lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PXJXLYRJAGOTQU-RMDSEJHCSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor (unknown origin) assessed as binding constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccc(Br)cc1
InChIKey: ZZVNUGFSVSEWAP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 418.31, ALogP 4.83, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)OCS[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(SCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: AHDOYBXQIUSLFF-OHZGCLDASA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 922.82, ALogP 4.9, HBA 24, HBD 2, PSA 281.36, QED 0.14
Compound (SMILES): CC(C)(C)c1nc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cs1
InChIKey: IEHXPBDDBXFKDH-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 480.63, ALogP 3.58, HBA 6, HBD 1, PSA 82.61, QED 0.68
Compound (SMILES): COc1cccc(-n2[se]c3ccccc3c2=O)c1
InChIKey: KBYCKXXXKHZZIE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of GST-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 using Dabcyl-Val-Asn-Ser-Thr-Leu-Gln-Ser-Gly-Leu-Arg-Lys-EDANS as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 304.21
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3[nH]nc4c3OCCC4)c2)COC1
InChIKey: SFROKMFLHFAVAZ-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 394.44, ALogP 1.63, HBA 7, HBD 2, PSA 106.95, QED 0.68
Compound (SMILES): Nc1ncnc2c1c([C@H]1CCCO1)cn2-c1cncc(COc2ccc3ccc(N4CCC4)nc3c2)c1
InChIKey: RNODSVXHVZCKSE-XMMPIXPASA-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 493.57, ALogP 4.59, HBA 9, HBD 1, PSA 104.21, QED 0.37
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccncc2)cc1C(F)(F)F
InChIKey: UJFBQMHGCCSHRP-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.4, ALogP 4.91, HBA 3, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIKey: BWKHWYVWHZQWKQ-ROLZWKQRSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 897.09, ALogP 6.77, HBA 11, HBD 3, PSA 179.04, QED 0.07
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC3COC3)nc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: XWTBKOVWSXOCOV-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 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 493.61, ALogP 2.85, HBA 9, HBD 2, PSA 104.74, QED 0.63
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cn(C6CCC6)nn5)CC4)ccc3C2=O)C(=O)N1
InChIKey: XJNINVLKRMVWLF-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 462.55, ALogP 2.14, HBA 7, HBD 1, PSA 100.43, QED 0.68
Compound (SMILES): Cc1ncc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cn1
InChIKey: VJBSVIKPCNNFEK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 407.48, ALogP 5.22, HBA 7, HBD 2, PSA 99.41, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2)cc1
InChIKey: JQJSHXYMNKQVGT-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 = 85690 nM (pChEMBL 4.070000171661377)
Descriptors: MW 352.82, ALogP 5.34, HBA 3, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3F)ccc12
InChIKey: VYGKFZCWJVTLRV-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 356.35, ALogP 3.76, HBA 4, HBD 1, PSA 76.74, QED 0.7
Compound (SMILES): CCN(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(OC)cc(C)[nH]c1=O)CCN2C)C1CCOCC1
InChIKey: YBPNJVZRYWICPU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 523.46, ALogP 4.1, HBA 6, HBD 1, PSA 78.11, QED 0.61
Compound (SMILES): CCc1cccc(C(=O)Nc2cc([C@H](C)Sc3nncn3C)ccn2)n1
InChIKey: YEZMQNPTCDRIOH-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 368.47, ALogP 3.27, HBA 7, HBD 1, PSA 85.59, QED 0.67
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@]3(O)C[C@H]4CC[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FDICBXOKCHRLGB-VOKYQHOCSA-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 517.55, ALogP 6.85, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cn(C)nc3C(F)(F)F)nc2n1C
InChIKey: OMCQJTRDERMTMZ-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 419.42, ALogP 2.91, HBA 9, HBD 2, PSA 113.61, QED 0.67
Compound (SMILES): COc1cc(C2(C(=O)NCc3ccc4[nH]cnc4c3)CCCC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: KOOLZYIXOJUTEA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 513.64, ALogP 5.08, HBA 6, HBD 3, PSA 115.15, QED 0.24
Compound (SMILES): CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: QUQJUXQLGORBFO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 461.56, ALogP 4.44, HBA 5, HBD 0, PSA 72.91, QED 0.64
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(S(C)(=O)=O)n2)c1
InChIKey: WVLHZPWMHAQGMA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 417.52, ALogP 2.72, HBA 8, HBD 1, PSA 106.84, QED 0.61
Compound (SMILES): O=C(NC1CC1)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: KMNLZPWJCRNINM-YGUOUDRMSA-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 400.4, ALogP 5.39, HBA 2, HBD 2, PSA 54.12, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccc(Cl)c6)CC5)cc4)CC3)c2c1
InChIKey: NANNJRIDPXNQMG-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 622.26, ALogP 7.71, HBA 5, HBD 1, PSA 66.37, QED 0.13
Compound (SMILES): Cc1c(Nc2ncc3ccc(C4CCN(C5COC5)CC4)cc3n2)cnn1C1CCOCC1
InChIKey: ILKCNWGFUCWULJ-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 448.57, ALogP 3.81, HBA 8, HBD 1, PSA 77.33, QED 0.64
Compound (SMILES): C[C@H](O)CNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: KFSGNVPCWHTYCZ-IBGZPJMESA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 512.68, ALogP 4.22, HBA 7, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cccc2[nH]ncc12
InChIKey: AKIVSLZCEDMGSK-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 387.49, ALogP 3.86, HBA 3, HBD 4, PSA 85.6, QED 0.39
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(NCc4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: KVGSIEKQTSJHLC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 461.39, ALogP 3.97, HBA 6, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1)c1ccccc1
InChIKey: IVVZFDORCHYKRJ-HSGLFRJESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 555.72, ALogP 4.93, HBA 5, HBD 1, PSA 82.85, QED 0.45
Compound (SMILES): CO[C@@H](c1ccc2ccccc2c1)c1nc2ccc(C(=O)O)cc2[nH]1
InChIKey: KDXSNPORUZKDLF-SFHVURJKSA-N
Target: Mixed lineage kinase domain-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB16
Assay: Binding affinity to MLKL N-terminal executioner domain (2 to 154 residues)(unknown origin) assessed as dissociation constant by TROSY-HSQC NMR titration analysis
Measurement: Kd = 352000 nM (pChEMBL 3.450000047683716)
Descriptors: MW 332.36, ALogP 4.15, HBA 3, HBD 2, PSA 75.21, QED 0.59
Compound (SMILES): Cc1c(Nc2nc3ccccc3s2)ccc(Cl)c1CN1CCN(C(=O)C2CCCC2)CC1
InChIKey: RFEQGDKFYFYIIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 469.05, ALogP 5.84, HBA 5, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)n1
InChIKey: KZSBXIOYDMJICI-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 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 515.24, ALogP 5.86, HBA 4, HBD 1, PSA 63.15, QED 0.44
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccc(Cl)cc1)CC2=O
InChIKey: WETLIVSWXVAAME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 358.82, ALogP 5.1, HBA 4, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): Cc1cnn(C[C@H](C)NCc2cccc(OCc3ccccn3)c2)c1
InChIKey: LDGOKMNESBQTRG-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 100 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 336.44, ALogP 3.34, HBA 5, HBD 1, PSA 51.97, QED 0.69
Compound (SMILES): COc1cc2ncn(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)c(=O)c2cc1OC
InChIKey: RZHRFXLIUZVVBK-BPADPFCFSA-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 6.300000190734863)
Descriptors: MW 525.69, ALogP 4.54, HBA 7, HBD 1, PSA 93.89, QED 0.57
Compound (SMILES): O=C(Nc1cccc(N2CCOCC2)n1)c1ccc([C@](O)(CO)C(F)(F)F)nc1N1CCC2(CC1)CC2
InChIKey: LXBQBHZVCOAZMX-XMMPIXPASA-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 = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 521.54, ALogP 2.69, HBA 8, HBD 3, PSA 111.05, QED 0.53
Compound (SMILES): CCc1ccc(F)c(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c1
InChIKey: SMUQLRPBIZRLKK-XMMPIXPASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 408.52, ALogP 4.62, HBA 5, HBD 2, PSA 61.28, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5cc(-c6ccncc6)ccc5o4)n3)cc1)CC2
InChIKey: QYQIEUASJLPQST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 765.83, ALogP 6.39, HBA 13, HBD 1, PSA 155.96, QED 0.15
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3cnccc3n2)cc1
InChIKey: KTHGPIVWJXBLBZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 2.2, HBA 5, HBD 3, PSA 96.01, QED 0.44
Compound (SMILES): CN(CC(O)CO)C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: DBASHGPPTLVNMD-KDMJMNFUSA-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 432.44, ALogP 3.56, HBA 3, HBD 3, PSA 76.56, QED 0.56
Compound (SMILES): O=C1CCCCCCCCOC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1
InChIKey: RDZIPDHEUKVJNQ-YTCPBCGMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.73, ALogP 3.93, HBA 5, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CCC/C=C/COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: JROKAQXRRDBJHE-MXOLGDJISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.77, ALogP 0.27, HBA 7, HBD 5, PSA 189.03, QED 0.26
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: XDSAWOBTRQRFHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 450.44, ALogP 4.24, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): CN1CC2CN(c3cccc(C(O)C(=O)N4CC5=C(C4)CN(S(=O)(=O)c4ccc6c(c4)OCCO6)C5)c3)CC2(F)C1
InChIKey: RUQHLNDQYSTVKA-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 584.67, ALogP 1.42, HBA 8, HBD 1, PSA 102.86, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2nnc(-c3cccnc3)s2)C(c2ccccc2Cl)N=C(Nc2nc3cc(F)ccc3o2)N1
InChIKey: JDUPMXVKMBTMLH-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 561, ALogP 5.56, HBA 10, HBD 3, PSA 130.22, QED 0.25
Compound (SMILES): COc1nc2ccccc2cc1-c1n[nH]c(=O)[nH]1
InChIKey: NMLLBKCJSGEWBD-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 242.24, ALogP 1.32, HBA 4, HBD 2, PSA 83.66, QED 0.71
Compound (SMILES): O=C(N1CCCC2(CC2)C1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: IEGHOPASHKIVIS-UHFFFAOYSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.62, ALogP 3.9, HBA 5, HBD 1, PSA 78.67, QED 0.73
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: MEATYEDNDDEZOE-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 502.92, ALogP 5.41, HBA 8, HBD 3, PSA 134.69, QED 0.24
Compound (SMILES): Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCCC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: ZKIJKNZWIUXYRA-QHCPKHFHSA-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 529.54, ALogP 4.57, HBA 6, HBD 0, PSA 63.49, QED 0.44
Compound (SMILES): COc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCc1ccnc(N)c1
InChIKey: ZKQQSMYYXNDQLF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.51, ALogP 3.01, HBA 7, HBD 3, PSA 116.32, QED 0.43
Compound (SMILES): COC(=O)CCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: PQWOHLYULIPIKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 464.47, ALogP 4.33, HBA 5, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(Cl)cc12)N[C@H]1CCNC1=O
InChIKey: FCUQQHJZRQGYQD-KRWDZBQOSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 417.84, ALogP 3.7, HBA 2, HBD 3, PSA 73.99, QED 0.59
Compound (SMILES): Fc1ccc(CNc2nc(N3CCN(C4CCCC4)CC3)c3ncn(CCCN4CCCC4)c3n2)cc1
InChIKey: SZTNHFBQLMOKHK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 506.67, ALogP 4.13, HBA 8, HBD 1, PSA 65.35, QED 0.47
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIKey: BTGKONUBBUHPMC-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.52, ALogP 3.46, HBA 7, HBD 2, PSA 102.93, QED 0.47
Compound (SMILES): COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C
InChIKey: GPRJWCWQZWIKKB-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 275.35, ALogP 4.73, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Cc1cc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H]2C(=O)NC[C@H]2O)ccc1F
InChIKey: NVJHULOGABHXHK-NQIIRXRSSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 395.43, ALogP 2.19, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: OKSLVYZFDJZGSH-UHFFFAOYSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 574.63, ALogP 4.32, HBA 8, HBD 1, PSA 135.22, QED 0.34
Compound (SMILES): Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](COc2ccc3ccc(N4CCC4)nc3c2)O1
InChIKey: FPDWLBGIDHKTET-QKNQBKEWSA-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 432.48, ALogP 2.5, HBA 9, HBD 2, PSA 111.55, QED 0.49
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccon3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: QRZWTKSLSVVNHS-AWEZNQCLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at P2X3 receptor (unknown origin)
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 497.9, ALogP 2.77, HBA 9, HBD 2, PSA 144.71, QED 0.38
Compound (SMILES): O=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: SMTOYENNQLJQPQ-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.87, ALogP 5.3, HBA 5, HBD 2, PSA 93.09, QED 0.44
Compound (SMILES): O=C(O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)O
InChIKey: YDQPNULSNGANTG-IJIVKGSJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length HDAC2 preincubated for 20 mins with DTT followed by enzyme addition and measured after 10 mins by Glo-luminescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.46, ALogP 1.93, HBA 6, HBD 4, PSA 115.06, QED 0.23
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2(C)CCOCC2)O3)cc1
InChIKey: CVQCTRJKKYLEEQ-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 485.65, ALogP 5.25, HBA 5, HBD 0, PSA 72.91, QED 0.54
Compound (SMILES): Cn1nccc1-c1nc2c(-c3ccc(=O)n(C)c3)cnc(N)n2n1
InChIKey: QHXSKQBRFSNNMC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human recombinant A1 adenosine receptor expressed in CHO cells incubated for 60 mins by radioligand binding competition assay
Measurement: Ki = 2973 nM (pChEMBL 5.53000020980835)
Descriptors: MW 322.33, ALogP 0.47, HBA 9, HBD 1, PSA 108.92, QED 0.57
Compound (SMILES): O=C1CCC(N2Cc3cc(C4=CCN(Cc5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIKey: QRWDIFDTPZXIKO-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 401.47, ALogP 2.35, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CCO1
InChIKey: OINWJCLJWVLZEZ-GOSISDBHSA-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 541.57, ALogP 3.73, HBA 7, HBD 0, PSA 72.72, QED 0.47
Compound (SMILES): NC(=O)C(CO)NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: LYYRCFQLSIHZSG-GTKHYJCHSA-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 431.41, ALogP 2.71, HBA 3, HBD 4, PSA 108.21, QED 0.48
Compound (SMILES): CCNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: MNZKMXOYJBDBSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 275.78, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CCCC1CCc2cc(OC)ccc2C1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: FNRWDDYLZWKWJU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.42, ALogP 4.24, HBA 3, HBD 2, PSA 71.19, QED 0.78
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)N[C@@H](C)c4ccccc4)cc3)n2)[nH]n1
InChIKey: HUKBYXMOKZZMBX-NRFANRHFSA-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 = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 525.66, ALogP 4.17, HBA 8, HBD 4, PSA 114.1, QED 0.26
Compound (SMILES): CCc1cc(N2CCOCC2)c2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: JNWGFDMDUSPFOQ-NDEPHWFRSA-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 551.65, ALogP 4.78, HBA 10, HBD 1, PSA 113.44, QED 0.31
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: CNYZYDUBGMRAFP-XLIONFOSSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 381.41, ALogP 1.88, HBA 3, HBD 4, PSA 94.22, QED 0.54
Compound (SMILES): CCc1cc(N)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: CDXNONFWBMSEDD-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 411.47, ALogP 3.67, HBA 8, HBD 2, PSA 117.76, QED 0.45
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: FMMABAYADZTYCZ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 19310 nM (pChEMBL 4.710000038146973)
Descriptors: MW 571.04, ALogP 4.98, HBA 8, HBD 3, PSA 121.09, QED 0.31
Compound (SMILES): COc1ccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)cc1
InChIKey: GEBYDYCQGUCAAV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.94, ALogP 3.89, HBA 5, HBD 3, PSA 92.35, QED 0.43
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2[nH]c(=O)n3Cc2ccccc2)o1
InChIKey: QJCIJBBTTGKSQT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 321.34, ALogP 2.32, HBA 6, HBD 2, PSA 102.73, QED 0.6
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2c(Cl)cc(-c3ccccc3)cc2Cl)C(=O)O)c1
InChIKey: MXKKJWZHRYOVNH-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 571.42, ALogP 2.69, HBA 5, HBD 7, PSA 186.5, QED 0.14
Compound (SMILES): O=C(CCc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2ccccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: YLTJKCYYVVFWOH-XLIONFOSSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 447.41, ALogP 2.64, HBA 4, HBD 4, PSA 103.45, QED 0.47
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCCNC(=O)c2ccc(C(=O)NCCNC(=O)CCNC(=O)CCCCC[N+]3=C(/C=C/C=C/C=C4/N(C)c5ccc(S(=O)(=O)O)cc5C4(C)C)C(C)(C)c4cc(S(=O)(=O)[O-])ccc43)cc2)c1=O
InChIKey: PIPPQJACSNUSCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1271.57
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(-c4ccccc4)c(C)c3)o2)cc1
InChIKey: GULRXEVWSABIBR-UHFFFAOYSA-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 pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 5.46, HBA 5, HBD 1, PSA 60.18, QED 0.51
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccncc3c2)[C@@H](O)[C@H]1O
InChIKey: YEWZIDPJXUYRID-OBZTUIKSSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.46, ALogP 2.48, HBA 7, HBD 3, PSA 110.08, QED 0.49
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC[C@@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: MVFYKBSJLTWLFD-VQIMIIECSA-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 501.53, ALogP 4.88, HBA 5, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(CCO4)C3)c12
InChIKey: JXTVXDHMPAEJFF-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.45, ALogP 3.24, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1cnc(Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)nc1
InChIKey: KVUFMEHLPKPZNR-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 560.62, ALogP 0.84, HBA 12, HBD 2, PSA 164.82, QED 0.42
Compound (SMILES): Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc21
InChIKey: MKORNWSZQOBYJM-INIZCTEOSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of C-terminal His-tagged human MTHFD2 (36 to 350 residues) expressed in insect cells using tetrahydrofolate as substrate preincubated for 10 min in presence of NAD+ followed by addition of substrate and further incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.31, ALogP 2.1, HBA 7, HBD 3, PSA 147.7, QED 0.42
Compound (SMILES): CCC(=O)N(CC1(N2CC3CN(Cc4ccccc4)CC3C2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: ICOVWBMVDQFOOY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.61, ALogP 4.46, HBA 5, HBD 0, PSA 48.91, QED 0.54
Compound (SMILES): C[C@@H](CO)NC(=O)N[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: VYCSVBYRSZPMGI-RBOXIYTFSA-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 417.43, ALogP 4.18, HBA 2, HBD 4, PSA 77.15, QED 0.5
Compound (SMILES): O=C(C(O)c1cccc2c1CN(C1CC1)C2)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: PCAMPXFBAPVKDL-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 523.61, ALogP 1.81, HBA 7, HBD 1, PSA 99.62, QED 0.6
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: KIXYTDRUAOYHDW-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 341.43, ALogP 4.3, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CF)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)c1
InChIKey: RMSZBPNNEUJSIB-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 531.65, ALogP 3.92, HBA 7, HBD 2, PSA 103.87, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccc(F)cc1
InChIKey: ADUZPUBVSIMFQU-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.4, ALogP 4.47, HBA 3, HBD 2, PSA 66.89, QED 0.45
Compound (SMILES): NCCCC[C@H](N)C(=O)Oc1ccccc1-c1cc(=O)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12
InChIKey: XGGFEUOWSNBQEE-DEOSSOPVSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 556.07, ALogP 4.96, HBA 7, HBD 3, PSA 128.5, QED 0.13
Compound (SMILES): Cc1cc(Nc2ncnc3cc(NS(=O)(=O)CCO)cc(N4CCC5(CC4)CC5)c23)nc(N2CCC(F)(F)CC2)c1
InChIKey: PSAKRWSMDSGLSZ-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 587.7, ALogP 4.43, HBA 9, HBD 3, PSA 123.58, QED 0.35