lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1CCCCCC/C=C/CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LFVJCPPNMOSTBP-LOIVHZOFSA-N
Target: Beclin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14457
Assay: Binding affinity to Beclin 1 coiled coil domain (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 3572.34
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(C(F)(F)F)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1
InChIKey: JOLWFZLCNPUDGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 622.08, ALogP 6.1, HBA 8, HBD 2, PSA 76.63, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(CO)CO)nc2N2CCC3(CC2)CC3)c1
InChIKey: LDKIRCKTZQNVIA-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 531.68, ALogP 2.56, HBA 8, HBD 5, PSA 143.89, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)cc1
InChIKey: MPKVIIWHFHQFCX-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.44, ALogP 3, HBA 8, HBD 2, PSA 132.86, QED 0.45
Compound (SMILES): Cc1c(Cl)cc(N2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)CC2)cc1Cl
InChIKey: HKYIVHLRSLTYKM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.24, ALogP 1.64, HBA 4, HBD 2, PSA 89.27, QED 0.83
Compound (SMILES): C=CC(=O)NCCN1C(=O)CC(c2ccccc2)Sc2ccccc21
InChIKey: AOXVBJYTWMVMNX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.46, ALogP 3.56, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cc1cccc2nc(C(=O)Nc3cccc([C@H](C)Sc4nncn4C)c3)ccc12
InChIKey: OGHJCULSZIREOL-HNNXBMFYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.51, ALogP 4.78, HBA 6, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1ccc2c(c1)CCN([C@H](CO)c1cccc(Cl)c1)C2=O
InChIKey: JKFLWJPNOQTXIR-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 488.98, ALogP 4.31, HBA 7, HBD 2, PSA 96.17, QED 0.42
Compound (SMILES): O=C(NCCc1c(F)cc(F)cc1F)Nc1ccc(Cl)cc1
InChIKey: WWGUHTUUEIFLFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.72, ALogP 4.12, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): C[C@@H](OC(=O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12)C(F)(F)F
InChIKey: YOUYXLLJMMDQQG-SNVBAGLBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 466.8, ALogP 4.17, HBA 7, HBD 1, PSA 98.73, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(=O)(=O)NC(C)(C)CO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: FNCWMHQYEJWHSA-HXUWFJFHSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 557.72, ALogP 2.99, HBA 8, HBD 3, PSA 124.1, QED 0.45
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCC(F)(F)C3)c12
InChIKey: MBGINKNHKGXQNY-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.42, ALogP 4.1, HBA 5, HBD 3, PSA 85.94, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cn(C[C@@]2(O)CCN(C(=O)[C@H](CO)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: KFOBBIDJTVSUCV-UKJJDJLKSA-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 551.73, ALogP 3.79, HBA 6, HBD 2, PSA 103.08, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2C#N)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UZYHEUBCRKZKIA-SARDKLJWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1515.77
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N3CCCC3)ncnc12
InChIKey: CGXPIUWTBYSLSS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 284.39, ALogP 3.46, HBA 5, HBD 0, PSA 41.91, QED 0.69
Compound (SMILES): c1ccc2oc(-c3csc(C4CCN(Cc5nc6cnccc6[nH]5)CC4)n3)cc2c1
InChIKey: JSRSTHPRYBNVDX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.52, ALogP 5.21, HBA 6, HBD 1, PSA 70.84, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)OC(C)(C)C
InChIKey: ZOTJPWIOCKAMRG-MKICQXMISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.67, ALogP 4.45, HBA 8, HBD 2, PSA 93.06, QED 0.18
Compound (SMILES): CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)cnc2n1
InChIKey: KNBRDCLMBKUHMX-CKAQCJTGSA-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 499.56, ALogP 3.02, HBA 8, HBD 1, PSA 101.21, QED 0.5
Compound (SMILES): O=C(CSc1nccn1-c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: HCOPFAJOEAJOPV-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.27, ALogP 5.05, HBA 4, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: QOCXPEAUSNABAE-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 436.41, ALogP 3.85, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2cnn([C@H](C)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)noc1-c1ccccn1
InChIKey: RYYCROZTNZWKDJ-CYBMUJFWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 509.41, ALogP 6.14, HBA 6, HBD 1, PSA 85.84, QED 0.33
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIKey: MXBBBFXVOYRUBY-APYJYERMSA-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 553.72, ALogP 4.95, HBA 5, HBD 1, PSA 82.85, QED 0.53
Compound (SMILES): COCCN(CCOC)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: WBXBKBULHNSKQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.49, ALogP 2.08, HBA 10, HBD 0, PSA 90.66, QED 0.45
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccc(F)cc2)CC1)c1ccccc1
InChIKey: CQDMGQMJAZRNFB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 382.52, ALogP 4.91, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CCn1cnnc1C[C@H](C)c1cccc(NC(=O)c2cc(S(C)(=O)=O)cc(C3CC3)n2)c1
InChIKey: NPICJTQHXZLEFH-HNNXBMFYSA-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.57, ALogP 3.57, HBA 7, HBD 1, PSA 106.84, QED 0.56
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2cccs2)c(F)c1F)c1c(O)nn2ccccc12
InChIKey: NUNBTZCNWXVQIB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate preincubated for 5 mins followed by substrate addition by DCIP assay
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 407.35, ALogP 4.58, HBA 5, HBD 2, PSA 66.63, QED 0.39
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: VFINZLQIZIOBLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 585.52, ALogP 4.14, HBA 4, HBD 1, PSA 112.95, QED 0.36
Compound (SMILES): CC(=O)NCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: XBFHFSQZZHQPIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 432.44, ALogP 1.53, HBA 9, HBD 2, PSA 110.09, QED 0.54
Compound (SMILES): Cc1cc(I)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: SVLAHMNAIPTSSR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from mouse adenosine A3 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 498.35, ALogP 5.43, HBA 5, HBD 1, PSA 67.77, QED 0.38
Compound (SMILES): CS(=O)(=O)[C@@H]1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIKey: PLDVVTCRXXIJNN-OAHLLOKOSA-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 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 402.48, ALogP 1.02, HBA 8, HBD 1, PSA 118.04, QED 0.79
Compound (SMILES): C[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c12
InChIKey: ADSUFZBNRIJHHG-DNKSNICWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 510.47, ALogP 3.54, HBA 5, HBD 2, PSA 96.43, QED 0.43
Compound (SMILES): N[C@@H]1CS[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@@H]1O
InChIKey: HZHZTWSOBKLCAM-AXAPSJFSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from recombinant human A1 adenosine receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 468.32, ALogP 1.98, HBA 8, HBD 3, PSA 101.88, QED 0.5
Compound (SMILES): Cc1nnc(CNC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)o1
InChIKey: JQUHUKQJEQNRAG-HDJSIYSDSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 440.43, ALogP 4.75, HBA 4, HBD 2, PSA 83.81, QED 0.47
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNC(=O)Oc2ccc3c(c2)CN2CCc4ccccc4C2N3C)ccc1O
InChIKey: ZUVUYXIECOMIRX-FOWTUZBSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 584.72, ALogP 5.39, HBA 7, HBD 3, PSA 103.37, QED 0.21
Compound (SMILES): Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: NGPXAOWJBUFQFX-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain using FRET substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 490.4, ALogP 4.31, HBA 6, HBD 2, PSA 98.83, QED 0.61
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3nccs3)s2)cc1OC
InChIKey: USQNTAQKHGOWIT-XCZPVHLTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 719.67, ALogP 6.54, HBA 11, HBD 0, PSA 117.37, QED 0.1
Compound (SMILES): CCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12
InChIKey: PTIWUIAAGUMGEC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by TDI- high-throughput based mass spectrometry method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.83, ALogP 3.73, HBA 3, HBD 2, PSA 75.01, QED 0.71
Compound (SMILES): O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)c1sc(-c2ncccn2)nc1C(F)(F)F
InChIKey: FGPQIEDRTXLBES-OAHLLOKOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.93, ALogP 4.08, HBA 7, HBD 1, PSA 80.24, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccc(C(F)(F)F)c6)CC5)cc4)CC3)c2c1
InChIKey: SMOXYKMADBOSRC-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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 655.81, ALogP 8.08, HBA 5, HBD 1, PSA 66.37, QED 0.12
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCO[C@H](CO)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: UNUSLMLYUQMFEE-NRFANRHFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 557.57, ALogP 2.7, HBA 8, HBD 1, PSA 92.95, QED 0.48
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCN[C@H](CO)C1
InChIKey: QHVQGAFONQXLHC-MPGHIAIKSA-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 443.47, ALogP 3.54, HBA 3, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): c1cc(-c2noc(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)n2)c2cn[nH]c2c1
InChIKey: CBTFXYJKZNOHHI-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 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.5, ALogP 4.57, HBA 5, HBD 3, PSA 95.42, QED 0.36
Compound (SMILES): CNC(=O)c1nc(Br)c(C(F)(F)F)cc1N
InChIKey: FWRKMXNSXPJPSW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 298.06, ALogP 1.8, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C/CO4)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: YXUNOYKIQPHQPH-IOTFQGMFSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 1315.6
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)N(c1cc(C(C)Sc3nncn3C)ccn1)C2
InChIKey: WFIOFRHKJMGFOR-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.49, ALogP 2.58, HBA 7, HBD 1, PSA 93.01, QED 0.65
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(NC3CCNCC3)nc12
InChIKey: PQCAKUAELADLJK-UHFFFAOYSA-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 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 489.5, ALogP 3, HBA 8, HBD 3, PSA 95.82, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCN)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: SPSQGSLCHLEDRV-VBOOUTDYSA-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 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 725.69, ALogP -1.05, HBA 11, HBD 9, PSA 285.17, QED 0.05
Compound (SMILES): COCCC(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(CC(CF)CF)c2c1
InChIKey: WKDDACYQEUDEPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.54, ALogP 4.47, HBA 4, HBD 2, PSA 69.28, QED 0.45
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5C[C@H]6C[C@H]6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: ZEHRUACAQJFYOV-KDURUIRLSA-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 523.56, ALogP 3.96, HBA 6, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6ccc(Cl)cc6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: OWKLMQTVOVYWTN-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 594.04, ALogP 5.67, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccccc2NC(=O)c2cccnn2)cc1
InChIKey: BBAKBLZYYOLQCS-FMIVXFBMSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.42, ALogP 3.97, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): C[C@@H](C(=O)N1CCC(F)(F)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: UJDNPWHCTGQTER-ZDUSSCGKSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.42, ALogP 2.22, HBA 4, HBD 1, PSA 61.34, QED 0.89
Compound (SMILES): O=C(NCc1ccccc1Cl)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12
InChIKey: MIZLOGIPXLZEDF-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 480.8, ALogP 4.92, HBA 5, HBD 2, PSA 66.37, QED 0.41
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C)c5c(N)ncnc54)c3)cc2n1
InChIKey: KZFCVIQBXJCXLU-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 3.88, HBA 8, HBD 2, PSA 103.77, QED 0.45
Compound (SMILES): N#C/N=C(\N)Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c1
InChIKey: APHKHUSBFXJNCH-HNNXBMFYSA-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 520.33, ALogP 0.93, HBA 6, HBD 6, PSA 198.8, QED 0.16
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC4)n1
InChIKey: HMVOQLVCCRWPOW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 618.4, ALogP 5.26, HBA 7, HBD 2, PSA 121.94, QED 0.28
Compound (SMILES): COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4cc(OC)ccc4OC)sc(=S)n3c2c1
InChIKey: KCEKAIMUDGAKIQ-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 471.52, ALogP 3.63, HBA 9, HBD 2, PSA 111.13, QED 0.34
Compound (SMILES): CCNc1ccc2ccc(CC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: RBTWXKKSTPWHOF-ZDXOVATRSA-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 434.5, ALogP 2.25, HBA 9, HBD 4, PSA 131.34, QED 0.36
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(C3CC3)n2)c1
InChIKey: WBYMISDIUVEWEM-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 380.48, ALogP 3.59, HBA 7, HBD 1, PSA 85.59, QED 0.66
Compound (SMILES): Cc1cccc(O)c1-c1ccc(C(=O)O)s1
InChIKey: DKQNOWNQQCCJMC-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Binding affinity to castor beans ricin toxin A subunit assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 508000 nM (pChEMBL 3.2899999618530273)
Descriptors: MW 234.28, ALogP 3.13, HBA 3, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(CCc5ccccc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: PRLMAIMTULZIOS-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 431.54, ALogP 2.87, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCCCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1)c1ccccc1
InChIKey: HSYYLBRNKCHQFK-WELVUVILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 742.99, ALogP 9.2, HBA 6, HBD 4, PSA 116.22, QED 0.03
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2ccc(Br)s2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: WIBCMOBXTQBAIX-TUSQITKMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 693.54, ALogP 4.86, HBA 7, HBD 3, PSA 137.39, QED 0.25
Compound (SMILES): Cc1c(Nc2nc3c(s2)CCC[C@H]3O)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
InChIKey: AFZMZLHHVUIZBS-MRXNPFEDSA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 586, ALogP 6.72, HBA 6, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC(F)(F)CN)c12
InChIKey: RBUPCHFLQXUXJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.93, ALogP 3.89, HBA 7, HBD 3, PSA 135.88, QED 0.32
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)cc1
InChIKey: HNQWNNUKTSPZBM-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 536.64, ALogP 3.94, HBA 9, HBD 1, PSA 114.51, QED 0.22
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cn1
InChIKey: GISJSYPNAJKXIV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.26, ALogP 2.8, HBA 5, HBD 1, PSA 77.13, QED 0.73
Compound (SMILES): CC(Sc1nncn1C)c1cc(NC2CCOC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YGYNWFGAZRPQEW-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 504.54, ALogP 4.44, HBA 8, HBD 1, PSA 85.17, QED 0.5
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(Cl)n2)c1
InChIKey: AOSXEMSRENNRGB-JTQLQIEISA-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 374.86, ALogP 3.36, HBA 7, HBD 1, PSA 85.59, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CC[C@H](O)C1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: YQYVFBSWMGWART-DTDBQYNISA-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 428.45, ALogP 4.78, HBA 2, HBD 3, PSA 65.12, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NHHUTPHLRWEMAP-SARDKLJWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1478.75
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2cc(C(=O)O)ccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: APZXVKYJHNVQAZ-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 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 564.92, ALogP 4.44, HBA 9, HBD 5, PSA 179.04, QED 0.22
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(Nc4ccccc4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: CVBUPSNKTFALHE-MHBOXNGFSA-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 480.57, ALogP 4.22, HBA 8, HBD 4, PSA 122.11, QED 0.29
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3cccc(S(N)(=O)=O)c3)cc(-c3ccccc3)n2)cc1
InChIKey: HHBRIBWQEWGZSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.61, ALogP 4.52, HBA 8, HBD 2, PSA 124.27, QED 0.19
Compound (SMILES): CC(=O)N1C(=O)/C(=C/c2ccc(OCCCN3CCCCC3)cc2)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: JJUYNXVKDVJCSA-RXSCDKOLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 475.59, ALogP 3.4, HBA 5, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCCC(N)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: WGXITWCGGBTNAJ-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 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 493.66, ALogP 3.22, HBA 8, HBD 4, PSA 119.64, QED 0.46
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCOCCOC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: VRVWHAZIBGEPEK-DPSJZEHMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by binary binding competitive fluorescence polarization assay
Measurement: Kd = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1001.67
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC(C(C)(C)C)CC2)c1
InChIKey: IYAHOXALKQEKFQ-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 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 560.77, ALogP 4.25, HBA 8, HBD 4, PSA 136.55, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ZOXGXTMRQPLMIS-YGQQEMPPSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 2201.67
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2ccccc2C(F)(F)F)Sc2ccccc21
InChIKey: KTXVRAHIUMPEFR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.39, ALogP 4.99, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCCN)c12
InChIKey: CVWBCRURJFFDOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 490.95, ALogP 3.65, HBA 7, HBD 3, PSA 135.88, QED 0.32
Compound (SMILES): CN(C)c1noc(-c2cccc(CN(C)c3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1
InChIKey: VJLZOOTVNDIQEF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.42, ALogP 2.72, HBA 8, HBD 3, PSA 131.61, QED 0.44
Compound (SMILES): CNC1CCCN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)C1
InChIKey: HHLZHFLEIHRUQJ-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 = 999 nM (pChEMBL 6)
Descriptors: MW 507.68, ALogP 3.48, HBA 8, HBD 4, PSA 105.65, QED 0.43
Compound (SMILES): CC(NC(=O)c1cnn(C)c1N)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NC2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: ATCIIHRALMXYKU-WISNAQHKSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 615.8, ALogP 2.49, HBA 8, HBD 4, PSA 168.52, QED 0.3
Compound (SMILES): Cn1c(-n2cccc2)c(C#N)c2c(N)ncnc21
InChIKey: MAZVUUSCAWFJTP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 1982 nM (pChEMBL 5.699999809265137)
Descriptors: MW 238.25, ALogP 1.21, HBA 6, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccc(F)c(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: GTAPSZMLICEUAC-ZDUSSCGKSA-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 407.47, ALogP 4.61, HBA 6, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1OC(F)(F)F)C(=O)O
InChIKey: SFWLKZJNLNIABS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 214.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 521.37, ALogP 4.12, HBA 8, HBD 1, PSA 104.81, QED 0.44
Compound (SMILES): Cc1cnc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: NEAKWXBVKAITEL-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11 assessed as inhibition of factor 12a mediated activation measured after 60 mins by fluorescence based microplate reader assay
Measurement: EC50 = 30.42 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.62, ALogP 5.11, HBA 4, HBD 0, PSA 77.3, QED 0.51