lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Nc1cccc2c(S(=O)(=O)NCc3ccccc3)cccc12
InChIKey: YFAJNNAOUUTCEC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.39, ALogP 2.9, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ATGLTAWWBBIBGJ-YBXQHBQBSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of SARS-COV2 S-RBD binding to human ACE2 expressed in HEK293T cells using FMZ as substrate by NanoLuc luciferase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2778.93
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3cccnn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: PCSFKHCPLRDPSK-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Receptor Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded in a 384-well PDL-coated microtiter plate at a concentration of 3000 cells/well and cultured in the medium (8.3% fetal bovine serum, 8.3% horse serum, and 1% antibiotic and antifungal in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. The medium was replaced with 4 μM Fluo-3-AM solution (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.5% BSA, and 0.04% Pluronic P-127, pH 7.5) and incubated at 37° C. under 5% dioxide carbon atmosphere for one hour. The plate was washed with washing buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, pH 7.5), and each well was added with 20 μL of the washing buffer. The plate was placed in High-Throughput Screening System FLIPR 384 (Molecular Device Co.). Measurement of fluorescence intensity by FLIPR 884 was started, and 20 μL of DMSO solutions containing different concentrations of the test compound as prepared by dilution with dilution buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.1% Pluronic F-127, pH 7.5) were dispensed to each well through the built-in automatic dispenser. Five minutes after, 150 nM ATP solution (25 μL) prepared by dilution with the dilution buffer was dispensed through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 4 min. For each well, the specific maximum fluorescence intensity was calculated as the ratio of the maximum fluorescence intensity after addition of the ATP solution to the fluorescence intensity at the starting of the measurement.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.92, ALogP 2.58, HBA 9, HBD 2, PSA 144.46, QED 0.37
Compound (SMILES): C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(Cl)c1)C(=O)N(C)O[C@@H](CO)C3
InChIKey: BPOHQSMAYDFMOP-ZYHUDNBSSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.86, ALogP 2.03, HBA 6, HBD 2, PSA 99.93, QED 0.75
Compound (SMILES): OCCOCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: LFOXSTPPEXOYIT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 485.27, ALogP 1.43, HBA 11, HBD 4, PSA 155.74, QED 0.11
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: WEPQJDKQHHQJDE-HXUWFJFHSA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 534.67, ALogP 2.46, HBA 10, HBD 3, PSA 108.29, QED 0.42
Compound (SMILES): CO[C@@H](c1ccc(-c2ccccc2)cc1)c1nc2ccc(C(=O)O)cc2[nH]1
InChIKey: QYAGQWPYMHPLMR-FQEVSTJZSA-N
Target: Mixed lineage kinase domain-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB16
Assay: Binding affinity to MLKL N-terminal executioner domain (2 to 154 residues)(unknown origin) assessed as dissociation constant by TROSY-HSQC NMR titration analysis
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.4, ALogP 4.66, HBA 3, HBD 2, PSA 75.21, QED 0.54
Compound (SMILES): N=[S@](=O)(c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1)C1CCC1
InChIKey: DLPFWHRZUHBXTB-DIPNUNPCSA-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 546.72, ALogP 4.01, HBA 7, HBD 4, PSA 139.66, QED 0.37
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCOCC1C1CC1
InChIKey: HCUJVFJDXCZPFA-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 492.62, ALogP 3.14, HBA 6, HBD 1, PSA 87.9, QED 0.71
Compound (SMILES): COc1ccc(OC)c2c1NC13CN(C(=O)CO)CCC21Nc1c3ccc(Cl)c1Cl
InChIKey: OEXZPWWDMPKHNY-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.32, ALogP 3.18, HBA 6, HBD 3, PSA 83.06, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCC(=O)NCC(=O)NC3CCCCC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: ZVXUAGLTBUQZTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 545.64, ALogP 4.11, HBA 7, HBD 3, PSA 131.54, QED 0.33
Compound (SMILES): COc1ccc(C(C)(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccc(OC)cc2)cc1
InChIKey: RJOYEOBUCZKNEP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.43, ALogP 4.1, HBA 4, HBD 2, PSA 80.42, QED 0.6
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1cc([N+](=O)[O-])ccc1Cl)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: ZPBAYYLTKSQPGE-UDSSINMLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 484.89, ALogP 3.83, HBA 8, HBD 0, PSA 100.37, QED 0.28
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3ccsc3)cc2=O)CC1)c1ccccc1
InChIKey: CMXLTIZAZLIIAY-GOSISDBHSA-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 437.57, ALogP 3.52, HBA 6, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): O=C(CCNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)C(=Cc1cccs1)C(=O)N2
InChIKey: PZGHXFYLEWZRGA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant full length human His-tagged PDK1 expressed in Baculovirus expression system in presence of ATP measured by Bradford protein assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 560.58, ALogP 4.49, HBA 6, HBD 3, PSA 109.3, QED 0.28
Compound (SMILES): CCCCCCCCCSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: XCYIDOVEKZFAQM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH using HLEVVKLLLEAGADVNAQDK-CONH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by RapidFire Mass spectrometry assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.41, ALogP 3.31, HBA 4, HBD 2, PSA 83.05, QED 0.39
Compound (SMILES): CC(C)(O)CNC(=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: ADPVLSKOJALZJX-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.47, ALogP 4.71, HBA 2, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: GQTSZCILMYLHHC-WVQMWBIHSA-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 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 662.86, ALogP 4.57, HBA 6, HBD 4, PSA 153.36, QED 0.22
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(OCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: RCWHQUGBAHLPRP-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 461.44, ALogP 3.11, HBA 7, HBD 1, PSA 93.37, QED 0.58
Compound (SMILES): Nc1ncnc2c(-c3cncc(COc4ccc5ccc(N6CCC6)nc5c4)c3)c[nH]c12
InChIKey: KALZQXWJRNGZQP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 423.48, ALogP 3.94, HBA 7, HBD 2, PSA 105.84, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2N2CCC3(CC2)CC3)nc(N2CCOCC2)c1
InChIKey: IJRVIUSKBOVSDF-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 541.72, ALogP 3.94, HBA 7, HBD 2, PSA 103.87, QED 0.57
Compound (SMILES): Cc1ccc2nc3c4ccccc4c(NCCCCCCC(=O)NO)nn3c(=O)c2c1
InChIKey: LPUWDBAPXOMBLU-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 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 419.49, ALogP 3.57, HBA 7, HBD 3, PSA 108.62, QED 0.13
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(C(F)F)o2)cc1
InChIKey: JUZCRGOYQBKYMU-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.26, ALogP 3.43, HBA 3, HBD 2, PSA 71.34, QED 0.91
Compound (SMILES): CCCCCCCSc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIKey: CAEIDMRGRUBZPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 385.53, ALogP 6.01, HBA 3, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): N=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: GSIVAGLKFFNJAG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Antagonist activity at mouse Neuropeptide S receptor expressed in HEK293 cells assessed as rightward shift in NPS concentration response curve of intracellular calcium mobilization without affecting maximal effect at 100 nM treated for 24 mins prior to NPS addition measured immediately by Fluo-4AM dye based FLIPR assay
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.51, ALogP 3.93, HBA 3, HBD 2, PSA 68.66, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Br)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: OCVHBTQRAKSBDE-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 565.36, ALogP 4.85, HBA 8, HBD 4, PSA 141.74, QED 0.27
Compound (SMILES): CC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](C)CC1
InChIKey: IABNEMZFAGHVLK-UKMLZYKCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 346.49, ALogP 1.51, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C(NCCN1CCCC1)c1cccn2c1nc1cc3ccccc3cc12
InChIKey: JYFJYQKDZUMATQ-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.45, ALogP 3.47, HBA 4, HBD 1, PSA 49.64, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cc(C(O)c3ccccc3)nnc2C1
InChIKey: QHHPDIVIPZDRGE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.48, ALogP 2.92, HBA 7, HBD 1, PSA 109.42, QED 0.51
Compound (SMILES): N#Cc1ccc(CNC(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)cc1
InChIKey: CMWKRINHFGQJAH-GDLZYMKVSA-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 497.6, ALogP 3.69, HBA 6, HBD 2, PSA 111.25, QED 0.56
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OCC
InChIKey: HSSUEIDPXVXASN-CFMJQPPZSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 523.54, ALogP -0.6, HBA 10, HBD 5, PSA 189.59, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nccs2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: MQTZNXMJQAAJDM-MUGJNUQGSA-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 = 7939 nM (pChEMBL 5.099999904632568)
Descriptors: MW 621.77, ALogP -0.72, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): NC1CCN(c2nc(=O)[nH]c3cc(Cl)ccc23)C1
InChIKey: CLNNEBMMCBPLSH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 264.72, ALogP 1.11, HBA 4, HBD 2, PSA 75.01, QED 0.81
Compound (SMILES): Nc1nc(SCc2ncc[nH]2)nc(-c2ccccc2)n1
InChIKey: XYPHNPGHZMKQGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 receptor expressed in CHO cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 284.35, ALogP 2.14, HBA 6, HBD 2, PSA 93.37, QED 0.71
Compound (SMILES): C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)CO4)ccc2F)N=C1N
InChIKey: VDFJROHWAHSCGE-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 530.5, ALogP 2.96, HBA 8, HBD 2, PSA 132.97, QED 0.57
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1Cl
InChIKey: PUXCFUQZYKFDBS-QAPCUYQASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by Luminex assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.82, ALogP 3.46, HBA 3, HBD 1, PSA 55.56, QED 0.83
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccccc3F)CC2)o1
InChIKey: AWEGKJSSGCYMGW-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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 449.49, ALogP 2.3, HBA 9, HBD 1, PSA 106.31, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)NC(COCc1cn(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nn1)C(=O)NCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: VCVPMJJSSIKMNU-WVLWANPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to recombinant human His/GST tagged EFGR (668 to 1220 residues) expressed in baculovirus infected cells assessed as dissociation constant incubated for 30 mins by microscale thermophoresis analysis
Measurement: Kd = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1562.21
Compound (SMILES): C[C@@H](Sc1nncn1C)c1ccc(F)c(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: ILYMUYMXZLMQSZ-LLVKDONJSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 4.99, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccnn1CCCOc1cc(N2CCCCC2)ncn1
InChIKey: QGAYBIYUOIWNKA-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 301.39, ALogP 2.44, HBA 6, HBD 0, PSA 56.07, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CC3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: MBUQDRLUCJZVJF-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 574.7, ALogP 4.8, HBA 7, HBD 2, PSA 107.53, QED 0.47
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2ccc(N3CCOCC3)cc2)Sc2ccccc21
InChIKey: VVZWJRWJMZVZEM-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.5, ALogP 3.81, HBA 5, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cc2cnc(-c3ccccc3)[nH]c2=O)CC1)c1ccccc1
InChIKey: HWGAMKPBIMCJSG-LJQANCHMSA-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 431.54, ALogP 3.53, HBA 4, HBD 2, PSA 86.29, QED 0.63
Compound (SMILES): COc1cccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIKey: WSDRKOOUUZYYPU-SZPZYZBQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 554.67, ALogP 4.94, HBA 8, HBD 1, PSA 75.64, QED 0.36
Compound (SMILES): COc1cc(-c2cc(Sc3nnnn3C)nc(SCc3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIKey: OHPVOWOEJUHCQM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 9620.13 nM (pChEMBL 5.019999980926514)
Descriptors: MW 517.04, ALogP 4.79, HBA 11, HBD 0, PSA 97.07, QED 0.18
Compound (SMILES): CC(=O)OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1
InChIKey: HBGMAKZODNNHNQ-NTETXRHWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 480.57, ALogP 1.56, HBA 6, HBD 2, PSA 100.21, QED 0.61
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cn[nH]c3)nc2n1C
InChIKey: LLGXZQPPWONZHF-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.39, ALogP 1.88, HBA 8, HBD 3, PSA 124.47, QED 0.67
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3cc(F)c(N4CC5CCC4CO5)cc32)CC1
InChIKey: FBQPUXUYYHTETQ-NIZJOAOESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: R132H IDH1 Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 494.61, ALogP 5.16, HBA 6, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): COC(=O)CCCNC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: SUAGSSCPAACYFJ-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 = 8276 nM (pChEMBL 5.079999923706055)
Descriptors: MW 315.35, ALogP 0.41, HBA 5, HBD 3, PSA 127.59, QED 0.52
Compound (SMILES): [2H]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CC(C)(N)C6)ncc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIKey: NRLQMZILGUDIAP-KRJDLQJASA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK-Blue hTLR7 cells assessed as inhibition of TLR7 by cell based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.63, ALogP 2.37, HBA 9, HBD 1, PSA 103.77, QED 0.57
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1Cl
InChIKey: ZGCJQUJPEBQTJO-VFNNOXKTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 309.79, ALogP 3.06, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): C[C@H]1Cn2cnc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1ccc(F)c(C#N)c1
InChIKey: OZIBIXCYSAMOHV-WDEREUQCSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.39, ALogP 3.01, HBA 5, HBD 2, PSA 103.05, QED 0.72
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(Cl)c1
InChIKey: DXPZZYLMEJOKPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 368.78, ALogP 2.96, HBA 7, HBD 2, PSA 111.86, QED 0.57
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2ccc(N)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HICMTJPLOPENMK-LBPRGKRZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 462.86, ALogP 4.76, HBA 4, HBD 3, PSA 97.11, QED 0.51
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)n1CCSCc1ccccc1
InChIKey: ATHVVQOOZYRQFF-UHFFFAOYSA-N
Target: Hydroxyacylglutathione hydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16775
Assay: Inhibition of recombinant human Glyoxalase-2 assessed as reduction of substrate level using S-D-lactoylglutathione as substrate by spectrophotometric method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 327.48, ALogP 4.54, HBA 4, HBD 1, PSA 33.61, QED 0.53
Compound (SMILES): CC(=O)OCC(=O)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: MFVZCSQUWYSGQH-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 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 568.3, ALogP 6.22, HBA 5, HBD 1, PSA 71, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc([C@](C)(O)CO)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: JACFYFFFFZJVJK-IQGLISFBSA-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 = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 481.6, ALogP 2.53, HBA 8, HBD 3, PSA 111.05, QED 0.58
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: BDUMPWXYBZWXTO-VXUPGSCNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 376.39, ALogP -2.48, HBA 8, HBD 5, PSA 168.41, QED 0.38
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(C2=CC(=O)OC2)C3)ccc2c1COC2=O
InChIKey: WJLWVTZSDBXNKW-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells by whole cell voltage clamp electrophysiology assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 426.47, ALogP 1.45, HBA 7, HBD 1, PSA 96.38, QED 0.73
Compound (SMILES): CCNc1ccc2ccc(OCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: GNSMIXHZQZKXIM-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 445.91, ALogP 4.61, HBA 8, HBD 2, PSA 103.77, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(-c2cn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)cc2-c2ccccc2)c1
InChIKey: BTGHWBBTFLLGND-RUZDIDTESA-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 563.7, ALogP 5.69, HBA 5, HBD 2, PSA 91.64, QED 0.29
Compound (SMILES): CC[C@@H](CO)NC(=O)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: WFVNEBLJLQNYKT-YEWWUXTCSA-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 445.49, ALogP 4.82, HBA 2, HBD 4, PSA 77.15, QED 0.42
Compound (SMILES): CC(C)OC1CN(C(=O)NC2CCCCC3C=C(c4ccnc(Nc5cnn(C)c5)n4)C=CC32)C1
InChIKey: XXIOOQODOSHJLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.61, ALogP 3.9, HBA 7, HBD 2, PSA 97.2, QED 0.66
Compound (SMILES): O=C(NC1(CO)CCC1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: QSCDLLAVIRZWGG-SHTZXODSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 428.45, ALogP 4.78, HBA 2, HBD 3, PSA 65.12, QED 0.55
Compound (SMILES): COC(=O)CNC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: INVFFBYTRZEAOL-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 = 802.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.3, ALogP -0.37, HBA 5, HBD 3, PSA 127.59, QED 0.65
Compound (SMILES): CCCN(Cc1ccccc1)Cc1ccc(NCCc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: NJOQPAWRWMKSPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 450.65, ALogP 5.55, HBA 4, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): COc1cc(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)nc(C(F)(F)F)c1
InChIKey: BRGLZBUMIXIAEP-GFCCVEGCSA-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 419.41, ALogP 3.84, HBA 6, HBD 1, PSA 81.93, QED 0.66
Compound (SMILES): O=C(Nc1cccnc1N1CCC2(CC1)CC2)c1cccc(N2CCOCC2)n1
InChIKey: YJGOICMRASFWBI-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 = 860.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.49, ALogP 2.95, HBA 6, HBD 1, PSA 70.59, QED 0.86
Compound (SMILES): CCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC
InChIKey: OQUMCVQSAWPKMT-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human full length liver glucokinase expressed in Escherichia coli incubated for 10 mins in presence of 5 mM glucose by plate reader analysis
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 612.66, ALogP 5.77, HBA 11, HBD 1, PSA 139.35, QED 0.21
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: HSQICHSQBZNXIC-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 421.82, ALogP 3.89, HBA 6, HBD 2, PSA 131.55, QED 0.46
Compound (SMILES): O=C(O)Cn1nc(Cc2nc3cc(Cl)c(OCC(F)F)cc3[nH]2)c2ccccc2c1=O
InChIKey: TWTNNHPLJUYSNI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.81, ALogP 3.25, HBA 6, HBD 2, PSA 110.1, QED 0.45
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc5ncc(N(C)C)nc5c4)n3)nc2)CC1
InChIKey: LQEQTMUEDFLDQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 1705 nM (pChEMBL 5.769999980926514)
Descriptors: MW 497.61, ALogP 3.46, HBA 9, HBD 1, PSA 103.27, QED 0.43
Compound (SMILES): CN(C)CC#Cc1ccc(N[C@H]2CC[C@H](O)CC2)c(C(N)=O)c1
InChIKey: JOURQJQEDNHMDC-SHTZXODSSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 62627 nM (pChEMBL 4.199999809265137)
Descriptors: MW 315.42, ALogP 1.41, HBA 4, HBD 3, PSA 78.59, QED 0.73
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: QIZADITWMZMFLB-MJZVOSTQSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of coagulation factor XIa (unknown origin) assessed as chromogenic substrate hydrolysis using CS-21(66) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 643.1, ALogP 2.89, HBA 9, HBD 3, PSA 162.65, QED 0.21
Compound (SMILES): CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)CC1
InChIKey: NFJBREDEMVGORP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Activity Assay: The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, Inc.) by mobility shift assay (MSA) method. The substrate of the kinase reaction was an FITC-labeled SRCtide peptide included in the kit. An assay buffer [20 mM HEPES, 0.01% Triton X-100 (Trade mark), 2 mM dithiothreitol, pH 7.5] was used and adjusted at 4 μM substrate, 20 mM MgCl2 and 200 μm ATP to obtain a substrate mixture solution. The enzyme solution was also prepared by diluting the dephosphorylated BTK to 0.46 nM using the assay buffer. The 10 mM solution of the test compound in DMSO was further diluted with DMSO to 10 levels of the concentration (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was subjected to a 25-fold dilution with the assay buffer to obtain the drug solutions (4% DMSO solutions). 5 μL of the drug solution or a control solution (4% DMSO-assay buffer), 5 μL of the substrate mixture solution, and 10 μL of the enzyme solution were mixed in the wells of a polypropylene 384-well plate and allowed to react at room temperature for 2 hours, and then quenched by adding 60 μL of the termination buffer included in the kit. Subsequently, the quantities of the substrates (S) and the phosphorylated substrate (P) in the reaction solution were measured using LabChip EZ Reader II system (manufactured by Caliper Life Sciences) according to the protocol of the assay kit.
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 593.66, ALogP 4.79, HBA 7, HBD 3, PSA 133.37, QED 0.27
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(CN4CC[C@H](S(C)(=O)=O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: UUJXSHBZXQJJFO-UQBPGWFLSA-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 615.6, ALogP 4.59, HBA 7, HBD 0, PSA 88.4, QED 0.36
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: NGOMNLMIXONWQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.34, ALogP 2.22, HBA 9, HBD 2, PSA 155, QED 0.39
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: BUAMEGRAPHLCJR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.99, ALogP 4.4, HBA 4, HBD 3, PSA 69.81, QED 0.5
Compound (SMILES): O=C(NC1(CO)CC1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: JQMIGGNRKJNZBN-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 414.43, ALogP 4.39, HBA 2, HBD 3, PSA 65.12, QED 0.58
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccccc2)C(=O)O)cc1
InChIKey: UDVJARRSBSXTLE-FQEVSTJZSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 437.5, ALogP 4.12, HBA 4, HBD 3, PSA 144.26, QED 0.19
Compound (SMILES): CN(C)CCNC(=O)c1ccc(OCc2cncc(-n3ccc4c(N)ncnc43)c2)cc1N
InChIKey: FTQROLYRMOLXPX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 446.52, ALogP 1.85, HBA 9, HBD 3, PSA 137.21, QED 0.35
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4c(-c5ccoc5)ccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: XRCUQWHXCGQOHW-GYBCYKPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 480.56, ALogP 4.05, HBA 8, HBD 1, PSA 93.73, QED 0.38
Compound (SMILES): O=C1c2ccnc(-c3ccc(F)cc3OC(F)(F)F)c2CN1c1ccc(F)cc1
InChIKey: OKEOHJKTOSJWSV-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 406.31, ALogP 5.09, HBA 3, HBD 0, PSA 42.43, QED 0.57
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)C/C(=C\C4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1
InChIKey: WPCLCSAXSXEBAP-PPOKSSTKSA-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 = 30.74 nM (pChEMBL 7.510000228881836)
Descriptors: MW 597.81, ALogP 6.76, HBA 5, HBD 1, PSA 66.37, QED 0.17
Compound (SMILES): Cc1c(C(=O)NCc2ccc(/N=N\c3ccccc3)cc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: UMJJQNIXCOMJGY-MVJHLKBCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 481.6, ALogP 6.37, HBA 6, HBD 2, PSA 91.87, QED 0.19
Compound (SMILES): Cn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: ZQQRBZISYOTWQJ-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 403.41, ALogP 4, HBA 5, HBD 1, PSA 72.7, QED 0.7