@]2(C)CCOC2)s1
InChIKey: IAHDMEANGJBWSR-FQEVSTJZSA-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 461.93, ALogP 3.78, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: RRPPKCKSMVOBSW-VGQGPFSMSA-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 = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.54, ALogP -0.72, HBA 8, HBD 3, PSA 148.54, QED 0.41
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNCCO)c(F)n5)c4Cl)cccc32)c(Cl)cc1CNCCO
InChIKey: MQYLEQNFMGDNLI-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 670.57, ALogP 5.08, HBA 9, HBD 5, PSA 137.86, QED 0.09
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OC2CCN(C(=O)OC(C)(C)C)C2)c(Cl)c1Cl
InChIKey: BUJJYOOEVGPCQH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.35, ALogP 5.27, HBA 4, HBD 2, PSA 83.66, QED 0.66
Compound (SMILES): OCCN1CCN(c2ncccc2C2Nc3ccccc3-n3cccc32)CC1
InChIKey: MXOXDNSTNUEAMN-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of recombinant SIRT6 (unknown origin) deacetylase activity using fluoro peptide as substrate by microplate reader analysis
Measurement: EC50 = 64740 nM (pChEMBL 4.190000057220459)
Descriptors: MW 375.48, ALogP 2.5, HBA 6, HBD 2, PSA 56.56, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=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](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: XSPJRNFEZHDWLC-VXRTUJAKSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1798.02
Compound (SMILES): Fc1cc(-c2cn(Cc3cn4cc(CNCC5CCCCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: ABSTXOYYUURUII-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 = 6.156 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.55, ALogP 4.33, HBA 7, HBD 2, PSA 88.72, QED 0.38
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccnc(Cl)c2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: DAAKNRJXAMRPFU-SYJLGCKCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 553.32, ALogP -0.1, HBA 12, HBD 5, PSA 216.03, QED 0.11
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(NC5CCC5)ccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: RHUDVSFXQKAJPK-CMCWBKRRSA-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 505.54, ALogP 1.03, HBA 12, HBD 5, PSA 178.26, QED 0.25
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2[nH]c(-c3cc[nH]n3)cc12
InChIKey: YXIVBSVNMIJRPV-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 382.47, ALogP 2.4, HBA 6, HBD 2, PSA 82.3, QED 0.72
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(C3CCC3)cc12
InChIKey: BUVZDKJSNXNAPA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 322.34, ALogP 3.16, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CNc1nc2cc(OCCCN3CCCC3)c(OC)cc2n1C(C)C
InChIKey: KHCZNSDMIDMPFX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 346.48, ALogP 3.53, HBA 6, HBD 1, PSA 51.55, QED 0.74
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(Nc2cccc(C#N)n2)cc1Nc1cccc(-c2ncn(C([2H])([2H])[2H])n2)c1OC
InChIKey: IRFKFMWHMPYLQP-WFGJKAKNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH2 (unknown origin)
Measurement: Kd <= 100 nM (pChEMBL 7)
Descriptors: MW 454.49, ALogP 4.23, HBA 10, HBD 2, PSA 130.64, QED 0.38
Compound (SMILES): CC(C)(C(=O)O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: DPMPGMZJBKGYLF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 522.43, ALogP 8.13, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CCCC3)c3c(-c4cccnc4)c[nH]c3n1)CN(C)CC2
InChIKey: OAOIZFKYQRWOQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 610.74, ALogP 5.29, HBA 9, HBD 3, PSA 128.37, QED 0.21
Compound (SMILES): FC1(F)Oc2cc3c(cc2O1)-c1ccccc1[I+]3
InChIKey: OZVXFEGVNHYNOA-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 359.09, ALogP 0.12, HBA 2, HBD 0, PSA 18.46, QED 0.53
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2cc(-c2cccc4cccc(O)c24)n3C)C[C@@H]1CC#N
InChIKey: OBNDCCNUYFKTLW-GOTSBHOMSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 565.68, ALogP 4.08, HBA 9, HBD 1, PSA 110.75, QED 0.33
Compound (SMILES): Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1Cl
InChIKey: NHEXVYFGQSOYBR-SRCHPAMYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused FXR LBD (unknown origin) transfected in HEK293T cells co-transfected with Peak12-Gal4UAS-luci assessed as receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 576.51, ALogP 7.9, HBA 5, HBD 1, PSA 74.9, QED 0.24
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: WXTJCPHELGTTJU-FMKPAKJESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 455.41, ALogP 1.55, HBA 4, HBD 2, PSA 101.73, QED 0.48
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(C(F)(F)F)c2c1
InChIKey: INUCDYAEQINYDK-UMCMBGNQSA-N
Target: Protein arginine N-methyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2P2
Assay: Inhibition of human recombinant PRMT9 using biotinylated SF3B2(500 to 519 residues) as substrate and SAM as cosubstrate pre-incubated with compound for 30 mins followed by substrate addition measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 676.61, ALogP 1.02, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): N#CCc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: VLIOWAVDFVDJBF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 237.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.47, QED 0.81
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc2occc2c1
InChIKey: UTADYHXHDMKUES-PWUYWRBVSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 732.74, ALogP 5.52, HBA 7, HBD 3, PSA 160.7, QED 0.18
Compound (SMILES): Cc1c(/C=C/c2cc(CN[C@@H](CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: MZHNACHPTPRWFY-JXSPYEIYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at PD-1/PD-L1 interaction (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.51, ALogP 5.16, HBA 5, HBD 3, PSA 88.02, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCCCCC(=O)O)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)N[C@@H](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
InChIKey: ANKHWTZDRBSJOB-RYLASWSWSA-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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1701
Compound (SMILES): C1=NC=NC1CCCCC(c1ccccc1)c1ccccc1
InChIKey: HROSWTHTXHPROD-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 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 290.41, ALogP 4.86, HBA 2, HBD 0, PSA 24.72, QED 0.65
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)cnc1-c1ccnc2ccccc12
InChIKey: OPDJFQOEEMDFDH-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 = 156.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.48, ALogP 3.98, HBA 5, HBD 1, PSA 85.94, QED 0.58
Compound (SMILES): CO[C@H]1CCC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: ANKYADWZYKSCAJ-BXLLULHASA-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 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CCc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(F)cc5)cc34)C2)cc1
InChIKey: IQLCXAMVKZMLSL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.54, ALogP 4.05, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)N(Cc1ccccc1)/C(=C/C(C)=O)S2
InChIKey: TWPPWPGNMZYYCN-NDENLUEZSA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.49, ALogP 4.68, HBA 5, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: TWUOGBAWSSAHQE-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.61, ALogP 4.67, HBA 7, HBD 1, PSA 113.6, QED 0.45
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)c3ccccc3)c(O)ccc12
InChIKey: SSOGVWPVRRTJBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 295.29, ALogP 3.06, HBA 4, HBD 2, PSA 79.54, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccc(Cl)cc3)nc2N)cc1
InChIKey: VFINFUFQYCHWAJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 461.91, ALogP 3.27, HBA 7, HBD 4, PSA 140.95, QED 0.32
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCCN3CCCC3)CC2)n1
InChIKey: MTJHHQDCAVOBON-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 619.77, ALogP 3.23, HBA 12, HBD 0, PSA 87.91, QED 0.35
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@@H](O)C2)s1
InChIKey: VGRAUIXCPPGVNT-CHWSQXEVSA-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 3.9, HBA 9, HBD 2, PSA 119.35, QED 0.51
Compound (SMILES): COc1c(COc2ccc(CN[C@@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: DJGRFGPIGUQJFB-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 538.6, ALogP 4.93, HBA 7, HBD 3, PSA 121.04, QED 0.22
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)NCC(c3ccccc3)N(C)C)sc2c1
InChIKey: OTSWLDOTQNERAH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 372.92, ALogP 4.9, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCCCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CCCC)s3)nn2)c1
InChIKey: LECPDYXHNKGSCQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 552.75, ALogP 6.16, HBA 8, HBD 2, PSA 118.99, QED 0.18
Compound (SMILES): C[C@@H](NCC1CN(c2ccc(F)c(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIKey: CGPNVZVKVYLTHO-APUUZKBCSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 456.52, ALogP 5.93, HBA 4, HBD 2, PSA 61.8, QED 0.38
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO/N=C/c3ccc(O)c(O)c3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QWVXLUWDQKJYFE-DNGUZGGPSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 395.32, ALogP -1.68, HBA 11, HBD 6, PSA 186.83, QED 0.2
Compound (SMILES): O=C(O)c1ccc2nc([C@H]3CC34CCN(c3nc(OCc5ccc(Cl)cc5F)ncc3F)CC4)n(C[C@@H]3CCO3)c2n1
InChIKey: BVYIQMGTWXWXQV-RBUKOAKNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP1 from GLP-1 receptor (unknown origin) expressed in CHO cells membrane pre-incubated for 10 mins followed by [125I]-GLP1 addition and measured after 180 mins by microbeta scintillation counting method
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 597.02, ALogP 4.99, HBA 9, HBD 1, PSA 115.49, QED 0.3
Compound (SMILES): CC[P@](C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1
InChIKey: ROKBLWZACFERAW-LJAQVGFWSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human HEK-Blue hTLR7 cells assessed as activation of NF-kappaB incubated for 20 hrs by SEAP reporter gene based quanti-blue reagent spectrophotometric analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.43, ALogP 0.72, HBA 9, HBD 2, PSA 132.02, QED 0.51
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2Br)cc1.[I-]
InChIKey: WBNRMWGKRYDKOQ-JHGYPSGKSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 403.38, ALogP 5.87, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCN4CCNC4=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: APJRMYOZHBJPSX-QCUYGVNKSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 471.48, ALogP -1.83, HBA 11, HBD 5, PSA 185.68, QED 0.28