lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4)n(Cc4ccco4)c(=O)c23)C1
InChIKey: YNDPLHVUOUURQK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 512.59, ALogP 3.87, HBA 8, HBD 1, PSA 97.44, QED 0.31
Compound (SMILES): O=C(O)c1cc(-c2ccc(C34CCNCC3C4(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: MRJGGMBEMQMFPE-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 523.5, ALogP 7.39, HBA 2, HBD 2, PSA 49.33, QED 0.27
Compound (SMILES): CCC(CC)C(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: BLLAWDSKFGJSCP-SSLMSAPQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 790.57, ALogP 2.28, HBA 21, HBD 3, PSA 284.52, QED 0.13
Compound (SMILES): CC(=O)OCC(=O)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3ccccc23)C1
InChIKey: NPVDVAJUSPCPNE-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.33, ALogP 4.64, HBA 4, HBD 1, PSA 74.76, QED 0.58
Compound (SMILES): O=C(CCCSC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: KLPIKEBAJICFPE-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as fluorogenic substrate measured after 1 hr by flourescence plate reader method
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.49, ALogP 2.44, HBA 5, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: OEIXJPAIZADICN-JHOUSYSJSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 1 uM after 5 days by Cell Titer-Glo luminescence assay
Measurement: IC50 = 353.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCC2(COC2)C1
InChIKey: TUOWRBQZWBQROI-WKILWMFISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.47, ALogP 4.99, HBA 2, HBD 1, PSA 45.33, QED 0.62
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: POZUAKLFMZMOCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4955 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.56, ALogP 4.33, HBA 3, HBD 2, PSA 92.5, QED 0.53
Compound (SMILES): CCc1cc(N(C)C)c2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: PCTIEXVGOWXZJC-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 519.61, ALogP 4.55, HBA 10, HBD 1, PSA 112.8, QED 0.33
Compound (SMILES): CC/C(=C(\c1ccccc1)c1cccc(OCCCN2CCCC2)c1)c1ccccc1
InChIKey: XWQBCHHBBRETBU-ZIADKAODSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by competitive binding assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.59, ALogP 6.92, HBA 2, HBD 0, PSA 12.47, QED 0.28
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2ccc(I)cc2)nc1OCCO
InChIKey: XQKRACGATVFIBE-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 479.27, ALogP 3.5, HBA 7, HBD 2, PSA 99.72, QED 0.5
Compound (SMILES): CC1(n2cnc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)CCN(CC#N)CC1
InChIKey: ZNXKBGOUPUCZAG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.99, ALogP 5.96, HBA 8, HBD 0, PSA 92.75, QED 0.26
Compound (SMILES): c1cc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN3CCCCC3)cc2)ccc1OCCCCCCN1CCCCC1
InChIKey: YHOJDQUDSZAIQY-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity towards FOXM1 (unknown origin) measured by FRET assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 667.03, ALogP 10.79, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: SPFJOLAKDCTAGI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.96, ALogP 4.01, HBA 4, HBD 3, PSA 69.81, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: BARVGFBUYXPLBL-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 563.67, ALogP 3.81, HBA 8, HBD 2, PSA 115.73, QED 0.52
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CP(=O)(O)O)cc3)nc12
InChIKey: ZYBXKAHCMCUGJX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 401.41, ALogP 3.09, HBA 6, HBD 4, PSA 134.25, QED 0.33
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CC6(C5)CC(F)(F)C6)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: RBHURNWNTOIRLP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 559.54, ALogP 4.74, HBA 6, HBD 0, PSA 63.49, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: IQEIAIXWJHRRRI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 558.62, ALogP 5.9, HBA 8, HBD 4, PSA 135.09, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cnccn1)C(=O)C(F)(F)F
InChIKey: ZCGSWRQLEAVOJO-FIXSFTCYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 638.47, ALogP 4.12, HBA 6, HBD 3, PSA 130.15, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)OCCOCCn2cc(nn2)COc2cc(cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c2)OCc2cn(nn2)CCOCCOC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: PSRVWCBORZIYDW-TYNFAKEDSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3262.82
Compound (SMILES): CCc1c(-c2cc(OC)c3nc(N)ncc3c2)ccc(O)c1F
InChIKey: JMEBPFHEUOFDJD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.33, ALogP 3.29, HBA 5, HBD 2, PSA 81.26, QED 0.78
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3cnc(C(C)(C)C)s3)n2)cn1
InChIKey: NGXVBSIDRPTSOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 501.66, ALogP 5.57, HBA 8, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): O=C(O)c1cnc(SCCCCc2ccccc2)[nH]c1=O
InChIKey: MPSRPXNJOFBAEI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH using HLEVVKLLLEAGADVNAQDK-CONH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by RapidFire Mass spectrometry assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 304.37, ALogP 2.58, HBA 4, HBD 2, PSA 83.05, QED 0.47
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)CN)C(=O)N2
InChIKey: ATSVSZCAZDCSBA-ULYLZKHVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1690.67
Compound (SMILES): CN(C(=O)Cn1ccnc1)C(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ABNHYFNEPLHVLN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using quinidine as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.83, ALogP 3.78, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): O=c1cc(-c2ccccc2O)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: IWUGFBGXPBKZJD-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 427.89, ALogP 5.31, HBA 4, HBD 2, PSA 70.39, QED 0.41
Compound (SMILES): CC[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC[C@H](F)C1
InChIKey: XMYFZGVFGFLHPO-NBGIEHNGSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 557.59, ALogP 5, HBA 6, HBD 0, PSA 63.49, QED 0.38
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(OCC(=O)NCCCOCCOCCOCCCNC(=O)COc4ccc(-c5cc(C(F)(F)F)c6c(N)c(C(=O)Nc7ccc(F)cc7)sc6n5)cc4)c3C2=O)C1=O
InChIKey: RQYGIFGIMDHXOZ-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Inhibition of recombinant FOXM1-DBD (unknown origin) binding to DNA measured after 30 mins by biochemical EMSA assay
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 1036.03
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: AWMBFBCZLVOQAV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 227.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 497.49, ALogP 3.53, HBA 10, HBD 3, PSA 155.18, QED 0.3
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C2(c3ccc(Cl)cc3)CCCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: MZRZJBJXKAMOOZ-HJOGWXRNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 626.07, ALogP 3.77, HBA 6, HBD 4, PSA 133.83, QED 0.28
Compound (SMILES): C[C@@H]1CN(c2cc(C(F)(F)F)cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: UJTZZKXZUVOBOR-GOSISDBHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 597.66, ALogP 3.69, HBA 8, HBD 3, PSA 124.1, QED 0.42
Compound (SMILES): CN(C)C(=O)c1cccc(CNc2ccc3[nH]nc(C(=O)O)c3c2)c1O
InChIKey: PUWZKGYZKSIJKV-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.37, ALogP 2.28, HBA 5, HBD 4, PSA 118.55, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc1n2CC1CC1
InChIKey: JXLZXVRZRJJOGR-IYBDPMFKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent resonance energy transfer binding assay (1), that measures the binding of a fluorescently labeled probe molecule to the bromodomain protein. The bromodomain protein, fluorescent probe molecule (either a biotinylated histone peptide or a fluorescently labeled small molecule), and dose-responsed test compound are incubated together to reach thermodynamic equilibrium. In the absence of a test compound, the bromodomain and small molecule are bound, resulting in a high fluorescent signal. In the presence of a sufficient concentration of inhibitor, this intercation is disrupted resulting in a loss of fluorescent resonance energy transfer.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 500.6, ALogP 4.82, HBA 6, HBD 1, PSA 103.59, QED 0.42
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCC(O)(O)CC1
InChIKey: ZFTPJDBDDLNTOG-SHTZXODSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.45, ALogP 4.05, HBA 3, HBD 3, PSA 76.56, QED 0.53
Compound (SMILES): COc1cc2cn[nH]c2cc1-c1ccncc1
InChIKey: ZAZCOIYTMCGNEC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COc1ccc(OC)c(-c2nc(SCC(=O)c3ccc(Br)cc3)nc(Nc3cccc(S(N)(=O)=O)c3)c2C#N)c1
InChIKey: RTLLLWPCLIMSIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 640.54, ALogP 5.16, HBA 10, HBD 2, PSA 157.29, QED 0.13
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@H](C(N)=O)C2)CN3)c1F
InChIKey: PXARNQRUUMJVFN-CWKPULSASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation incubated for 30 mins followed by anti-CD3, biotinylated anti-SLP76 and TMB substrate addition measured after 3 hrs by ELISA assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.9, ALogP 2.77, HBA 5, HBD 3, PSA 114.34, QED 0.65
Compound (SMILES): CN1CCC[C@@H](Nc2ccn3ncc(C(=O)Nc4ccc(N5CCOCC5)cc4C(F)(F)F)c3n2)C1
InChIKey: VWRGSNABEXHYGJ-MRXNPFEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 264.2 nM (pChEMBL 6.579999923706055)
Descriptors: MW 503.53, ALogP 3.34, HBA 8, HBD 2, PSA 87.03, QED 0.55
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)[nH]n1
InChIKey: ZJNSFQCRAJSSCV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 461.57, ALogP 2.57, HBA 8, HBD 4, PSA 114.1, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)CC(=O)OC
InChIKey: KDUXVEZAWDQWNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 106.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 523.6, ALogP 2.37, HBA 12, HBD 3, PSA 138.77, QED 0.22
Compound (SMILES): CN(C)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: CVBIOKGKBZUACK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 445.51, ALogP 2.84, HBA 9, HBD 2, PSA 94.99, QED 0.48
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCN(C(=O)C4CCCC4)CC2)O3)cc1
InChIKey: GKMDEBOALXAQBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 2217 nM (pChEMBL 5.650000095367432)
Descriptors: MW 566.76, ALogP 5.86, HBA 5, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): COC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1ccc(OC)cc1
InChIKey: RYADGXVGFVFJNV-ACRUOGEOSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 571.98, ALogP 3.22, HBA 6, HBD 3, PSA 122.83, QED 0.36
Compound (SMILES): O=C(NCc1csc(/C(=N/O)Nc2cccc(Br)c2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: GDYLCEMCFOZIOT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 179.9 nM (pChEMBL 6.75)
Descriptors: MW 513.34, ALogP 6.1, HBA 4, HBD 4, PSA 85.75, QED 0.14
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CN[C@@H](CO)C(=O)O
InChIKey: WSTYBCHWQJAOGO-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.46, ALogP 3.27, HBA 5, HBD 3, PSA 91.68, QED 0.54
Compound (SMILES): CCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JRNQRHXJBOOOOV-ZHZXCYKASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.41, ALogP -2.09, HBA 8, HBD 5, PSA 168.41, QED 0.37
Compound (SMILES): CCC(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: XPZAONWNSIVPKB-IKHRJUQUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL21 using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1415.66
Compound (SMILES): CCNc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIKey: PWPVXXQGVNSOEC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 300.37, ALogP 4.11, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): CCC[C@@H](COc1ccc(F)c(C(N)=O)c1F)Nc1cccc(C(F)(F)F)c1
InChIKey: ZDQMKFRLFDWUNG-ZDUSSCGKSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ polymer assessed as dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 402.36, ALogP 4.74, HBA 3, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCC4CCNCC4)n3)cn2)CC1
InChIKey: GHGBMMYCFPSSHA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 60.64 nM (pChEMBL 7.21999979019165)
Descriptors: MW 478.52, ALogP 2.43, HBA 8, HBD 3, PSA 98.31, QED 0.58
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCCCNCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)c1O
InChIKey: ASFIQZWALJTDCY-PMERELPUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 649.28, ALogP 5.65, HBA 6, HBD 3, PSA 94.14, QED 0.17
Compound (SMILES): Cc1c(Nc2ncc3cccc(C4CC4)c3n2)cnn1C1CCOCC1
InChIKey: FQSXQNNVERFAFF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 349.44, ALogP 4.11, HBA 6, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): C#Cc1ccc2c(c1)[nH]c1ncnc(N(C)[C@H]3CCCN(CCC#N)C3)c12
InChIKey: VYWVFPWNSYBICQ-INIZCTEOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.45, ALogP 2.91, HBA 5, HBD 1, PSA 71.84, QED 0.73
Compound (SMILES): CC(=O)NC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIKey: AYRVYPOFYQSRNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 369.86, ALogP 3.38, HBA 4, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C(F)(F)F)cn5)CC4)ccc3C2=O)C(=O)N1
InChIKey: PTFUPKGEWHHRAS-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.49, ALogP 3.24, HBA 5, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): O=C(Nc1cccc(OCCC(O)C(F)(F)F)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: KHMJJCDFKOPYHL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 572.61, ALogP 3.14, HBA 8, HBD 4, PSA 141.09, QED 0.32
Compound (SMILES): CN1CCN(c2cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CC1
InChIKey: DKKCXBDBJNFTLB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.64, ALogP 3.27, HBA 8, HBD 1, PSA 103.01, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1
InChIKey: UREXBPDPETWRMQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.91, ALogP 3.69, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3ccc(C)cc3)n2)cc1
InChIKey: DWGMTMSGXVDYRD-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 20.88 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.63, ALogP 6.53, HBA 7, HBD 0, PSA 62.46, QED 0.19
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)c3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc1
InChIKey: AELXTZHCYXOOKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 515.62, ALogP 4.69, HBA 8, HBD 2, PSA 138.83, QED 0.2
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: NJJORCTUGBMWTN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 469.61, ALogP 4.44, HBA 6, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): COC(=O)c1ccc(CCNC(=N)N/N=C/c2c[nH]c3c(C)cc(C#N)cc23)cc1
InChIKey: XIVYUSRYHWXGLX-UVHMKAGCSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 402.46, ALogP 2.83, HBA 5, HBD 4, PSA 126.15, QED 0.22
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1
InChIKey: NSRJPHPTKYQXQV-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 562.81, ALogP 3.45, HBA 10, HBD 1, PSA 71.83, QED 0.34
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(Cl)c2)n1
InChIKey: LUQDHZQAFYVDMW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 320.78, ALogP 4.38, HBA 4, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): O=C(NCc1cocn1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: BZLITILEGSHQKP-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.44, ALogP 5.13, HBA 3, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): Clc1cccc(-c2coc3ncnc(N4CCOCC4)c23)c1
InChIKey: NJDHZRPOGWLTNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc(N4CC[C@@H](F)C4)cc3)C2)CC1
InChIKey: DMHUMQFYSYGSJQ-DIAVIDTQSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 426.49, ALogP 2.39, HBA 5, HBD 0, PSA 60.24, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3ccc(F)cc3)C2c2ccc(C(C)C)cc2)cc1
InChIKey: VNUMYIRSYAWPOC-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 13040 nM (pChEMBL 4.880000114440918)
Descriptors: MW 479.57, ALogP 5.58, HBA 4, HBD 1, PSA 74.68, QED 0.5
Compound (SMILES): C[C@H]1CCN(c2cccc(NC(=O)c3ncc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)C1
InChIKey: YBJXIJDIBJSLOX-SFHVURJKSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 479.63, ALogP 3.53, HBA 8, HBD 3, PSA 106.51, QED 0.55
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3n2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: SDAAXACYZBWYTQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.43, ALogP 2.86, HBA 8, HBD 1, PSA 121.31, QED 0.42
Compound (SMILES): CN(C(=O)Oc1ccccc1C(=O)NCCc1c[nH]c2ccccc12)c1ccccc1
InChIKey: AYUYMKYBDBAIQA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 413.48, ALogP 4.78, HBA 3, HBD 2, PSA 74.43, QED 0.48
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: CSANZLJSAQBTMB-LNNXQNCSSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 424.44, ALogP 2.28, HBA 9, HBD 3, PSA 120.34, QED 0.45
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccc(CO)c(C3CC3)n2)c1
InChIKey: PKMOIXOCOKJECD-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 391.48, ALogP 3.18, HBA 6, HBD 2, PSA 92.93, QED 0.65
Compound (SMILES): O=C(Cn1ccnc1)Nc1ccc(I)cc1
InChIKey: ZSRNULYVXWKHJI-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 327.12, ALogP 2.13, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccc1Cl
InChIKey: ZOYIGOHIUMPXRG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 459.86, ALogP 4.98, HBA 3, HBD 2, PSA 66.89, QED 0.44
Compound (SMILES): Cc1cc(Nc2ccc([N+](=O)[O-])cc2)nc(-n2nc(C)cc2C)n1
InChIKey: PMTSIKPZCPWBOM-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 3.24, HBA 7, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIKey: MUNFBYOTGGMQOS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal GST-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQSGFRKME-EDANS as fluorogenic substrate preincubated for 10 mins followed by compound addition and measured after 1 hr by FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 459.59, ALogP 4.94, HBA 4, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): CCNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Cl)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: KHBGXDWIVZWUNL-TWSMVNEUSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 472.91, ALogP 3.32, HBA 9, HBD 3, PSA 120.34, QED 0.39
Compound (SMILES): C[C@H]1Cn2cnc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1ccc(F)c(F)c1
InChIKey: OYDRJZKKQDYCNI-VHSXEESVSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 431.37, ALogP 3.28, HBA 4, HBD 2, PSA 79.26, QED 0.73
Compound (SMILES): CCOCC1(CNC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CC1
InChIKey: CWFDECAFHFZEMO-QAQDUYKDSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP 5.68, HBA 2, HBD 2, PSA 54.12, QED 0.46
Compound (SMILES): CCCCNc1nc(N)nc2ccc(CCc3ccc(C(=O)OC)cc3)nc12
InChIKey: YSYUODPJWTUHDB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 379.46, ALogP 3.39, HBA 7, HBD 2, PSA 103.02, QED 0.46
Compound (SMILES): Cc1cccc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)cn2)c1
InChIKey: GKEAKMQOWXSILN-GMCHKSTQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 541.7, ALogP 3.98, HBA 6, HBD 2, PSA 90.7, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: IGZGAQYMAUTRTP-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480.44, ALogP 4.39, HBA 5, HBD 0, PSA 76.57, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)c(OC)c1
InChIKey: DAYHACMYGOFQJX-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase I using DNA pBR322 as substrate assessed as DNA relaxation incubated for 45 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 70870 nM (pChEMBL 4.150000095367432)
Descriptors: MW 396.87, ALogP 5.66, HBA 4, HBD 2, PSA 59.59, QED 0.56
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-c4cn(C5CCCC5)c5c(N)ncnc45)c3)cc2n1
InChIKey: BMKWVYZQBRIKDX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.56, ALogP 5.36, HBA 8, HBD 2, PSA 103.77, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1
InChIKey: MLOKHGQUCOEVIY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human FMS (538 to end residues) using KKKSPGEYVNIEFG as substrate measured after 40 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 454.56, ALogP 2.31, HBA 8, HBD 3, PSA 122.47, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)no1
InChIKey: FWKUDSSRCGPUOL-HDJSIYSDSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 425.41, ALogP 5.68, HBA 3, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3COC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: PXAFKJKGJQUGAQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 548.62, ALogP 3.01, HBA 8, HBD 2, PSA 116.76, QED 0.54
Compound (SMILES): O=c1[nH]nc(-c2cc3ccccc3cn2)[nH]1
InChIKey: MZANHPSKQLIDSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 74.43, QED 0.64
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNCC1c1cc(F)cc(F)c1
InChIKey: YREPWTLQMVUUDR-SLJLDQLWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 563.65, ALogP 3.95, HBA 6, HBD 2, PSA 90.7, QED 0.5
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(C)(C)O)c(Cl)cn2)c1
InChIKey: AINFRUDSGCIIPZ-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.95, ALogP 4.2, HBA 7, HBD 2, PSA 92.93, QED 0.57
Compound (SMILES): CN1CC[C@H](CNCc2ccc(Cl)c3cccnc23)CC1=O
InChIKey: LODXNPITSUCBCC-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 317.82, ALogP 2.85, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C(CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: LNGVZKNBHLZMMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST fusion tagged human BTK expressed in baculovirus expression system using FAM-P2 peptide solution as substrate incubated for 10 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 3775 nM (pChEMBL 5.420000076293945)
Descriptors: MW 809.24, ALogP 3.71, HBA 13, HBD 5, PSA 223.04, QED 0.05
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(C4=CC5CC(CC6CCN(Cc7ccccc7)CC6)C(=O)C5C=C4)CC3)c2c1
InChIKey: VVTIKMWHTDZQOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 587.81, ALogP 6.17, HBA 5, HBD 1, PSA 66.37, QED 0.32