lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCC3CCN(C)CC3)c3ccccc3)s2)cc1OC
InChIKey: XYFHAWFMUWLTNQ-PTYUOYDSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 728.69, ALogP 6.56, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): CN1CCN(C2CCN(c3c(Cl)cc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1
InChIKey: METIKVVBMICNBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured by ELISA
Measurement: IC50 = 299.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 622.97, ALogP 6.39, HBA 8, HBD 2, PSA 76.63, QED 0.29
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3ccc(CN)cc3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: NBDUGXKFMCFPBP-RUZDIDTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 535.69, ALogP 5.19, HBA 5, HBD 2, PSA 88.56, QED 0.33
Compound (SMILES): Cc1c(C(=O)O)cnn1-c1ccccc1
InChIKey: USSMIQWDLWJQDQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Binding affinity to Mycobacterium tuberculosis DHFR assessed as dissociation constant
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 202.21, ALogP 1.88, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): Cn1c(NCCCCCCCNc2c3c(nc4cc(Br)ccc24)CCCC3)nc(-c2ccncc2F)cc1=O
InChIKey: BNOBJWLLWDWWHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 593.55, ALogP 6.65, HBA 7, HBD 2, PSA 84.73, QED 0.19
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(Oc3ccc(N)nc3)c12
InChIKey: BEQGHXCLMUKZGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.95, ALogP 4.69, HBA 8, HBD 3, PSA 148.77, QED 0.29
Compound (SMILES): COc1cc(F)ccc1-c1nccc2c1CN(c1ccc(F)cc1)C2=O
InChIKey: BKHDHVURVNJFFH-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 352.34, ALogP 4.2, HBA 3, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): CCOC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: RQZSUCXQRPCPKM-ONDZYYNLSA-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 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 559.58, ALogP 8.23, HBA 3, HBD 1, PSA 66.84, QED 0.27
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC(F)(F)CC2)c1
InChIKey: OONIGLGNZUBQAS-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 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 540.64, ALogP 3.22, HBA 8, HBD 4, PSA 136.55, QED 0.4
Compound (SMILES): CN(C)C(=O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: QVMAVQGRUXVAPD-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 473.43, ALogP 4.69, HBA 4, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(C)cc4)n(Cc4ccco4)c(=O)c23)C1
InChIKey: WFJMRRSUYQEYBB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.63, ALogP 4.04, HBA 8, HBD 1, PSA 97.44, QED 0.31
Compound (SMILES): CCc1ccccc1Cc1cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc2n1C(C)C
InChIKey: RGFFMHCXIJHLSM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal GST tagged human RORgamma LBD using fluorescein-D22 as coactivator incubated for 60 mins by Lanthascreen TR-FRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.68, ALogP 6.1, HBA 4, HBD 1, PSA 68.17, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)CCF)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: NIPBEUFGGWJKLS-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 531.65, ALogP 3.65, HBA 7, HBD 2, PSA 103.87, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(N[C@H]3CN4CCC3CC4)nc12
InChIKey: UKRGSCFMNWWFEJ-NRFANRHFSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.54, ALogP 3.34, HBA 8, HBD 2, PSA 87.03, QED 0.54
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: YABURFQNGXWSGW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 549.72, ALogP 4.28, HBA 8, HBD 2, PSA 110.77, QED 0.31
Compound (SMILES): Nc1c(C(=O)C2CCNCC2)cnn1-c1ccc(OC(F)(F)F)cc1
InChIKey: OOUGXIZAHWLQEM-UHFFFAOYSA-N
Target: Serine protease inhibitor A3N (SINGLE PROTEIN), Mus musculus
UniProt: Q91WP6
Assay: Inhibition of SerpinA3n in mouse ScN2a cells infected with 22L prion assessed as reduction of PrPSc accumulation measured after 3 days by densitometric analysis
Measurement: EC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.33, ALogP 2.54, HBA 6, HBD 2, PSA 82.17, QED 0.82
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CC(S(C)(=O)=O)C3)nc2N2CCC3(CC2)CC3)c1
InChIKey: QEPBLJKQPBDNJQ-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 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 575.76, ALogP 3.02, HBA 8, HBD 2, PSA 128.78, QED 0.52
Compound (SMILES): COc1ccccc1S(=O)(=O)NC(=O)NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIKey: RYAIESRONUNAIG-LFIBNONCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 535.45, ALogP 4.65, HBA 6, HBD 2, PSA 102.32, QED 0.46
Compound (SMILES): CCOc1ccc(C2N=C(Nc3nc4ccc(F)cc4o3)NC(C)=C2C(=O)Nc2cc(C(=O)O)ccn2)c(Cl)c1
InChIKey: ZCYWXEFDWKOBHZ-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 564.96, ALogP 5.14, HBA 9, HBD 4, PSA 150.97, QED 0.24
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccccc3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: BSSZJKSMZININT-KRWDZBQOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Human P2X3 Receptor Inhibition Assay: Stably expressing cell line (C6BU-1 transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded in a 96-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (8.3% fetal bovine serum, 8.3% horse serum, 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, 10% BSA, and 0.08% Pluronic F-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 KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, pH 7.5), each well was added with 40 μL of this buffer. The plate was placed in High-Throughput Screening System FDSS 3000 (Hamamatsu Photonics K.K.). Measurement of fluorescence intensity by FDSS 3000 was started, and 40 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, 50 nM ATP solution (50 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 3 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. The 50% inhibitory concentration (IC50) was calculated under the assumption that the specific maximum fluorescence intensity without test compound is 0% inhibition and that the specific maximum fluorescence intensity when the dilution buffer was added in place of ATP solution is 100% inhibition, to evaluate the inhibitory activity of the test compound. FDSS software (Hamamatsu Photonics K.K.) was used for calculation of the specific maximum fluorescence intensity. IC50 was calculated using Microsoft Excel (Microsoft Corporation) and Ltd.).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.95, ALogP 3.79, HBA 7, HBD 2, PSA 118.68, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UPDFOAXKIVEQLH-CQJMVLFOSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 721.84, ALogP 0.34, HBA 10, HBD 9, PSA 257.59, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)OC
InChIKey: QYBIHGYLUJIPFN-HSSPRWGWSA-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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 343.35, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Cn1ccc(CNC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)n1
InChIKey: MAPUPXRQFUMGHW-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 438.45, ALogP 4.8, HBA 3, HBD 2, PSA 62.71, QED 0.47
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: IERGERBNVOSBQY-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 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 478.6, ALogP 3.42, HBA 7, HBD 3, PSA 110.69, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2cc(F)cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)c2)CCO1
InChIKey: QYUMZNCMAWTKBQ-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 546.67, ALogP 3.42, HBA 7, HBD 3, PSA 111.21, QED 0.47
Compound (SMILES): Cc1cccc(C)c1-c1ccc(C(=O)O)s1
InChIKey: OIKZRFRQYNLPMK-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Binding affinity to castor beans ricin toxin A subunit assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 232.3, ALogP 3.73, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc(N)cc3)CC2)c(=O)c1=O
InChIKey: WCDMDLIDXWBYJH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 405.46, ALogP 2.27, HBA 6, HBD 3, PSA 107.77, QED 0.45
Compound (SMILES): Nc1cc(-c2ccc3occc3n2)cc(N)n1
InChIKey: FPPAJLKYIORDOV-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 = 10 nM (pChEMBL 8)
Descriptors: MW 226.24, ALogP 2.05, HBA 5, HBD 2, PSA 90.96, QED 0.66
Compound (SMILES): CC12CC3CC(NC(=O)N[C@H]4CC[C@H](Oc5ccc(C(=O)O)cc5)CC4)(CC(C1)c1ccccc13)C2
InChIKey: GHQKXHKEINKVMR-XHGGZPDSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 488.63, ALogP 5.98, HBA 3, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)nc(NC(C)(C)CO)c1
InChIKey: PSGGGWWGIHZCHR-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.66, ALogP 3.78, HBA 8, HBD 5, PSA 122.64, QED 0.36
Compound (SMILES): CN(Cc1cccc(C#N)c1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: LCHVMJOXRCSMAG-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.63, ALogP 4.03, HBA 6, HBD 1, PSA 102.46, QED 0.56
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2ccccc2F)nc1Cl
InChIKey: BVKBNCOLWHNRBR-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 345.76, ALogP 4.32, HBA 5, HBD 1, PSA 70.26, QED 0.71
Compound (SMILES): Cc1cccc2[nH]cc(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c12
InChIKey: WIMZRQFCXZFUHW-WYMPLXKRSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.86, ALogP 3.82, HBA 2, HBD 4, PSA 76.06, QED 0.32
Compound (SMILES): O=C(NCCc1c(F)cccc1Cl)Nc1ccc(Cl)cc1
InChIKey: DEDXATPZYFBFQH-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.19, ALogP 4.5, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCCNC3)c12
InChIKey: OXGITBJHMGIOAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.99, ALogP 4.05, HBA 7, HBD 3, PSA 121.89, QED 0.35
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cc1
InChIKey: KOELDDBGBPRSEI-ZDCRTTOTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.72, ALogP 4.13, HBA 5, HBD 4, PSA 122.55, QED 0.27
Compound (SMILES): CNCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-n3cccn3)c(F)c1)C2
InChIKey: PPXTVIJSRFXYPB-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 477.57, ALogP 3.46, HBA 6, HBD 1, PSA 80.12, QED 0.44
Compound (SMILES): COc1cc2nc(Nc3cc(C)nc(-n4nc(C)cc4C)n3)[nH]c2cc1OC
InChIKey: QXZWZORWYJKSIO-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 3.22, HBA 8, HBD 2, PSA 102.77, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIKey: JCHMWEAETFHRMB-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 424.48, ALogP 2.64, HBA 6, HBD 1, PSA 88.96, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CN(CCN(C)C)C2=O
InChIKey: NRWFPNWRYAABMA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 582.62, ALogP 5.27, HBA 6, HBD 1, PSA 84, QED 0.43
Compound (SMILES): O=C(CNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)NC1CC1
InChIKey: UWRTYGNSQQUYOR-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.45, ALogP 4.14, HBA 2, HBD 3, PSA 73.99, QED 0.54
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccccc3)CC2)cc1F
InChIKey: YGCDGFNMFBCJAB-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.57, ALogP 3.68, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(CC5CC5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: IQAXJVBGIYHEKZ-LALUYCJQSA-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 478.53, ALogP 3.23, HBA 9, HBD 3, PSA 120.34, QED 0.37
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(F)c(F)c(C2CC2)c1
InChIKey: RWZHJLJTOIYCEM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 545.61, ALogP 2.76, HBA 6, HBD 1, PSA 88.18, QED 0.54
Compound (SMILES): Cc1nc(OCc2ccccc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: MLAPBLMPGXKRBF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.38, ALogP 3.49, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C34CCC(CC3)C4)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: OUOKJCMGBSGMTJ-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 531.7, ALogP 4.32, HBA 5, HBD 1, PSA 82.85, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2cc(B(O)O)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: RCUXBJHWFZWDBM-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 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 534.74
Compound (SMILES): COc1cc(N(Cc2ccc(F)cc2)C(=O)NCCCn2cncc2C)ccc1OCCc1ccnc(N)c1
InChIKey: SCKZRRWYCXYRLZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 532.62, ALogP 4.74, HBA 7, HBD 2, PSA 107.53, QED 0.26
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(N[C@H]2CCOC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: VHCBSGGZZKSWKX-ZBFHGGJFSA-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 486.5, ALogP 3.94, HBA 7, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@@H](CO)C(F)(F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: KNDMLLQINFHOIQ-FQEVSTJZSA-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 591.58, ALogP 3.95, HBA 7, HBD 1, PSA 83.72, QED 0.42
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncc(F)cc45)n3)nc2)CC1
InChIKey: RFIGWPQOEOBWCN-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.58, ALogP 4.63, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2Nc2cccc(Cl)c2C)cc1
InChIKey: LMRZMKVQRBRGBG-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase I using DNA pBR322 as substrate assessed as DNA relaxation incubated for 45 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 367.84, ALogP 5.05, HBA 4, HBD 2, PSA 63.25, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)c2ncc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: NLYFUCSOOYVWSB-KXQOOQHDSA-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 545.66, ALogP 4.62, HBA 8, HBD 2, PSA 115.17, QED 0.54
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)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: WPGJRPQSWJRMSM-BNMXETRVSA-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 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1459.68
Compound (SMILES): Cc1n[nH]c(C)c1CCCOc1cc(OCCCc2cn(CCOCCOCCOCCOCCNC(=O)C3CCC(CN4C(=O)C=CC4=O)CC3)nn2)cc(C(=O)O)c1
InChIKey: AVALWFKKPLBJCO-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human TTR assessed as binding constant in PBS buffer at pH 7.4 measured after 20 mins fluorescence polarization assay
Measurement: Kd = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 837.97, ALogP 3.25, HBA 14, HBD 3, PSA 218.55, QED 0.07
Compound (SMILES): Cc1cc(NC(=O)c2ccc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: NEIFXYGUJVPEQD-BHVANESWSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 515.63, ALogP 5.05, HBA 6, HBD 2, PSA 89.39, QED 0.56
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc3cccn3cn2)c1
InChIKey: ZDBFTVOIUDOUMA-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.42, ALogP 3.06, HBA 6, HBD 1, PSA 77.11, QED 0.59
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)c(Cl)c2)nc(-n2nc(C)cc2C)n1
InChIKey: NCTVTJSVXURAKH-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 381.79, ALogP 5, HBA 5, HBD 1, PSA 55.63, QED 0.69
Compound (SMILES): Nc1nc(NCc2ccc(OCCCCC(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: FRNQVYATKNOAPE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 162.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 438.45, ALogP 2.03, HBA 11, HBD 4, PSA 165.72, QED 0.16
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4cccc(N)c4o3)=NC2c2ccc(F)cc2Cl)cn1
InChIKey: MINVWDFGTMOUCT-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 522.97, ALogP 4.12, HBA 9, HBD 4, PSA 135.39, QED 0.28
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
InChIKey: WVCIHSCTNVXOMQ-XNTDXEJSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to N-terminal NLuc tagged human A1 adenosine receptor expressed in Flp-In-CHO cells by competitive binding assay
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 959.89
Compound (SMILES): CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncco1
InChIKey: KHUZWZBJQFESGS-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 420.86, ALogP 4.36, HBA 8, HBD 2, PSA 108.77, QED 0.46
Compound (SMILES): CN(c1ncnc2[nH]c3cc(Cl)ccc3c12)[C@H]1CCCN(CCC#N)C1
InChIKey: DLORPOXOKVMFDB-AWEZNQCLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 368.87, ALogP 3.58, HBA 5, HBD 1, PSA 71.84, QED 0.76
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OCC(=O)O)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: DRAJURFLRLNNCB-MYKRZTLLSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 692.09, ALogP 4.28, HBA 7, HBD 4, PSA 160.13, QED 0.18
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCCC(=O)NO
InChIKey: NYOLHHSKTWYKOU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 361.44, ALogP 2.39, HBA 5, HBD 3, PSA 92.59, QED 0.34
Compound (SMILES): C[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1
InChIKey: UBMGXAJVWWFLCY-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 26.95 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.42, ALogP 1.31, HBA 5, HBD 2, PSA 87.2, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)c2cc(C)c(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: PZURWNXAOCAIEB-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 578.69, ALogP 3.7, HBA 8, HBD 3, PSA 127.76, QED 0.43
Compound (SMILES): N[C@@H]1CS[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]1O
InChIKey: DLOSJENCHVOYJS-IXPVHAAZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from recombinant human A1 adenosine receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 502.77, ALogP 2.63, HBA 8, HBD 3, PSA 101.88, QED 0.37
Compound (SMILES): CCCCCCOc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: QIOKSPZUTVTTSH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha-LBD expressed in African green monkey COS-1 cells assessed as dissociated constant incubated for 2 hrs by tryptophan fluorescence quenching assay
Measurement: Kd = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 449.6, ALogP 6.43, HBA 5, HBD 1, PSA 77.24, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIKey: BNJODGRNFTYYKB-LRMMECSQSA-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 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 1086.22
Compound (SMILES): CC1=C(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: FOMQTAPOLRVUNB-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 523.98, ALogP 5.9, HBA 7, HBD 4, PSA 120.23, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cc(C(=O)NC4CCCCC4)ccc3c2C)cc1
InChIKey: SWEUJBDCXSYSGQ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human DDR1 (492 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 539.6, ALogP 4.43, HBA 8, HBD 4, PSA 160.93, QED 0.26
Compound (SMILES): C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O)N1CCC2(CC2)C1
InChIKey: NSPVJYIUPCTVQW-BVZFJXPGSA-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 569.6, ALogP 5.52, HBA 6, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: UMHPMZBAXDTQIK-SSKFGXFMSA-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 584.04, ALogP 4.26, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(OCC=C(C)C)cc3O2)cc1
InChIKey: OEOPBOGVRHQHSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 354.4, ALogP 4.45, HBA 5, HBD 1, PSA 64.99, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)cc1
InChIKey: BUXCOYHTBSPMTD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 378.44, ALogP 5.43, HBA 5, HBD 1, PSA 70.83, QED 0.5
Compound (SMILES): Cn1cnnc1[C@H](F)[C@](C)(F)c1cccc(N2Cc3c(cc(C4CC4)cc3C(F)(F)F)C2=O)c1
InChIKey: NPLJWYBSJBJZDL-NZQKXSOJSA-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 476.45, ALogP 5.77, HBA 4, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): COc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CCC4)n3)cc2)n1
InChIKey: RRZGDWCULICCHC-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 482.57, ALogP 3.15, HBA 8, HBD 2, PSA 136.06, QED 0.5
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OCc1ccccc1
InChIKey: CNPVASHDPUJKPV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 688.79, ALogP 6.71, HBA 10, HBD 1, PSA 120.18, QED 0.16
Compound (SMILES): COc1cc(C(F)(F)F)cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1
InChIKey: GVANWEJQOKJHJE-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 437.45, ALogP 4.34, HBA 7, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccc(C)cc1C)CC2=O
InChIKey: PJYWGNMWEJXUKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 336.43, ALogP 5.35, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): Cn1c(=O)cc(NC(C)(C)c2ncc(C3CC3)cn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIKey: NSEPTCJLWMVQFB-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.98, ALogP 5.22, HBA 8, HBD 2, PSA 108.52, QED 0.36
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: DEEJZWCXZKOVDU-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 = 3779 nM (pChEMBL 5.420000076293945)
Descriptors: MW 535.18, ALogP 7.14, HBA 4, HBD 3, PSA 69.81, QED 0.2
Compound (SMILES): CCc1cc(N(C)CCOC)c2ccc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: OVKYVCDDPAXHHE-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 561.69, ALogP 4.78, HBA 10, HBD 1, PSA 112.8, QED 0.25
Compound (SMILES): O=P(O)(O)Oc1cc(F)c(-c2cc(OP(=O)(O)O)c(OP(=O)(O)O)cc2F)cc1OP(=O)(O)O
InChIKey: VYMXQMGWIPASSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of 2-FAM-InsP5 binding to human SHIP2 catalytic domain (419 to 832 residues) assessed as change in polarization by fluorescence polarization based displacement assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 574.1, ALogP 1.52, HBA 8, HBD 8, PSA 267.04, QED 0.2
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@H]1C[C@@H](CO)NC1=O
InChIKey: QHZOFIIZYHESTA-KSSFIOAISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.41, ALogP 2.55, HBA 3, HBD 4, PSA 94.22, QED 0.48
Compound (SMILES): CCC(=O)N(C[C@@H](C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: PABZPWFOALFERZ-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 364.53, ALogP 4.77, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4cn[nH]c4)c3c2C1
InChIKey: UUDFSTGSYHGEEV-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 365.22, ALogP 2.74, HBA 3, HBD 3, PSA 85.01, QED 0.65
Compound (SMILES): Fc1ncccc1-c1cnc2c(c1)[nH]c1ccncc12
InChIKey: WRHATIIPPJXNIK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 264.26, ALogP 3.31, HBA 3, HBD 1, PSA 54.46, QED 0.54