lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC(F)CC4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: JMVKMHAIZWBPEL-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 541.69, ALogP 4.95, HBA 6, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C[C@H](c3ccccc3)C(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: NUBNKQXLHVBDSB-RVLHTLCESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 591.7, ALogP 5.18, HBA 5, HBD 1, PSA 82.85, QED 0.39
Compound (SMILES): C[C@H]1CNS(=O)(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: CTZJSQBAJLJDCB-WDEREUQCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.43, ALogP 2.1, HBA 7, HBD 2, PSA 97.62, QED 0.61
Compound (SMILES): O=C(NCc1ccc2cc(CNC34CC(C3)C4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MRMZGBIWOUAIJS-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 413.48, ALogP 2.75, HBA 5, HBD 3, PSA 91.29, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIKey: LLASSJMOZUBNPF-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 348.44, ALogP 5.14, HBA 3, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LVGBWDOVWMHZCQ-YVYHQHQGSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as increase in calcium flux measured for 40 sec by Fluo-2 AM dye based assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1137.35
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(-c4cnn(CC5CC5)c4)cc3c2F)S(=O)(=O)N1
InChIKey: WIFWJQAGHBRNHU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) by Mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 416.43, ALogP 2.14, HBA 6, HBD 2, PSA 104.53, QED 0.68
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: ZZUBLGDLIQYIIE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.46, ALogP 2.13, HBA 8, HBD 1, PSA 108.39, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc2ccccc12
InChIKey: MJALKKDAWIENQW-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 30 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): CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#Cc1cccnc1
InChIKey: OKXXDRNCBCZCML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.65, ALogP 3.13, HBA 8, HBD 1, PSA 120.86, QED 0.36
Compound (SMILES): CCNc1ccc2ccc(CCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: NTGIDHNONGHJIO-DEOSSOPVSA-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 479.59, ALogP 5.01, HBA 8, HBD 2, PSA 103.77, QED 0.34
Compound (SMILES): Cn1c(NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nc(-c2ccncc2F)cc1=O
InChIKey: LLNZCYJMOMQYIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 549.09, ALogP 6.54, HBA 7, HBD 2, PSA 84.73, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: PANKMINOYSYMKD-YDPTYEFTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 745.88, ALogP 0.86, HBA 10, HBD 5, PSA 219.74, QED 0.23
Compound (SMILES): CC(C)CC(NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)C(N)=O
InChIKey: OABOVUZFEVNLCZ-DBIVSCPCSA-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 457.5, ALogP 4.76, HBA 2, HBD 3, PSA 87.98, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccc(N[C@H](C(N)=O)C(C)C)cc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: BVIZJIXKCBABFU-YIHYGEMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 785.97, ALogP 0.36, HBA 11, HBD 10, PSA 292.48, QED 0.05
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): O=S1(=O)N(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)CCN1Cc1ccccc1
InChIKey: VXPIXJUZFBUGAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 15.55 nM (pChEMBL 7.809999942779541)
Descriptors: MW 547.67, ALogP 3.7, HBA 9, HBD 2, PSA 115.96, QED 0.3
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(-c4nnn[nH]4)cc3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: ZKCZPLVUPCCEOU-SDHSZQHLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 634.72, ALogP 1.01, HBA 10, HBD 3, PSA 179.58, QED 0.34
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CN2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: CEDWIMQXRUOBIF-SMIHKQSGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 635.7, ALogP 0.44, HBA 9, HBD 2, PSA 162.5, QED 0.35
Compound (SMILES): C=CCOc1cccc(C[C@H](NC(C)=O)C(=O)N[C@@H](Cc2cccc(OCC=C)c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)c1
InChIKey: FQFRXMYUQHLBAX-ZBLUHYOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1647.01
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3[C@H]4CC[C@H]3CNC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: XPFXXNNDNHVSHS-GOTSBHOMSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 501.55, ALogP 7.6, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: LKZVBTPPXXQRKO-IBOCXZHFSA-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 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 628.77, ALogP 7, HBA 5, HBD 5, PSA 127.34, QED 0.05
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)NC1=O
InChIKey: NWKJKYZPVHRGOT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.44, ALogP 3.85, HBA 7, HBD 4, PSA 141.06, QED 0.49
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cccc(S(C)(=O)=O)n2)c1
InChIKey: WSTVTYVVQYPUPO-CYBMUJFWSA-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 399.48, ALogP 2.21, HBA 7, HBD 1, PSA 106.84, QED 0.68
Compound (SMILES): CC(Sc1nncn1C)c1cccc(N2Cc3ccc(C(C)(C)O)cc3C2=O)c1
InChIKey: YOUSFMBAOJDLOX-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 408.53, ALogP 4.06, HBA 6, HBD 1, PSA 71.25, QED 0.64
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: VOIUDFIMXTXMSS-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 422.32, ALogP 5.13, HBA 5, HBD 2, PSA 66.37, QED 0.44
Compound (SMILES): O=c1c2cccnc2cnn1Cc1nc([C@H]2[C@@H]3CN(c4cc(Cl)ccn4)C[C@@H]32)no1
InChIKey: UTKNJQPGTMVBMG-UOIKSKOESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay (15 minutes): The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 10 minutes or 90 minutes at room temperature prior to adding agonist. Following this incubation, about an EC50 concentration of cinnamaldehyde (75) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 421.85, ALogP 2.12, HBA 9, HBD 0, PSA 102.83, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)CCCNc1nn2c(=O)c3cc(Br)ccc3nc2c2ccccc12
InChIKey: MICNNVJNSBYOSG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 517.39, ALogP 4.57, HBA 7, HBD 3, PSA 114.41, QED 0.13
Compound (SMILES): Cc1c(F)c(F)cc2c(CCC(=O)N[C@@H]3C(=O)NC[C@H]3O)c(-c3ccc(F)cc3)[nH]c12
InChIKey: GTRQAWUYYYUBJU-IERDGZPVSA-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 431.41, ALogP 2.47, HBA 3, HBD 4, PSA 94.22, QED 0.5
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2cccc(N)c2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: QRKXQSZNWDSBOA-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 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 535.92, ALogP 4.32, HBA 9, HBD 5, PSA 167.76, QED 0.23
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)[nH]2)c(OC)c1
InChIKey: ZKSQKXYNAYAFIG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 390.44, ALogP 2.28, HBA 6, HBD 4, PSA 125.57, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(C(F)CO)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: NQXVMCRZZRTQJS-DUSLRRAJSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 469.56, ALogP 3.34, HBA 7, HBD 2, PSA 90.82, QED 0.67
Compound (SMILES): O=C(c1cnc(NC2(c3cncnc3)COC2)nc1)N1CCC2(CCOCC2)C1
InChIKey: QVTYOZMCPRMUTH-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 396.45, ALogP 1.25, HBA 8, HBD 1, PSA 102.36, QED 0.82
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OC(F)(F)F)cc3)c3c(N)ncnc32)CC1
InChIKey: FFIGFQZSHUWANY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 3523 nM (pChEMBL 5.449999809265137)
Descriptors: MW 503.53, ALogP 3.47, HBA 8, HBD 1, PSA 102.4, QED 0.35
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCC(F)(F)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: QHLJPBPPBFTBMK-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 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 500.59, ALogP 4.14, HBA 7, HBD 3, PSA 93.62, QED 0.53
Compound (SMILES): Nc1cc(-c2ccc3occc3c2)cc(N)n1
InChIKey: GMWUNXLQEKAPBL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 225.25, ALogP 2.66, HBA 4, HBD 2, PSA 78.07, QED 0.67
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2cccnc2)cc1F
InChIKey: NCYJGGMCAOHOSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 414.42, ALogP 5.48, HBA 6, HBD 2, PSA 86.52, QED 0.45
Compound (SMILES): COc1ccc(N(C)C2CN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)C2)cc1
InChIKey: QQMMRUXVEWMQKW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 2.17, HBA 10, HBD 1, PSA 115.54, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: KDINIQIYASCIPG-JDYUVTIUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 3582.36
Compound (SMILES): O=C(NCCc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1
InChIKey: IDXGOFSJODBRFM-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 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 342.75, ALogP 4.72, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4N(C)C)c3)c2)c1
InChIKey: MXBYSOQCWOUEKI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 643.81, ALogP 5.55, HBA 7, HBD 3, PSA 120.08, QED 0.15
Compound (SMILES): CC(C)(CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1)c1ccccc1
InChIKey: YNCSKRMLMXFYGI-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 491.61, ALogP 4.41, HBA 5, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: KZKNIPMPHSLYPW-WXTAPIANSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 521.58, ALogP 3.8, HBA 5, HBD 1, PSA 82.85, QED 0.63
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3ncc(F)cn3)nn2)[C@H]1O
InChIKey: AVSFAZMKTRMYHF-LXAWSSJBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 654.6, ALogP 0.92, HBA 15, HBD 3, PSA 175.58, QED 0.18
Compound (SMILES): CC(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: UVSSTABXHOBGIS-SGULRMECSA-P
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 588.97, ALogP 7.1, HBA 2, HBD 2, PSA 58.2, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: HQDRLNWQCYOJTC-FRDCHLOISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL21 using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1401.64
Compound (SMILES): O=C(Cc1ncc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NHRHCPPWGBUABG-IVFPCRHHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)N1CCC(O)(Cn2cnc(N3CCCC3)cc2=O)C2(CCCC2)C1
InChIKey: OFFAWLZFVMUZSC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.6, ALogP 2.75, HBA 6, HBD 2, PSA 90.7, QED 0.71
Compound (SMILES): Cc1ccc2nc(CN3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc(=O)n2c1
InChIKey: FBTOTZGPUPYJJA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.57, ALogP 2.14, HBA 7, HBD 1, PSA 104.09, QED 0.55
Compound (SMILES): Cc1ccc(C2=N/C(=C/c3cccs3)C(=O)O2)cc1C
InChIKey: ALFMMVLMQJVGMQ-NTEUORMPSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 283.35, ALogP 3.71, HBA 4, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCOCC1C1CCC1
InChIKey: SCPZTQNBJZGVRM-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 506.65, ALogP 3.53, HBA 6, HBD 1, PSA 87.9, QED 0.69
Compound (SMILES): COC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CC1
InChIKey: CZIRUTNKLRCHLO-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 555.6, ALogP 4.12, HBA 7, HBD 0, PSA 72.72, QED 0.44
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](Cc1ccccc1)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: WZXCVLAHVDNGKO-VNUMKYHHSA-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 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 1471.74
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(C(F)(F)c4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: BJYOOSOTIZNNGW-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 440.45, ALogP 3.1, HBA 7, HBD 1, PSA 94.82, QED 0.63
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: HCVQWTMTEZUFCQ-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 603.07, ALogP 5.02, HBA 3, HBD 1, PSA 103.72, QED 0.33
Compound (SMILES): O=c1c2ccccc2[se]n1-c1cccc(C(F)(F)F)c1
InChIKey: AUNYFNONXIUSKI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of GST-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 using Dabcyl-Val-Asn-Ser-Thr-Leu-Gln-Ser-Gly-Leu-Arg-Lys-EDANS as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 342.18
Compound (SMILES): COc1ccc(/C=C/c2ccccc2NC(=O)c2cccnc2)cc1
InChIKey: ZIPXQAMTXWGLCF-DHZHZOJOSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.51, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6ccc(F)cc6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: XIJVOYSDDMUOOS-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 577.58, ALogP 5.16, HBA 6, HBD 0, PSA 63.49, QED 0.3
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
InChIKey: IQFRBBNJBIHVDS-AREMUKBSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.56, ALogP 3.74, HBA 8, HBD 3, PSA 99.33, QED 0.39
Compound (SMILES): COC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)S(=O)(=O)c3ccccc3)cc1)OCO2
InChIKey: LUEGRSBAGVUIMN-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to CM5 sensor chip immobilized recombinant full-length TRBP (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 24080 nM (pChEMBL 4.619999885559082)
Descriptors: MW 455.49, ALogP 3.7, HBA 7, HBD 0, PSA 91.37, QED 0.52
Compound (SMILES): Cl.O=C(CCc1ccsc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XQLKDHJJZTXVCJ-NCFDXLCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 480.63, ALogP 3.14, HBA 6, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): COc1ccccc1CNC(=O)[C@H](N)Cc1c[nH]cn1
InChIKey: CHILKNDZCJNLRU-GFCCVEGCSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 274.32, ALogP 0.6, HBA 4, HBD 3, PSA 93.03, QED 0.72
Compound (SMILES): CC1(n2cnc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)CCC(CC#N)CC1
InChIKey: PWQUPCKLWZWJNL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 527, ALogP 7.45, HBA 7, HBD 0, PSA 89.51, QED 0.24
Compound (SMILES): CC1=C(COc2cc(C(O)CCN)ccc2F)C(C)(C)CCC1
InChIKey: UMDAHPNHHRWGHF-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.44, ALogP 4.11, HBA 3, HBD 2, PSA 55.48, QED 0.78
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5=CN6CCC5CC6)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: QWMJFUBMMTZRLT-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 535.57, ALogP 4.57, HBA 6, HBD 0, PSA 63.49, QED 0.48
Compound (SMILES): CCCCCCCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: KQENDDGEEMEILC-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 490.59, ALogP 7.13, HBA 3, HBD 2, PSA 58.2, QED 0.3
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2ccccc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: BSCAQAKGMWVJCM-YSSFQJQWSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 557.52, ALogP 3.42, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): CON(C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2)C(C)C
InChIKey: PQQPEAPWNBGNFG-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 391.86, ALogP 3.07, HBA 4, HBD 2, PSA 90.56, QED 0.78
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3cnccn3)on2)cn1
InChIKey: VFEMCRBLNKJMGP-LLVKDONJSA-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 = 30880 nM (pChEMBL 4.510000228881836)
Descriptors: MW 496.37, ALogP 5.23, HBA 7, HBD 1, PSA 98.73, QED 0.38
Compound (SMILES): O=C(CCc1c(-c2ccc(Cl)c(F)c2)[nH]c2ccccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: WJIAVCXVDFYCSF-XLIONFOSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 415.85, ALogP 2.54, HBA 3, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): CC(C)(C)c1sc2ncnc(Oc3ccccc3F)c2c1-c1ccccc1
InChIKey: SHMOSYHGBSXPRP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.47, ALogP 6.59, HBA 4, HBD 0, PSA 35.01, QED 0.4
Compound (SMILES): Cn1cc2ncn(CC3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)c(=O)c2n1
InChIKey: NPCZTBIVWCFHTF-YMQLSTQVSA-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 505.62, ALogP 1.89, HBA 8, HBD 2, PSA 108.52, QED 0.56
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC(F)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: PWMRWTBTFJIKMN-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 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 405.43, ALogP 2.26, HBA 5, HBD 2, PSA 82.5, QED 0.53
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2cccc(N3CCO[C@H](CO)C3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: KUIYVAKUQROEIA-FQEVSTJZSA-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 557.72, ALogP 2.99, HBA 8, HBD 3, PSA 124.1, QED 0.47
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)Cc3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: MYZKVNMQWJJXSZ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 454.51, ALogP 2.42, HBA 8, HBD 2, PSA 136.06, QED 0.5
Compound (SMILES): CC(C)c1ccc(Oc2ccc(O)c(O)c2)c(-c2ccsc2S(=O)(=O)NCCNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: SMVQABNSNLSFBM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to full length human Bcl-xl 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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 719.75, ALogP 8.04, HBA 7, HBD 5, PSA 119.92, QED 0.05
Compound (SMILES): NC(=O)c1c(F)ccc(OCc2cccc(Cl)c2)c1F
InChIKey: QPJFTLSXPCJEKL-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ polymer assessed as dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 297.69, ALogP 3.3, HBA 2, HBD 1, PSA 52.32, QED 0.94
Compound (SMILES): CC1(C)CCN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: HSCSVSHHMURWAF-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 429.52, ALogP 3.34, HBA 5, HBD 2, PSA 82.5, QED 0.51
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4C[C@H](Nc5ccncn5)C[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: DXJHOSYLPZBMEZ-FEFYGENMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 648.56, ALogP 1.53, HBA 16, HBD 6, PSA 227.92, QED 0.17
Compound (SMILES): Nc1ncnc2c1c(C1CCCO1)cn2-c1cncc(CCc2ccc3ccc(N4CCC4)nc3c2)c1
InChIKey: JSEWWRMKUOCLKZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.6, ALogP 4.79, HBA 8, HBD 1, PSA 94.98, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)c3n[nH]c4ccccc34)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: BNCTZIXWRHFQSM-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 553.66, ALogP 3.93, HBA 6, HBD 2, PSA 111.53, QED 0.39