lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-n1ncc2c1CN(c1ccccc1)C2=O
InChIKey: IRVZUDJUKRUROZ-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 305.34, ALogP 3.04, HBA 4, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): c1cc(-c2cn(Cc3cnc4cc(CNCC5CCC5)[nH]c4c3)nn2)c2cn[nH]c2c1
InChIKey: DKZLJDUJVWNLTB-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 412.5, ALogP 3.64, HBA 6, HBD 3, PSA 100.1, QED 0.38
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COc3ccc4ccc(NCC5CC5)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: JBZXCVJMHBRIQH-PXOHRUDZSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 476.54, ALogP 2.39, HBA 10, HBD 4, PSA 140.57, QED 0.32
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: XDXZHIQVJAQRGY-DEOSSOPVSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 601.67, ALogP 1.95, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NCc3cccnc3)nc2)c1
InChIKey: PWNZBAASKKTHKD-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 315.34, ALogP 2.59, HBA 6, HBD 1, PSA 91.56, QED 0.73
Compound (SMILES): O=C(N1CCC(O)(Cn2cc(F)c(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: WWSRGKIXGLATGC-MLAKCTNMSA-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 544.67, ALogP 4.42, HBA 5, HBD 2, PSA 77.81, QED 0.51
Compound (SMILES): CC(=O)N(C)[C@@H]1CCN([C@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)C1
InChIKey: XHVWORJNXNUHPG-FGTMMUONSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.53, ALogP 3.21, HBA 3, HBD 2, PSA 68.44, QED 0.81
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: IOIAUTHANNJTPY-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 456.44, ALogP 5.79, HBA 3, HBD 1, PSA 43.26, QED 0.37
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(/C=C/C(=O)O)cc1
InChIKey: QZSNOYWWSMIMDW-NYYWCZLTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 435.49, ALogP 6.53, HBA 4, HBD 1, PSA 50.19, QED 0.35
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCC2
InChIKey: GGNSWSHWBNPNHR-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 424.61, ALogP 4.52, HBA 5, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CCN(CC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: QQZUXIPREWBYRJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 303.83, ALogP 4.86, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)C1CCCC1C
InChIKey: CKQCVWBSTGBKKE-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.61, ALogP 1.87, HBA 6, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): CC1c2cnc(C(O)c3cccc(N4CCN(C)CC4)c3)cc2CN1S(=O)(=O)c1ccc(-c2ncco2)c(F)c1
InChIKey: VEQOAIHWKHFNQV-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 563.66, ALogP 3.97, HBA 8, HBD 1, PSA 103.01, QED 0.38
Compound (SMILES): NC(=O)CNCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: PHFXFXHTZZXZSW-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 387.41, ALogP 3.82, HBA 2, HBD 3, PSA 70.91, QED 0.6
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)NC3CCCCC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: MDPRXNGQKGGOGF-RUZDIDTESA-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 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 555.72, ALogP 5.13, HBA 5, HBD 2, PSA 91.64, QED 0.4
Compound (SMILES): C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(-c4c(-c5nncn5C)cnn4C)c2)C3=O)C[C@H](C)O1
InChIKey: PTYALBUCQQVWSZ-HDICACEKSA-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 565.6, ALogP 4.67, HBA 8, HBD 0, PSA 81.31, QED 0.35
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(C3=CCNCC3)[nH]c2n1
InChIKey: DURVPEAYOPCPRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK-A using phosphorylated substrate in presence of ATP by microplate reader assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 522.58, ALogP 4.4, HBA 7, HBD 4, PSA 121.85, QED 0.27
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(C#N)CC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: PUEFUICNIKZWDQ-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 550.59, ALogP 4.24, HBA 7, HBD 0, PSA 87.28, QED 0.46
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccnc6)CC5)cc4)CC3)c2c1
InChIKey: UPMMDWKICAXXHN-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 560.75, ALogP 5.67, HBA 6, HBD 1, PSA 79.26, QED 0.25
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)[C@H](c2ccc(Cl)cc2)C2CCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: QDWSSGCLGMUOHT-JEQOYQROSA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 610.07, ALogP 4.87, HBA 5, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(CC6CCCCC6)CC5)cc4)CC3)c2c1
InChIKey: BUJHZQAFBFGPSM-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 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 593.86, ALogP 7.44, HBA 5, HBD 1, PSA 66.37, QED 0.17
Compound (SMILES): O=C(NCCO)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ZTYOBDGALJTOLJ-NNUKFRKNSA-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 404.39, ALogP 4.22, HBA 3, HBD 3, PSA 74.35, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C(C)C)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: SIOYZIUBBFMCAK-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 533.65, ALogP 4.63, HBA 6, HBD 2, PSA 94.64, QED 0.54
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(Br)cn12)c1ccc(Cl)cc1
InChIKey: IRJWKUZUBYYWLK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of human recombinant alpha4beta1delta GABAA receptor expressed in delta-HEK cells assessed as potentiation of GABA-induced response in presence of GABA EC20 by FMP assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.73, ALogP 5.73, HBA 4, HBD 1, PSA 46.4, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCCc5cccnc5)ccc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIKey: RQZREBGUWYXWLE-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 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 749.83, ALogP 6.32, HBA 12, HBD 1, PSA 146.73, QED 0.14
Compound (SMILES): CC(C)c1n[nH]c2nccc(-n3cnc(-c4cccnc4)c3)c12
InChIKey: YSZFOKSPOWYUHM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human HSP90-beta by fluorescence polarization competitive binding assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 304.36, ALogP 3.33, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CCC(=O)N(CC1(N2CCN(C)CC2)CCCCC1)c1ccccc1
InChIKey: JHOUTKHANFQIQK-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 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.52, ALogP 3.38, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: INPSGUFUHICSGX-GOSISDBHSA-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 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 479.59, ALogP 2.77, HBA 9, HBD 3, PSA 105.05, QED 0.48
Compound (SMILES): CCC(Cn1ccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: JQRCRQFMLHQPQB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 320.39, ALogP 4.21, HBA 4, HBD 2, PSA 58.28, QED 0.74
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2cccc(Br)c2)nc1Cl
InChIKey: HSIOMCDXMIYZNN-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 = 35790 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.67, ALogP 4.94, HBA 5, HBD 1, PSA 70.26, QED 0.62
Compound (SMILES): Cn1cc(-c2ccn(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)c(=O)c2)cn1
InChIKey: CHZHAIQKTRGWQI-FREGXXQWSA-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 530.67, ALogP 3.01, HBA 7, HBD 2, PSA 95.63, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)c(=O)c1=O
InChIKey: ICZWTHDURBBKJK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.55, ALogP 3.99, HBA 5, HBD 2, PSA 81.75, QED 0.59
Compound (SMILES): CC(C)(Nc1ncc(C(=O)N2CC3(CCOCC3)C2)cn1)c1cnccn1
InChIKey: ZAZCXKUHBDUQPR-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 368.44, ALogP 1.87, HBA 7, HBD 1, PSA 93.13, QED 0.88
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cc4c(cn3)OCCC4)ccc2F)[C@H]1F
InChIKey: LTQMLVAKQYOIKN-NHTJXEOOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wildtype APP assessed as reduction in amyloid beta 42 level incubated for 18 hrs by sandwich AlphaLISA assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 432.5, ALogP 3.8, HBA 6, HBD 2, PSA 89.6, QED 0.77
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)C3(C)COC3)cc2N2CCC3(CC2)CC3)c1
InChIKey: UKGYTKQAWYPQNZ-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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 575.75, ALogP 3.96, HBA 7, HBD 2, PSA 121.88, QED 0.51
Compound (SMILES): Cc1ccc(N(C)C2CNC2)cc1C(=O)N[C@H](C)c1nccc2ccccc12
InChIKey: KDSVZTQWKOOLMW-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 374.49, ALogP 3.44, HBA 4, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): COc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)ccc2n1
InChIKey: MNOLBKZWHWEHDH-JGHKVMFLSA-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 482.5, ALogP 2.91, HBA 7, HBD 1, PSA 97.55, QED 0.7
Compound (SMILES): CNCCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: IRKGQXHMYKLWGS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human hepatic CYP1A2 expressed in baculovirus insect cell expression system in presence of CEC substrate measured by fluorescence plate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.39, ALogP 1.95, HBA 5, HBD 2, PSA 75.5, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C3(C)CCCC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: VFTXGOAJIDJKPZ-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 519.69, ALogP 4.32, HBA 5, HBD 1, PSA 82.85, QED 0.64
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccccc3CN)nc12
InChIKey: JKNUFTLFBIQEOQ-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 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 336.44, ALogP 2.87, HBA 6, HBD 3, PSA 102.74, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)COC3CCC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: CDGNGVUMRVPJQG-UHFFFAOYSA-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 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 521.66, ALogP 3.31, HBA 6, HBD 1, PSA 92.08, QED 0.6
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nccc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DMYVADPKXVMAAT-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 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 441.44, ALogP 2.55, HBA 8, HBD 3, PSA 127.82, QED 0.51
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccc(Br)cc23)c1
InChIKey: ZXDXEDXMFBWELR-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 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 492.38, ALogP 4.6, HBA 7, HBD 2, PSA 84.83, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2cc(=O)[nH]c3c(-c4ccc(Cl)c(Cl)c4)c(C4CC4)nn23)c(OC(=O)[C@@H](N)CCCCN)c1
InChIKey: BTQODWUMTAYHGW-NRFANRHFSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 565.46, ALogP 4.77, HBA 8, HBD 3, PSA 152.29, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)nc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: IUADHKDHFGWPOV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 512.49, ALogP 4.99, HBA 6, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccncc2)nc1
InChIKey: GXQSFAKWSOCGCB-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 492.54, ALogP 3.74, HBA 9, HBD 1, PSA 120.6, QED 0.36
Compound (SMILES): CC(C)Nc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIKey: YWJWDUDJFCEAHB-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 269.31, ALogP 2.13, HBA 4, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4ccc([N+](=O)[O-])cc4)sc(=S)n3c2c1
InChIKey: NMAZSUACZKQDNE-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 456.46, ALogP 3.52, HBA 9, HBD 2, PSA 135.81, QED 0.21
Compound (SMILES): Cc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIKey: OMRCZUXUJTVDIM-ROUUACIJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 471.56, ALogP 3.58, HBA 8, HBD 1, PSA 119.67, QED 0.62
Compound (SMILES): CCc1cc(NCCN(C)C)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)n3)cc2n1
InChIKey: NDBAKJFFGXQJAD-UHFFFAOYSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 483.58, ALogP 3.46, HBA 10, HBD 2, PSA 119.9, QED 0.32
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccccc2NC(=O)c2ccccc2)cc1
InChIKey: PUHJRYAQDJZLSA-NTCAYCPXSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.44, ALogP 5.18, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(NCC(O)CO)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: DOIBOGJBSDSIFC-OCMUEFOESA-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 434.41, ALogP 3.58, HBA 4, HBD 4, PSA 94.58, QED 0.48
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC3(c4ccccc4)C(C1)C3(F)F)C2
InChIKey: CZNDCKHIMYPXHJ-MTRHIFGBSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL expressed in human HeLa cells assessed as amount of cleaved glycerol measured after 1 hrs by flow through assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 362.38, ALogP 2.31, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=c1nc(Oc2ccccc2)c2ccc(Cl)cc2[nH]1
InChIKey: XYQOJIFYYGCNCC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.69, ALogP 3.37, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): O=C(NCCO)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: KXJAITYXUIRBHQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human hepatic CYP1A2 expressed in baculovirus insect cell expression system in presence of CEC substrate measured by fluorescence plate reader assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.35, ALogP 1.72, HBA 5, HBD 2, PSA 83.7, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCN)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: DPDXIVIMCXUGPK-WJSWYMBPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 968.91, ALogP -3.34, HBA 15, HBD 13, PSA 423.76, QED 0.03
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4cccc(CN(C)C)c4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: FGZCLHINZBWLRN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.74, ALogP 4.69, HBA 7, HBD 2, PSA 111.71, QED 0.39
Compound (SMILES): Cc1c[nH]nc1-c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O
InChIKey: YCNCRJTXQCPWIF-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 480.49, ALogP 5.04, HBA 5, HBD 1, PSA 79.7, QED 0.43
Compound (SMILES): CNc1ccnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
InChIKey: DXCQCQQVFIQCLH-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 3.36, HBA 7, HBD 2, PSA 84.73, QED 0.65
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: IIRZCWUQUBSIPF-ZZTFNPIZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK cells by radioligand completion assay relative to control
Measurement: Ki = 508.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 384.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.79, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: GHZYGSCCYQLHKJ-WOZUAGRISA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 438.59, ALogP 3.27, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cnn2ccc(N3CCC[C@@H](N)C3)nc12
InChIKey: JPYUNASOLYOJCC-QGZVFWFLSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.57, ALogP 1.67, HBA 9, HBD 2, PSA 104.26, QED 0.59
Compound (SMILES): CC(C)c1ccc(Oc2ccc(O)c(O)c2)c(-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: GTAPOCLCKPLCQX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 636.58, ALogP 7.15, HBA 7, HBD 5, PSA 136.99, QED 0.09
Compound (SMILES): O=C(C(O)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: GNKFHSPXHFVKEO-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.49, ALogP 1.33, HBA 6, HBD 1, PSA 96.38, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(OC(F)F)C2)n1
InChIKey: ZMFOPZJEEZLZEA-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 566.63, ALogP 2.58, HBA 9, HBD 3, PSA 136.99, QED 0.4
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(CN2C(=O)CC2c2ccccc2)C2(CCCC2)C1
InChIKey: PYWSEKHDBZGLEC-IMHYJWESSA-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 452.52, ALogP 4.07, HBA 3, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JMPBYHWIJHABFL-OXVZNCNTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1521.8
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccccc2C)cc(OC)c1O
InChIKey: RTAYIAVKTZIRRW-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 342.39, ALogP 3.52, HBA 5, HBD 1, PSA 64.99, QED 0.62
Compound (SMILES): CN(CCO)c1ccc2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: RHARXRRWIJJDNO-UHFFFAOYSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 521.59, ALogP 3.35, HBA 11, HBD 2, PSA 133.03, QED 0.31
Compound (SMILES): COc1cccc2c1CN(Cc1cc3c(c(C(F)(F)F)c1)CN(c1cccc(C4(Cc5nncn5C)COC4)c1)C3=O)C2
InChIKey: NXIPPEDWUYYONT-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 589.62, ALogP 5.03, HBA 7, HBD 0, PSA 72.72, QED 0.3
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCOCC4)C3)[nH]c12
InChIKey: JEABPUKFLIDJEN-CABCVRRESA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 359.45, ALogP 2.99, HBA 3, HBD 2, PSA 57.36, QED 0.89
Compound (SMILES): O=C(NC/C(F)=C1\CCCc2cnn(-c3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: VAEWFQCITXBDBC-PEZBUJJGSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 583.42, ALogP 5.96, HBA 6, HBD 2, PSA 93.09, QED 0.36
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: JUHOFPRGVXWYBM-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 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 324.38, ALogP 4.44, HBA 4, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): COc1cc(C2(C(=O)NCc3ccc4[nH]cnc4c3)CC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: YSUKVNMCOALXOQ-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 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.59, ALogP 4.3, HBA 6, HBD 3, PSA 115.15, QED 0.27
Compound (SMILES): O=C(CCC(=O)N1CCc2ccccc21)OCC(F)F
InChIKey: ZBGADGOMZKMKIY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Covalent inhibition of glycosylated Notum 1 (unknown origin) using OPTS as reporter substrate incubated for 40 mins by microplate reader based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.27, ALogP 2.16, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIKey: WWEJTDIMOQEDOI-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 524.64, ALogP 2.08, HBA 6, HBD 1, PSA 107.1, QED 0.58
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2ccc3cccc(F)c3n2)c1
InChIKey: HYKQHZNSFPXBGH-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 408.46, ALogP 4, HBA 7, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): CO[C@@H](c1ccc(C)cc1)c1nc2ccccc2[nH]1
InChIKey: OCTWLEJGLMBXCM-HNNXBMFYSA-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 = 821000 nM (pChEMBL 3.0899999141693115)
Descriptors: MW 252.32, ALogP 3.61, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): O=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3ccccc23)C1
InChIKey: CLEWFGBKGLPWLT-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 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.29, ALogP 4.07, HBA 3, HBD 2, PSA 68.69, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2nc(Cc3ccccc3)no2)cc(OC)c1O
InChIKey: QXSPXAKACWHJQF-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.36, ALogP 3.55, HBA 6, HBD 1, PSA 77.61, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RLWGJKYEJBSBDL-UICZIBORSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Displacement of labeled peptide from human His-tagged SHP2 N-SH2 domain (2 to 111 residues) expressed in Escherichia coli (DE3) Rosetta2 competent cells assessed as dissociation constant by fluorescence anisotropy assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1172.2
Compound (SMILES): NCc1n[nH]c(=O)c2ccc(-c3cnsc3)cc12
InChIKey: LMCPTHXQJRIIJO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 co-complexed with MEP50 in absence of MTA using biotin labelled histone H4 peptide (1 to15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 258.31, ALogP 1.51, HBA 5, HBD 2, PSA 84.66, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: QADDVLGUGQIQSK-MLLHWJJZSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards GIP receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3344.83
Compound (SMILES): Cc1c(COc2ccc(CNCCO)n3cnnc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: BUFNCTJAHUCPPU-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) binding
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 446.51, ALogP 3.14, HBA 8, HBD 2, PSA 90.14, QED 0.4
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc(F)cc1
InChIKey: BQPVWJGTRGSJEM-VXLYETTFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.44, ALogP 4.32, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): COc1ccc(N2C[C@@H]3C[C@H]2CN3CCn2c(=O)cnc3c(-c4ccc(C)o4)nc(N)nc32)cc1
InChIKey: CUZJYJCDTLGEOB-ROUUACIJSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.54, ALogP 2.31, HBA 10, HBD 1, PSA 115.54, QED 0.45
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(CCCC(F)F)C3)cc2oc1=O
InChIKey: KUHCABBCAHJPQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.45, ALogP 4.55, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): Cc1nc(N)c2c(C#N)c(-c3cccc(F)c3F)[nH]c2n1
InChIKey: BEGUUMOKKGMCFT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 285.26, ALogP 2.67, HBA 4, HBD 2, PSA 91.38, QED 0.72
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)c1
InChIKey: BLLYDXOGWVQJBD-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 536.64, ALogP 3.94, HBA 9, HBD 1, PSA 114.51, QED 0.22