lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(Nc3ccc(F)c(F)c3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: MREKVQUMZPMFFT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 542.03, ALogP 7.14, HBA 6, HBD 3, PSA 74.25, QED 0.24
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XJMKGMFJEWMXQR-PFQPMKHESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 567.65, ALogP 6.21, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2cccc(F)c2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: VIJOFNYTUWWJTJ-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 618.15, ALogP 2.4, HBA 5, HBD 5, PSA 145.5, QED 0.19
Compound (SMILES): N#Cc1ccc(CNc2ccc3[nH]nc(-c4ccncc4)c3c2)cc1
InChIKey: XSNIDKZITNHENF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 325.38, ALogP 4.11, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): Cc1cc(-c2cnn(C)c2-c2sc3ccccc3c2C#N)cc2c(CN)n[nH]c(=O)c12
InChIKey: RFBCMPRDJGRLTC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.51, ALogP 3.84, HBA 7, HBD 2, PSA 113.38, QED 0.45
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccc(Cl)cc1)C2)c1ccccc1
InChIKey: ZXOFCYGYTNTVAK-BKUUIBJRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.89, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCCCOC(=O)c1ccc(COc2cccc(/C=C/[N+](=O)[O-])c2)nc1
InChIKey: JPUNGJAPMAWGRB-MDZDMXLPSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 356.38, ALogP 3.86, HBA 6, HBD 0, PSA 91.56, QED 0.29
Compound (SMILES): Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIKey: DOJOTHYDSVQASF-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: EED-H3K27Me3 Peptide Competition Binding Assay by AlphaScreen: To assess the compounds potency in the EED-H3K27Me3 competition binding assay, compounds were serially diluted 3-fold in DMSO to obtain a total of twelve concentrations. Then compounds at each concentration (75 nL of each) were transferred by Mosquito into a 384-well Perkin Elmer ProxiPlate 384 plus plates. 8 uL of solutions containing 30 nM EED (1-441)-His protein and 15 nM biotin-H3K27Me3 (19-33) peptide in the buffer (25 mM HEPES, pH 8, 0.02% Tween-20, 0.5% BSA) were added to the wells and then incubated with compound for 20 min. AlphaScreen detection beads mix was prepared immediately before use by mixing nickel chelate acceptor beads and streptavidin donor beads in a 1:1 ratio (Perkin Elmer, Product No. 6760619C/M/R) into the buffer described above. Then 4 μL of detection beads mix was added to the plate and incubate in the dark at the rt for 1 h. The final concentration of donor and acceptor beads was 10 μg/mL for each. Plates were read on EnVision (PerkinElmer) using the AlphaScreen setting adapted for optimal signal detection with a 615 nm filter, after sample excitation at 680 nm. The emission signal at 615 nm was used to quantify compounds inhibition. AlphaScreen signals were normalized based on the reading coming from the positive (maximum signal control) and negative controls (minimum signal control) to give percentage of activities left. The data were then fit to a dose response equation using the program Helios (Novartis) to get the IC50 values. Helios is a Novartis in-house assay data analysis software using the methods described by Normolle, D. P., Statistics in Medicine, 12:2025-2042 (1993); Formenko, I. et al, Computer Methods and Programs in Biomedicine, 82, 31-37 (2006); Sebaugh, J. L., Pharmaceutical Statistics, 10:128-134 (2011); Kelly, C. et al., Biometrics, 46(4):1071-1085 (1990); and Kahm, M. et al., Journal of Statistical Software, 33(7): (2010) (grofit: Fitting Biological Growth Curves with R, pages 1-21, available at http://www.jstatsoft.org/).Each compound was counterscreened to determine if it interfered with the AlphaScreen beads. Compounds were diluted as described in the preceding section, and the assay was performed by adding 12 μL of 10 nM biotin-miniPEG-His6 peptide in the above buffer and incubating for 20 min at rt prior to addition of the beads to 10 μg/mL each. The plates were then incubated for 1 h at rt in dark before being read on EnVison.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc(F)cc(F)c1)CC2
InChIKey: XZTKRGSHRFWZIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A measure after 1 hr by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.32, ALogP 3.54, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)nc4)C[C@H]2CCC(=O)N13
InChIKey: SSCSXGXGTCGKOK-GPMSIDNRSA-N
Target: Type II NADH:quinone oxidoreductase Ndh (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95160
Assay: Inhibition of Mycobacterium smegmatis MC2 155 recombinant type II NADH dehydrogenase ndh expressed in Escherichia coli assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 397.44, ALogP 3.3, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccccc2O)CCc2cc(O)ccc21
InChIKey: DSOBONMEYIMXOS-UKTHLTGXSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.3, ALogP 3.31, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CC1
InChIKey: BOWWMYAPYXYIJF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 478.5, ALogP 2.73, HBA 6, HBD 2, PSA 90.46, QED 0.59
Compound (SMILES): CCc1cc2ncc(CN3CCC(Nc4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: OWJIPVZWQPNFLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.52, ALogP 2.32, HBA 6, HBD 3, PSA 103.01, QED 0.57
Compound (SMILES): N#Cc1cccc(C2(C(=O)Nc3ccn(-c4cncc(F)c4)n3)CC2)c1
InChIKey: LEMQJBAKQDBNBY-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 347.35, ALogP 2.95, HBA 5, HBD 1, PSA 83.6, QED 0.79
Compound (SMILES): CCOC(=O)CC/C(C)=C/CCC1(C)CCc2cc(OCc3ccccc3)ccc2O1
InChIKey: ODAFZLAWFTYICK-ZVBGSRNCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-tagged human PPARbeta/delta transfected in African green monkey COS7 cells assessed as transcriptional activation by measuring effective concentration incubated for 24 hrs by luciferase assay
Measurement: EC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 422.57, ALogP 6.42, HBA 4, HBD 0, PSA 44.76, QED 0.33
Compound (SMILES): O=C(COc1ccccc1C(F)(F)F)NCC1CCN(Cc2ccccc2)CC1
InChIKey: FWDVLVZVHRZRAM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE by Ellman's spectrophotometric method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 406.45, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2ccc(NC(=O)c3ccccc3)cc2c1
InChIKey: SWKASTCTANRNSR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.68, ALogP 6.27, HBA 5, HBD 2, PSA 104.81, QED 0.23
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](OC(=O)CCN)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: KZZSWERHZZHFCP-ZIHGTHEHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 702.79, ALogP 5.24, HBA 10, HBD 3, PSA 175.59, QED 0.19
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1C(=O)NCCCNc1ccc(S(=O)(=O)N(C)C)c2nonc12
InChIKey: LKWBVJUBRQRAFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) by biolayer interferometry assay
Measurement: Kd = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 621.68, ALogP 2.84, HBA 11, HBD 4, PSA 180.92, QED 0.09
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1cccc2ccccc12
InChIKey: UBBUBHOHFHQCSW-ANWAPUHWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 799.37, ALogP 6.28, HBA 6, HBD 5, PSA 169.29, QED 0.06
Compound (SMILES): CC(=O)N1CCc2nc(OCc3c(-c4ccc(F)cc4)noc3C)ccc2C1
InChIKey: FVRQRXRVKLGUHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.41, ALogP 3.67, HBA 5, HBD 0, PSA 68.46, QED 0.69
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc(N4CC5(C(C)(C)O)CC4C5)ncc3C(F)(F)F)n2)cn1
InChIKey: JXJKUINEFTUSOV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.5, ALogP 3.89, HBA 7, HBD 2, PSA 96.17, QED 0.57
Compound (SMILES): CC1CCCCN1CCCCOc1cc2c3c(nccc3c1)-c1ccccc1C2=O
InChIKey: HVLZKNWEYCJMJK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 400.52, ALogP 5.48, HBA 4, HBD 0, PSA 42.43, QED 0.4
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: JENUMEXEVAAAJX-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 534.49, ALogP 3.58, HBA 9, HBD 0, PSA 92.93, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2
InChIKey: HPDAHNLPUDPLEZ-ZFWWWQNUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reduction in PRAS40 phosphorylation after 24 hrs by electrochemiluminescent assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.41, ALogP 2.28, HBA 7, HBD 1, PSA 102.92, QED 0.77
Compound (SMILES): COc1cc2c(N3CC(C(=O)O)C3)ccnc2cc1OCCCN1CCCC1
InChIKey: XPTSAKZPLLRYFX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 15456 nM (pChEMBL 4.809999942779541)
Descriptors: MW 385.46, ALogP 2.63, HBA 6, HBD 1, PSA 75.13, QED 0.7
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)(C)C)cc1
InChIKey: SNEYOVLTPADDFW-CJRQBAOQSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus
UniProt: B4URE7
Assay: Binding affinity to recombinant influenza A hemagglutinin assessed as dissociation constant by SPR assay
Measurement: Kd = 3180 nM (pChEMBL 5.5)
Descriptors: MW 1056.51
Compound (SMILES): CN(C)CC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HCRBRVKCEPGGOG-OGGLDSASSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1062.37
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: IRWDBLPEXYHMSG-CIEYIMOZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 378.39, ALogP 3.15, HBA 6, HBD 1, PSA 106.72, QED 0.65
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2ccc3c(c2)OCCO3)CO1
InChIKey: NIIWFDOFEHUZBO-MJZPDBNDSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 453.47, ALogP 2.33, HBA 8, HBD 1, PSA 83.84, QED 0.63
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(Cl)nn3)n2)ccc1O
InChIKey: PJUDDNOCVDUSLP-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 476.92, ALogP 5.08, HBA 8, HBD 2, PSA 102.52, QED 0.38
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(O)cc32)cc1.Cl
InChIKey: VIQGSYAVRQPBQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 278.36, ALogP 3.42, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cccc(S(=O)(=O)F)c1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1
InChIKey: CEOLXASLSSYUAD-DPSWKAHMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at N-terminal His-tagged cIAP1-BIR3 domain (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 587.67, ALogP 0.44, HBA 7, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4cn[nH]c4)c3n2)c1
InChIKey: JOCUPDYPACKRPU-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 366.38, ALogP 3.74, HBA 5, HBD 1, PSA 62.11, QED 0.6
Compound (SMILES): COc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIKey: BJCYJMBYTDXDSW-UHFFFAOYSA-N
Target: P2X purinoceptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93086
Assay: Antagonist activity at human P2X5 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 16481 nM (pChEMBL 4.78000020980835)
Descriptors: MW 374.51, ALogP 3.73, HBA 4, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(OC(F)F)c2C1=O
InChIKey: NJXDVWJTIOHBGS-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.49, ALogP 3.23, HBA 7, HBD 2, PSA 114.85, QED 0.53
Compound (SMILES): CCCCCCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: WVEIWWOUZAVLAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.55, ALogP 4.05, HBA 7, HBD 2, PSA 111.38, QED 0.43
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCc3ccccc3F)ccc12
InChIKey: GJJIICZAOJXOEJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 286.26, ALogP 1.93, HBA 3, HBD 2, PSA 74.95, QED 0.77
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3cnccc32)cc1
InChIKey: VTQDXRVQFUAWGO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 344.42, ALogP 3.49, HBA 4, HBD 2, PSA 58.95, QED 0.54
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3cccnc32)cc1
InChIKey: VBPDOLGPLMMJIB-OAQYLSRUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at human FPR2 transfected in human HL-60 cells assessed as inhibition of WKYMVM-induced intracellular calcium mobilization preincubated for 10 mins followed by WKYMVM addition measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.46, ALogP 3.41, HBA 4, HBD 2, PSA 98.12, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(O)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MNIKFLYSPBYGSY-VZVHPENPSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 540.62, ALogP 1.67, HBA 7, HBD 7, PSA 187, QED 0.16
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)nc1C(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: JMRYXKUDCHBAFT-AFARHQOCSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.64, ALogP 2.82, HBA 7, HBD 3, PSA 107.61, QED 0.59
Compound (SMILES): CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIKey: DBIWGHBJXDMJBJ-MHJFOBGBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 514.61, ALogP 4.1, HBA 8, HBD 2, PSA 86.64, QED 0.41
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: FNCKMERGILGRME-ZVWUKZRXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 554.61, ALogP 1.62, HBA 10, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): CCOc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: FKWJZFVLAJSQLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Kinase Biological Assay: Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions performed in polypropylene 384-well plate. Each was a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Binding constants (Kds) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/[1+(KdHill Slope/DoseHill Slope)]
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 416.55, ALogP 2.66, HBA 9, HBD 2, PSA 101.8, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N(C)C)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: DDXOUGXVJORORH-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.54, ALogP 6.94, HBA 7, HBD 3, PSA 98.41, QED 0.18
Compound (SMILES): CC(C)c1ccc(C(=O)c2c(N)c(C(N)=O)c3ccccn23)cc1
InChIKey: UDJNKZROMRFXAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknG (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI73
Assay: Binding affinity to full length Mycobacterium tuberculosis protein kinase G expressed in Escherichia coli BL21 assessed as apparent dissociation constant at 44 degreeC by isothermal titration calorimetry
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 321.38, ALogP 2.97, HBA 4, HBD 2, PSA 90.59, QED 0.72
Compound (SMILES): COc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIKey: FLKSJWPFLMPHCZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 420.49, ALogP 3.77, HBA 5, HBD 2, PSA 110.96, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc(Cl)cc4Cl)s3)cc2)CC1
InChIKey: LDYJFQFMUDGPPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 462.41, ALogP 4.76, HBA 7, HBD 2, PSA 74.49, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(OC)cc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: KQHLAONZLYYNLX-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.37, ALogP 6.28, HBA 6, HBD 3, PSA 101.16, QED 0.25
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCN(C)CC4)cc3)NC2=O)ccc1O
InChIKey: HRVRSEHLJQHGFO-AQTBWJFISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.47, ALogP 2.09, HBA 7, HBD 3, PSA 89.43, QED 0.67
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCc3ccsc3)ccc12
InChIKey: RFKWWUGSOVDNFF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.3, ALogP 1.86, HBA 4, HBD 2, PSA 74.95, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@H]1CCCO1
InChIKey: AXRZDEGVEPTORD-KGLIPLIRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 303.12
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)CCCCCCCCC(=O)NO)ccc1Cl
InChIKey: RJFPFHKFYMNRQP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 (379 to 382 residues) using RHKKAc-AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 452, ALogP 4.24, HBA 5, HBD 3, PSA 90.9, QED 0.15
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(N(C)C)ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: WHSAAHBYBUISFJ-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 478.64, ALogP 4.77, HBA 7, HBD 1, PSA 70.83, QED 0.36
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(N)c3)c2n1
InChIKey: IBJVWVMAZRVJBI-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Induction of AKT3 degradation in human NCI-H1975 cells assessed as reduction in AKT3 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 817.14, ALogP 9.17, HBA 10, HBD 3, PSA 130.64, QED 0.06
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: GHLSNPLVYIWBNS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 15 to 45 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.46, ALogP 5.01, HBA 8, HBD 2, PSA 129.87, QED 0.43
Compound (SMILES): CC#CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1C[C@H]2C[C@@H]1CO2
InChIKey: VDIDNMGZRIMBKL-WOJBJXKFSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 663.56, ALogP 6.02, HBA 9, HBD 1, PSA 104.15, QED 0.23
Compound (SMILES): C[C@H](N)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: BHKKSKOHRFHHIN-QMMMGPOBSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of human recombinant TPO (1 to 839 residues) expressed in baculovirus-infected insect cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.83, ALogP 3.11, HBA 4, HBD 3, PSA 79.6, QED 0.64
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)C3CC3)c3ccccc23)n1
InChIKey: FNVICIAEHMPIRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 636.22, ALogP 5.06, HBA 10, HBD 1, PSA 95.83, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2C)[C@H]1NC(C)=O
InChIKey: GNECDPRSSICWGT-JBRSBNLGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 10 mins in the presence of NADPH by high performance liquid chromatography-tandem mass spectrometry
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 470.64, ALogP 4.67, HBA 5, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): Fc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1F
InChIKey: BTUHWQKBTYQZAJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 173.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 415.86, ALogP 6.02, HBA 6, HBD 2, PSA 62.73, QED 0.42
Compound (SMILES): NC(=O)C1CCCN1C(=O)Cc1ccc(N(CCCO)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: GGQMXOYQALOJNY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q27783
Assay: Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 479.55, ALogP -0.01, HBA 10, HBD 4, PSA 190.47, QED 0.32
Compound (SMILES): Nc1c(F)c(NCc2ncc(C(F)(F)F)cc2F)c(F)c(F)c1NC(=O)OC1CC1
InChIKey: WTJDJRDSKNQFBM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Agonist activity at Kv7.4 (unknown origin) expressed in CHO cells co-expressing GFP
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 438.3, ALogP 4.56, HBA 5, HBD 3, PSA 89.27, QED 0.36
Compound (SMILES): O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c2nc[nH]c12
InChIKey: GMNQNGTVFNOHLD-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of human recombinant TPO (1 to 839 residues) expressed in baculovirus-infected insect cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 276.3, ALogP 1.97, HBA 4, HBD 2, PSA 66.47, QED 0.7
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: ZZWQREKFRLSPQU-KRWDZBQOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.46, ALogP 2.32, HBA 8, HBD 1, PSA 95.57, QED 0.53
Compound (SMILES): CCCC1=C(CCC(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: AFPIKPIXJYHWHZ-JALBNXGMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD (T225 to T462 residues) assessed as binding constant by isothermal titration calorimetry
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.55, ALogP 7.16, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](OS(C)(=O)=O)C2(C)C
InChIKey: LVABPCJUJBYVID-AWEZNQCLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 388.44, ALogP 3.2, HBA 6, HBD 0, PSA 90.65, QED 0.58
Compound (SMILES): CNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DOWFKLSBHHHHTF-YWEYNIOJSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 245.24, ALogP 0.46, HBA 5, HBD 2, PSA 71.95, QED 0.71
Compound (SMILES): FC1(F)CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)CC1
InChIKey: PKKVQHSSLZVNAS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.88, ALogP 6.13, HBA 3, HBD 0, PSA 21.06, QED 0.4
Compound (SMILES): Fc1cccc(F)c1CC1(Cn2cncn2)COC(c2ccc(-c3ccsc3)cc2)=N1
InChIKey: PGLGNKLQRKIVSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using as S-mephenytoin substrate incubated for 10 min followed by NADPH addition for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 436.49, ALogP 4.74, HBA 6, HBD 0, PSA 52.3, QED 0.44
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)cc4)CC3)cc2[nH]c1=O
InChIKey: XUKIDVZIRKKXTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 404.51, ALogP 2.77, HBA 4, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): CCNC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: BVFHXQWPLYDZTA-HLSTZTJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of Wistar rat brain membrane MOP
Measurement: IC50 = 26.22 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1373.58
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XATIGWXDOZQAKL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 327.46, ALogP 1.25, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: DEDOGMWTTGSNIB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 478.52, ALogP 5.51, HBA 4, HBD 2, PSA 75.18, QED 0.29
Compound (SMILES): Cc1cc(N2CCN(C)CC2)cnc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: WTDHONKZUZNMOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: OJNUHGQZODESIZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 337.49, ALogP 4.05, HBA 4, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): N#Cc1c(F)cccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: SPWRKJFGPBEJKX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccncc3)ccc21
InChIKey: CWSHQUMWYZRXAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 21590 nM (pChEMBL 4.670000076293945)
Descriptors: MW 344.4, ALogP 1.96, HBA 5, HBD 2, PSA 107.08, QED 0.75
Compound (SMILES): O=c1cc(Cc2ccccn2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: LZYYWBOXFIGVBQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated human THP1-ASC-GFP cells assessed as reduction in speck positive cells measured after 30 mins in presence of caspase inhibitor zVAD-FMK by Hoechst 33342 staining based confocal microscopy
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.47, ALogP 3.12, HBA 6, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: MBSHKVNYSLCFBI-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 5.94 nM (pChEMBL 8.229999542236328)
Descriptors: MW 386.65
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(N3CCOCC3)cnc21
InChIKey: FKGXPIQMSCNIPK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.42, ALogP 1.26, HBA 8, HBD 3, PSA 132.52, QED 0.62
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: FTIGDJCVLXFSBP-LJQIRTBHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 620.52, ALogP 6.37, HBA 5, HBD 4, PSA 113.68, QED 0.23
Compound (SMILES): Cc1nc(-c2cnc(NC3CC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: SIRQRDSFAAUTAY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.46, ALogP 3.3, HBA 8, HBD 2, PSA 110.61, QED 0.5
Compound (SMILES): COc1cc(C(=O)OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIKey: OANLKDACTIRKTE-HITUISKBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vivo antagonist activity at muscarinic M3 receptor activity in Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol induced contraction in presence of propranolol
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 790.91, ALogP 5.99, HBA 11, HBD 5, PSA 171.68, QED 0.06
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F
InChIKey: PIYDGHWVVUCTNS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as reduction in acetaminophen metabolite formation incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 508.53, ALogP 3.5, HBA 7, HBD 1, PSA 87.38, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C=O)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: YKMUNIWGEDHADR-MNMFQCECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 423.55, ALogP 3.51, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): C[N+]1(C)CCC[C@@H]1COc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: RCXIROMSFPNTIA-YFTZVAJPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(CCCN(C)C)c3)n2)c1Cl
InChIKey: RHLRQFRHMLTKDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 319.3 nM (pChEMBL 6.5)
Descriptors: MW 544.45, ALogP 4.89, HBA 11, HBD 2, PSA 115.14, QED 0.27
Compound (SMILES): CN1CCC2(CC1)CCN(c1ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC(F)F)c1)CC2
InChIKey: KSQQGMXBOLHOQA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 605.07, ALogP 6.78, HBA 8, HBD 2, PSA 82.62, QED 0.27
Compound (SMILES): O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccncn4)cc3)C3CC3)ccc2N1
InChIKey: KOZGEDUWAQFVAV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 443.46, ALogP 2.86, HBA 6, HBD 2, PSA 113.52, QED 0.61
Compound (SMILES): O=c1[nH]c2ccccc2n2c(-c3ccc(O)cc3O)ccc12
InChIKey: LXXZIOLLXUZZEJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human PLA2G2A
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 292.29, ALogP 2.86, HBA 4, HBD 3, PSA 77.73, QED 0.5