lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1
InChIKey: GREZWSUITANWEN-XNTDXEJSSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 264.32, ALogP 3.91, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3C)nc12
InChIKey: FDWVUFBIHGGQCA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 575.52, ALogP 6.8, HBA 8, HBD 1, PSA 91.93, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)Nc1nccs1
InChIKey: SISRKLKJLDGDNF-HNNXBMFYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.45, ALogP 3.03, HBA 5, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): O=C(c1ccccc1)C(Nc1ccccc1)c1ccccc1
InChIKey: SPWKVDHPFJFAAJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 38210 nM (pChEMBL 4.420000076293945)
Descriptors: MW 287.36, ALogP 4.72, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1cccc(Cl)c1
InChIKey: XAQPOFQUOHKYOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 399.91, ALogP 3.79, HBA 6, HBD 2, PSA 79.27, QED 0.51
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(C2CCCCCC2)ncn1
InChIKey: OXCUSLQWBOSPKR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 28.91 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.59, ALogP 4.04, HBA 7, HBD 4, PSA 110.86, QED 0.41
Compound (SMILES): CCC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: FGXOOSXRVJDRCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 391.38
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2(C)C
InChIKey: MPLWPURAHYQAPM-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 549.6, ALogP 5.8, HBA 5, HBD 1, PSA 74.35, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2coc3cc(O)ccc23)cc1
InChIKey: NJGODGYTGRRUOZ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 566.68, ALogP 4.2, HBA 7, HBD 3, PSA 129.31, QED 0.23
Compound (SMILES): [N-]=[N+]=Nc1ccc(CNCC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: RXFXXWTZMIFKOG-UHFFFAOYSA-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.44, ALogP 4.89, HBA 4, HBD 2, PSA 85.95, QED 0.28
Compound (SMILES): CCC12CC(NC(=O)[C@@H]3Cc4sc5c(c4C3)[C@H](c3ccccc3Cl)NCc3nnc(C)n3-5)(C1)C2
InChIKey: MXVBMXMJYXTVHU-IBYLJOCYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at human PAFR expressed in HEK293 cells assessed as inhibition of PAF C-16 ligand induced receptor activation preincubated for 90 mins followed by PAF ligand addition and measured after 60 mins by HTRF IP1 assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 494.06, ALogP 4.65, HBA 6, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): CS(=O)(=O)Cc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3n2)cc1
InChIKey: LZZWUHWFQRAPOH-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged full-length human HPK1 expressed in baculovirus infected Sf21 cells using MBP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins in presence of ATP by ADP-glo assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 440.53, ALogP 1.5, HBA 8, HBD 3, PSA 139.96, QED 0.52
Compound (SMILES): O=C(Nc1cccnc1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1
InChIKey: QHGHBJLFIBBBBD-ZWKOTPCHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.4, ALogP 3.19, HBA 3, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): CCCCc1[nH]c(-c2cc(N)ccc2Cl)c2c1C(=O)CCCC2
InChIKey: IBMWMXLKRQTPOA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromo domain 1 (unknown origin) assessed as dissociation constant by site-directed competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 330.86, ALogP 5.17, HBA 2, HBD 2, PSA 58.88, QED 0.6
Compound (SMILES): CN1CCN(c2cccc(C(=O)CC(=O)c3nnn[nH]3)c2)CC1
InChIKey: PQOLUKJPZGEYKB-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 0.41, HBA 7, HBD 1, PSA 95.08, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1Cl
InChIKey: SVRXHYRKEWLXED-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.75, ALogP 5.7, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1
InChIKey: MBICLFWRLYLRCF-RBUKOAKNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 306.41, ALogP 3.79, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
InChIKey: XYLRXNRIDPXAJR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLlSA assay
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 542.68, ALogP 5.03, HBA 5, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Br)c([S@@+](C)[O-])cc2OC)s1
InChIKey: RUASLLHMSQSKIS-GDLZYMKVSA-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 497.4, ALogP 3.68, HBA 8, HBD 1, PSA 109.29, QED 0.52
Compound (SMILES): CC(=O)Nc1cc(Nc2ncccc2S(C)(=O)=O)c(-c2ccccn2)cn1
InChIKey: BIZDCGARTHGZND-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (561 to 860 residues) (unknown origin) by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.43, ALogP 2.64, HBA 7, HBD 2, PSA 113.94, QED 0.7
Compound (SMILES): CC(C)Cc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: RRIBIGSWGSNUBS-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 324.43, ALogP 2.67, HBA 6, HBD 2, PSA 81.65, QED 0.73
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(O)cc4)cc3c21
InChIKey: QGVPDBWPMJMNJH-OAHLLOKOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.42, ALogP 4.96, HBA 5, HBD 1, PSA 63.83, QED 0.49
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIKey: MLBFCSJJRVBMRM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 451.41, ALogP 5.43, HBA 6, HBD 2, PSA 89.03, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)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](Cc2c[nH]cn2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: XWYQKUBBMMLSDA-ONYONGPHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1857.09
Compound (SMILES): Cn1ncc2c(NCC3CCC3(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ZBSASHGOBKSGMS-WUJWULDRSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 387.44, ALogP 2.93, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): O=C(CCNCCN1CCN(Cc2ccccc2)CC1)NN(c1ccccc1)c1ccccc1
InChIKey: UITZTMSTIIFBGM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 457.62, ALogP 3.65, HBA 5, HBD 2, PSA 50.85, QED 0.34
Compound (SMILES): Cc1ccccc1-c1cccc2cc(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)[nH]c12
InChIKey: GKZHIXAZQPKKJK-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin)
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 425.49, ALogP 4.3, HBA 3, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1OCCN1CCCC1
InChIKey: CMEHIVVYVXTPME-RMKNXTFCSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 449.55, ALogP 4.96, HBA 6, HBD 1, PSA 68.23, QED 0.45
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: WQUDBKPQJVWALE-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.68, ALogP 5.71, HBA 6, HBD 2, PSA 93.25, QED 0.3
Compound (SMILES): N#Cc1ccc(C2=CCOCC2)cc1OC(=O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: ADEQJVSYVPVBSP-LJWNLINESA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 63320 nM (pChEMBL 4.199999809265137)
Descriptors: MW 479.53, ALogP 5.17, HBA 5, HBD 1, PSA 96.62, QED 0.39
Compound (SMILES): COc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIKey: SSYYPCWAUQMVJQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full-length wild type human STING by filtration binding assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 568.67, ALogP 6.4, HBA 8, HBD 2, PSA 127.2, QED 0.17
Compound (SMILES): CCOC(=O)c1nc(NCCc2ccccc2Cl)c2c(CC)noc2n1
InChIKey: BTCAUIOXUOCEGX-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.83, ALogP 3.66, HBA 7, HBD 1, PSA 90.14, QED 0.63
Compound (SMILES): C=C(F)C(=O)N1C[C@@H](Nc2ncccn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIKey: KVAWNRUJSYWYJX-HZPDHXFCSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of N-terminal His-tagged human TEAD1 expressed in Escherichia coli BL21 (DE3) (209 to 424 residues) by affinity chromatography analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.37, ALogP 3.19, HBA 5, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): c1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: RIVZVXGEQZRLRN-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 = 5.776 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.5, ALogP 3.41, HBA 7, HBD 2, PSA 88.72, QED 0.43
Compound (SMILES): C1=NC=NC1C(CCc1ccccc1)c1ccccc1
InChIKey: RXRQTBXZINRUOV-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 = 4497.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.36, ALogP 3.88, HBA 2, HBD 0, PSA 24.72, QED 0.78
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Cl
InChIKey: GHGGSEOEQKUAQZ-ROUUACIJSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 469.88, ALogP 3.6, HBA 6, HBD 5, PSA 138.53, QED 0.37
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)n1cc2c3c(c(C)cc(O)c3c1=O)[C@]1(OC)[C@H](C2=O)[C@]23COC(=O)c4c(O)cc(C)c(c42)C(=O)[C@H]1[C@@H]3OC(C)=O
InChIKey: QGLZVXFULVHAIS-VASWLJIXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 721.72, ALogP 3.9, HBA 13, HBD 2, PSA 184.73, QED 0.21
Compound (SMILES): O=c1onc(CN2CCOc3ccccc32)n1CC1CCC(F)(F)CC1
InChIKey: CIXYYMZCRKGZAU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 365.38, ALogP 3.06, HBA 6, HBD 0, PSA 60.5, QED 0.83
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(C(=O)C(F)(F)F)cc2)CCCCC1
InChIKey: KBEWWRZSPXHLHF-YLJYHZDGSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 531.51, ALogP 4.48, HBA 5, HBD 2, PSA 108.05, QED 0.37
Compound (SMILES): COc1cccc(CNCCCCc2ccccc2)c1OCc1ccccc1
InChIKey: QSOGCYXOBFCDPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 5.39, HBA 3, HBD 1, PSA 30.49, QED 0.46
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2c(Cl)cccc2Cl)c2ccccc12
InChIKey: QFTDQWZBJKRDNL-UKTHLTGXSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.28, ALogP 4.67, HBA 5, HBD 1, PSA 84.12, QED 0.36
Compound (SMILES): Cc1nc(-c2cc(C#N)c3c(c2)CC(C)O3)sc1C(=O)O
InChIKey: AOPNPGCRRZEDIV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO measured after 30 mins
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 300.34, ALogP 3.01, HBA 5, HBD 1, PSA 83.21, QED 0.92
Compound (SMILES): COCCNc1nnc(SCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)s1
InChIKey: YIPORSYRPXDJDP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 426.51, ALogP 2.85, HBA 11, HBD 2, PSA 132.17, QED 0.23
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@@H](F)C[C@@H]4C)nc3n2)c(F)c1
InChIKey: KOXHSXYTRMSTID-AAEUAGOBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 462.48, ALogP 2.39, HBA 7, HBD 2, PSA 117.18, QED 0.6
Compound (SMILES): FC(F)(F)c1nnc(-c2cnc(NCc3ccccc3)nc2)o1
InChIKey: TVEPSARMPXXYBP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 321.26, ALogP 3.16, HBA 6, HBD 1, PSA 76.73, QED 0.8
Compound (SMILES): CC(=O)Nc1cccc(N2C(=O)N(C3CC3)C(=O)C3=C(Nc4ccc(I)cc4F)N(C)C(=O)C(C)C32)c1
InChIKey: AWVNKTFLGWUQLP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 617.42, ALogP 4.12, HBA 5, HBD 2, PSA 102.06, QED 0.49
Compound (SMILES): COC(=O)/C=C/n1nnn(-c2cccnc2)c1=O
InChIKey: DOUVPJKNSZRMMX-GQCTYLIASA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 247.21, ALogP -0.53, HBA 8, HBD 0, PSA 91.9, QED 0.53
Compound (SMILES): CC(C)c1nn([C@@H](C)c2nnc(-c3ccc(C(F)(F)F)nc3Cl)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: NUVBIQGMBJHHSC-VIFPVBQESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.36, ALogP 6.21, HBA 9, HBD 0, PSA 91.11, QED 0.25
Compound (SMILES): COCCOCCNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)NC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: WTXAPXOORLNCOL-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 534.62, ALogP 2.74, HBA 9, HBD 5, PSA 146.73, QED 0.21
Compound (SMILES): Cc1cc(=O)[nH]c2c1C(=O)C(NCCNc1c3c(nc4ccccc14)CCCC3)=CC2=O
InChIKey: BUHWDQLEICJGTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 240 sec by spectrophotometer based Ellman's method
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.49, ALogP 3.07, HBA 6, HBD 3, PSA 103.95, QED 0.54
Compound (SMILES): COC(=O)c1cc2cc(OCC(C)C)ccc2[nH]1
InChIKey: LYKDTMPYXIMRAI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Binding affinity to XO (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 247.29, ALogP 2.99, HBA 3, HBD 1, PSA 51.32, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)n2[se]c3ccccc3c2=O)cc1
InChIKey: WFGUFEPXOUKXMP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 438.36
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(O)c(O)c1)C2=O
InChIKey: KOCORYAUSVYEGN-MDWZMJQESA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 296.32, ALogP 3.32, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(CNC(=O)C3(C#N)CC3)nc2cc1OCCCN1CCCC1
InChIKey: MQNIOUGPMHNAFW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.67, ALogP 2.93, HBA 9, HBD 2, PSA 115.64, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCC(c4ccncc4)CC3)cc2)cc1
InChIKey: BYUXJHZOSYXPSS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 397.52, ALogP 5.27, HBA 4, HBD 0, PSA 49.15, QED 0.51
Compound (SMILES): CNCC(F)(F)c1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
InChIKey: JXWQUVRKJMBFJJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 8.15 nM (pChEMBL 8.09000015258789)
Descriptors: MW 563.54, ALogP 3.47, HBA 8, HBD 2, PSA 121.94, QED 0.31
Compound (SMILES): CCOCCOCCOP(=O)([O-])OC1=Cc2ccccc2Sc2c(OC)cccc21.[Na+]
InChIKey: SGVDOJSFUPMVNT-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 452.47, ALogP 4.84, HBA 7, HBD 1, PSA 83.45, QED 0.38
Compound (SMILES): CCCCCc1cc(O)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c(O)c1
InChIKey: LXIXAVCVBZBXIY-RYQLBKOJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.5, ALogP 6.01, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): CC12CCC(=O)N1c1ccccc1C2
InChIKey: ZMCATGLFXHIBGW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 187.24, ALogP 2.13, HBA 1, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)c3cc4ccccc4[nH]3)cc2)cc1
InChIKey: BSKOFRYMWZXGSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 490.56, ALogP 5.51, HBA 4, HBD 4, PSA 109.24, QED 0.22
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-c2ccoc2)nn1
InChIKey: YLWTUNLASPUDHR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 37990 nM (pChEMBL 4.420000076293945)
Descriptors: MW 345.26, ALogP 2.97, HBA 5, HBD 2, PSA 105.32, QED 0.75
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@@H](F)[C@@H]2O)CC1
InChIKey: OSSFWABRNBSETR-NWZZKEMCSA-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 458.5, ALogP 0.22, HBA 10, HBD 3, PSA 136.35, QED 0.51
Compound (SMILES): CCNc1nc(N)nc2nc(-c3cc[nH]n3)ccc12
InChIKey: VAOGDJOWXAZKRL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 255.28, ALogP 1.43, HBA 6, HBD 3, PSA 105.4, QED 0.65
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)O)C1
InChIKey: MTXOMRQBSPIGIA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 479.96, ALogP 5.36, HBA 5, HBD 1, PSA 68.23, QED 0.51
Compound (SMILES): O=C(O)c1cn(C2CC2)cc(O)c1=O
InChIKey: CHBVFCRYMOCIRZ-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 195.17, ALogP 0.59, HBA 4, HBD 2, PSA 79.53, QED 0.72
Compound (SMILES): CC(C)Cn1c(-c2ccccc2)nc2cc(O)c(O)c(O)c2c1=O
InChIKey: ZZQQYBRLCSIHRB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 326.35, ALogP 2.84, HBA 6, HBD 3, PSA 95.58, QED 0.64
Compound (SMILES): O=C(Nc1cnccc1OCC(F)(F)F)c1ccnc(Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: HNEHMLOMNXWVTI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.35, ALogP 5.43, HBA 5, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): O=C(O)C1=CN2C3C(=C(NCCNc4ccccn4)C(F)=CC3C1=O)OCCC21CCC1
InChIKey: GUWCQTJKSPNEGT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 440.48, ALogP 2.34, HBA 7, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1O
InChIKey: HOPMHWALPZUQGA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 34.45 nM (pChEMBL 7.460000038146973)
Descriptors: MW 417.85, ALogP 2.27, HBA 5, HBD 3, PSA 119.83, QED 0.69
Compound (SMILES): Nc1nc(CSc2nnc(NCC3CCCC3)s2)nc(Nc2ccc(F)cc2)n1
InChIKey: ULWOBGXMYAOACS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 V617F mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 432.55, ALogP 4.08, HBA 10, HBD 3, PSA 114.53, QED 0.45
Compound (SMILES): CNC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: HYNDDXACQHHUHD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.6, ALogP 3.66, HBA 7, HBD 1, PSA 63.8, QED 0.68
Compound (SMILES): COc1cn([C@@H](CC2CC2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: YEOQEAASRZWJNV-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.93, ALogP 4.73, HBA 6, HBD 2, PSA 121.42, QED 0.47
Compound (SMILES): CC(C)c1cc(NC2CN(C)C2)n2nccc2n1
InChIKey: XJJBJSMGGOLUQG-UHFFFAOYSA-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 = 2815 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.33, ALogP 1.58, HBA 5, HBD 1, PSA 45.46, QED 0.89
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNCCN)c3)[nH]c12
InChIKey: WVYXTAMWHAKPJQ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR assay
Measurement: Kd = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 356.47, ALogP 4.25, HBA 3, HBD 3, PSA 66.73, QED 0.45
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCC(C)C3)n1
InChIKey: IMWUMOJWRGHUJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 515.08, ALogP 3.21, HBA 8, HBD 2, PSA 118.12, QED 0.46
Compound (SMILES): CC(C)Oc1cccc(Sc2c[nH]c3c(=O)[nH]cnc23)c1/C=C/P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: OPZJOTUKQWPFHU-KMXZHCNGSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.39, ALogP 3.34, HBA 5, HBD 4, PSA 128.3, QED 0.46
Compound (SMILES): CCCCC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MPCORDKSVZEGTI-LPHRJVMESA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 524.02, ALogP 2.54, HBA 7, HBD 3, PSA 134.57, QED 0.31
Compound (SMILES): COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(O)ccc3cc1-2
InChIKey: XXLNLCVMHJBPLJ-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 324.36, ALogP 2.78, HBA 4, HBD 2, PSA 62.8, QED 0.71
Compound (SMILES): CC(C)Nc1nc2cc(S(C)(=O)=O)ccc2n1C1CCN(c2ccc(-n3c4ccccc4c4ccccc43)cc2)CC1
InChIKey: AVZJHZYOCFXUGR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at TRPV4 (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of GSK1016790A induced Ca2+ influx by calcium imaging method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 577.75, ALogP 7.2, HBA 7, HBD 1, PSA 72.16, QED 0.23
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c3nc4c(C)cccn4c23)cc1
InChIKey: SHYBLENAZAECNS-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 323.4, ALogP 5.32, HBA 3, HBD 0, PSA 30.19, QED 0.42
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
InChIKey: FOOKQZXZENXTRY-HHMKCQLTSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Induction of ePL tagged degradation of CaMKK2 (unknown origin) expressed in HEK292T cells incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 945.24, ALogP 10.17, HBA 10, HBD 4, PSA 183.94, QED 0.05
Compound (SMILES): CCn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CC3)nc21
InChIKey: UFTYWKWVEGOAEF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 391.4, ALogP 3.51, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)c1ccc2ccccc2c1
InChIKey: RCZZRDPIQKWZQZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 553.62, ALogP 3.89, HBA 8, HBD 3, PSA 146.16, QED 0.22
Compound (SMILES): c1cc(-c2cccc3cccnc23)cc(-c2ccnc3nc[nH]c23)c1
InChIKey: JNRPMXJZTIEFRD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.37, ALogP 4.84, HBA 3, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): O=C(NCCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc2nccn2c1
InChIKey: OQAIFEYGULWZQU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 531.35, ALogP 3.49, HBA 9, HBD 4, PSA 141.97, QED 0.08
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCOCC4)cc3N3CCN(C)CC3)nc3[nH]ncc23)c1
InChIKey: OCLPCLDQPRBQFX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 634.79, ALogP 4.85, HBA 10, HBD 3, PSA 119.47, QED 0.21
Compound (SMILES): CC(=O)N1CC2(CC2)c2cc(Cl)ccc21
InChIKey: RLAHDYKJJTVTPI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 221.69, ALogP 2.74, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): O=c1ccoc(/C=C/c2ccc(N3CCSCC3)cc2)c1O
InChIKey: UFPBDORXJSNXEE-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation
Measurement: IC50 = 46750 nM (pChEMBL 4.329999923706055)
Descriptors: MW 315.39, ALogP 3.07, HBA 5, HBD 1, PSA 53.68, QED 0.94
Compound (SMILES): CCCC(C)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: VDWOFKQFWQFVOA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 511.63, ALogP 5.08, HBA 5, HBD 3, PSA 104.68, QED 0.28
Compound (SMILES): OC(c1cn(Cc2ccccc2F)c2ccccc12)n1ccnc1
InChIKey: KHQCITGLWUMMFS-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 = 123.88 nM (pChEMBL 6.909999847412109)
Descriptors: MW 321.36, ALogP 3.56, HBA 4, HBD 1, PSA 42.98, QED 0.62
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2nnsc2c1
InChIKey: WWRVEMKSOIGGCS-SOFYXZRVSA-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 379.49, ALogP 3.08, HBA 6, HBD 2, PSA 79.27, QED 0.79
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cncc(O)c3)s2)c1=O
InChIKey: KGKMBABECDGELY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 316.34, ALogP 0.82, HBA 8, HBD 1, PSA 90.01, QED 0.77
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCn3ccnc3)c3cc(Br)ccc23)C(=O)NC1=O
InChIKey: BEUTVDUFNXQBQW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 505.37, ALogP 4.27, HBA 6, HBD 1, PSA 78.15, QED 0.38
Compound (SMILES): COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2cc(-c3cc4cccnc4n3C)n(N)c12
InChIKey: NJSZICRJHDQNCG-QGZVFWFLSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of N-terminal GST-tagged PAD4 (unknown origin) expressed in Escherichia coli incubated for 1 hr by spectrophotometric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.5, ALogP 2.48, HBA 7, HBD 2, PSA 104.33, QED 0.5
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc(O)c(C#N)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: PVJVVQUJSKCNKL-IBGZPJMESA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.58, ALogP 6.55, HBA 6, HBD 2, PSA 108.37, QED 0.29
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIKey: KXPWKGJRRAYUJU-HXBJCGEWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 147.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 606.68, ALogP 2.11, HBA 12, HBD 5, PSA 160.58, QED 0.16
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1cccs1
InChIKey: OGSLGTVCVGMDHC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.49, ALogP 3.19, HBA 7, HBD 2, PSA 79.27, QED 0.53
Compound (SMILES): COc1cccc2c1sc1nncn12
InChIKey: UDVHDQOKUJLVCM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc(Br)c(Cl)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: JHRWRNCZVPPZIJ-GRXQJBFDSA-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 548.79, ALogP 2.09, HBA 10, HBD 4, PSA 153.34, QED 0.3
Compound (SMILES): NCCc1ccc(F)c(OCC2CCCCC2)c1
InChIKey: FLERTDVTNGGSGY-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine microsomes assessed as reduction on 11-cis-retinol production incubated for 1 hr by HPLC analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 251.34, ALogP 3.29, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NC1CCOCC1
InChIKey: UEROWYXBIVLKPF-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 540.65, ALogP 2.94, HBA 11, HBD 3, PSA 153.02, QED 0.35
Compound (SMILES): Cn1c(COc2ccc3c(=O)[nH]nc(Cc4ccc(F)c(C(=O)N5CCN(C(=O)C6CC6)CC5)c4)c3c2)cnc1[N+](=O)[O-]
InChIKey: JPFSDKHFNSBQIJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 589.58, ALogP 2.57, HBA 9, HBD 1, PSA 156.56, QED 0.24