lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UICVQJGBBAMKDX-YKJXLCRQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1873.26
Compound (SMILES): COc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1NS(=O)(=O)NC(=O)OCC(C)C
InChIKey: ARUYGOIPZUSFBZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Non-competitive inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli assessed as inhibition constant using linoleic acid as substrate
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 435.48, ALogP 4.02, HBA 5, HBD 3, PSA 109.52, QED 0.52
Compound (SMILES): Cc1nc(OCc2cncs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: UBGUCDLLEIGHHP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) by TR FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 338.4, ALogP 2.95, HBA 7, HBD 2, PSA 102.6, QED 0.59
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3ccccc3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: SBUZNMQCWNZGOV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 494.58, ALogP 4.05, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PKERXAQSXFSAIU-BRWVUGGUSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 478.49, ALogP -0.82, HBA 11, HBD 3, PSA 184.42, QED 0.39
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1
InChIKey: AXIMWGIJSAJOAU-VDYROPKHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells by radioligand binding assay
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 816.8, ALogP 6.44, HBA 6, HBD 3, PSA 136.28, QED 0.16
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)ncc1Cl
InChIKey: BQBNNWRZUBCTKL-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 387.9, ALogP 4.28, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ASLOBMSYWWVZKE-TXEJJXNPSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 = 2708 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.4, ALogP 3.02, HBA 6, HBD 4, PSA 118.95, QED 0.62
Compound (SMILES): CCCNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: WWLPKBBAWLOBCT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.2, ALogP 2.75, HBA 6, HBD 4, PSA 124.67, QED 0.26
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSCS2
InChIKey: UPLKJPLAVVLRRJ-JTFWLEIXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha2beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1861.92
Compound (SMILES): CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1
InChIKey: JDJOUBVVSQDIRC-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 1919 nM (pChEMBL 5.71999979019165)
Descriptors: MW 490.47, ALogP 4.71, HBA 6, HBD 3, PSA 106.49, QED 0.46
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-TXJOQVMLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 662.86, ALogP 4.57, HBA 6, HBD 4, PSA 153.36, QED 0.22
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1Br)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: VZFUYGMPZLYIRM-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 500.4, ALogP 2.74, HBA 8, HBD 3, PSA 95.82, QED 0.5
Compound (SMILES): Cc1ccc(/N=N/c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)c(Cl)c2)cc1
InChIKey: OAJFKSYANAAIQN-BYYHNAKLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.94, ALogP 6.93, HBA 5, HBD 1, PSA 80.48, QED 0.36
Compound (SMILES): CN(CCOc1ccc(C(=O)NO)cc1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: RQNYNPQSFZHGLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.39, ALogP 1, HBA 11, HBD 3, PSA 156.93, QED 0.3
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cccnc1
InChIKey: WPNSSLIORWWCLI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 3.86, HBA 6, HBD 1, PSA 97.31, QED 0.49
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccc(/C=C/C(=O)NO)cc3)c2c1
InChIKey: OYBVTGFAJIQMPF-RUDMXATFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (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 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 379.42, ALogP 2.67, HBA 4, HBD 4, PSA 103.45, QED 0.29
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCN(C)CCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: GMKBCIVCVYKVBE-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 609.78, ALogP 3.36, HBA 9, HBD 3, PSA 136.63, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MNCXDBZMFJGEHV-JPVKUASSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured after 60 mins by microplate reader analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1635.92
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OC)c(OC)c3)c3c(N)ncnc32)CC1
InChIKey: OTUXEWXWBIXPSF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 479.59, ALogP 2.59, HBA 9, HBD 1, PSA 111.63, QED 0.35
Compound (SMILES): Cc1nnn(C)c1-c1cc(F)c2c3ncc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: IUZLBZYYGQFQJZ-GDLZYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: All assay components were dissolved in buffer composition 20 mM Hepes pH 7.5, 150 mM NaCl, 5 mM DTT, 0.005% Tween 20, and 100 ug/ml BSA for BRD4 (1-477 and 44-460). The final concentrations of the bromodomain proteins are 1.6 nM BRD4(44-168), 1 nM BRD4(333-460), and 1 nM BRD4(1-477 or 44-460), and the fluorescent probe molecule is 100 nM, 50 nM, and 7.5 nM respectively. All proteins were biotinylated. A streptavidin labeled with terbium cryptate (Cisbio SA-Tb) was used as detection, and pre-mixed with the bromodomain protein at a final concentration of 0.2 nM. In some instances for BRD4 (44-460), anti-His terbium cryptate was used as a detection. 7.5 nl of dose-responsed test compound or dmso vehicle (0.0375%) was pre-spotted in a black Corning 384 well plate and 10 ul each of bromodomain/detection reagent and fluorescent small molecule solution were added to the plate, and the reaction incubated for 60 min at room temperature. Plates were then read on EnVision plate reader, (λex=340 nm, acceptor λEm=520 nm, and donor λEm=615 nm, LANCE D400 mirror). Time resolved fluorescence intensity measurements were made at both emissions, and the ratio of acceptor/donor was calculated and used for data analysis.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: WWVQEDHOKLQQAY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of N-terminal His-tagged mouse sEH (2 to 554 residues) expressed in Escherichia coli Rosetta2 (DE3) assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 519.52, ALogP 5.15, HBA 4, HBD 2, PSA 80.2, QED 0.33
Compound (SMILES): CCOc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: GJPPOIFEILEWEW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.36, ALogP 3.48, HBA 6, HBD 1, PSA 108.21, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nccnc45)C3)n2-c2ccccc2F)nc1
InChIKey: ARCOJIXZDJYBCH-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human TNKS1 (1030 to 1317 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.55, ALogP 4.49, HBA 8, HBD 1, PSA 107.71, QED 0.34
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C
InChIKey: HJGFOCHMELDHHX-UHFFFAOYSA-O
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at NlucN/mini-Gi protein-fused human H2R stably expressed in HEK293T cells assessed as induction of mini-Gi protein recruitment using furimazine as substrate measured for 45 mins by luminescence assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 674, ALogP 7.1, HBA 5, HBD 4, PSA 125.54, QED 0.04
Compound (SMILES): CCNC(=O)Nc1ccc(Nc2ncnc3c2OC(C)(C)C(=O)N3)cc1
InChIKey: NUUJOEUVBDQTTH-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 2.47, HBA 6, HBD 4, PSA 117.27, QED 0.67
Compound (SMILES): O=C(NCCNS(=O)(=O)c1sccc1-c1ccccc1Oc1ccc(O)c(O)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FQZFVASYEXXPIM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 661.6, ALogP 6.76, HBA 7, HBD 5, PSA 136.99, QED 0.08
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: AVSRJYMYJIKOOD-FQKQOIFNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 629.08, ALogP 2.89, HBA 9, HBD 3, PSA 162.65, QED 0.22
Compound (SMILES): CCCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MILNGRIOFATLCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1AR (unknown origin)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 317.86, ALogP 4.95, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CCc1cc(N2CCOCC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: YLOZWGRXWJXLGC-UHFFFAOYSA-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 481.56, ALogP 3.92, HBA 9, HBD 1, PSA 104.21, QED 0.39
Compound (SMILES): FC(F)(F)c1cc(NCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccn1
InChIKey: QWSDRNYEGNKRGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 411.39, ALogP 5.09, HBA 6, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): COc1cccc(C#Cc2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)c1
InChIKey: VBFZMYKJVWSVTO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 4.47, HBA 6, HBD 1, PSA 93.65, QED 0.44
Compound (SMILES): CC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(OCCCCCCC(=O)NO)cc1
InChIKey: QYGMMAXPTRPJTK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 4.92, HBA 5, HBD 3, PSA 82.03, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: UVJBRYNBZSRMBZ-QBVFIYOBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 1828.17
Compound (SMILES): Cc1ccc(/N=N/c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)cc1
InChIKey: WMNPFYSBCBJSHJ-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 418.49, ALogP 6.27, HBA 5, HBD 1, PSA 80.48, QED 0.42
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nccc2n1C
InChIKey: IIQUXXSOBKJAFI-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT 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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 255.32, ALogP 2.02, HBA 5, HBD 1, PSA 70.87, QED 0.85
Compound (SMILES): CC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(C(F)(F)F)cc3n2)c2ccccc2c1=O
InChIKey: PJAMLCJMNSVQOI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.45, ALogP 4.09, HBA 7, HBD 1, PSA 98.72, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: AUEMIAAGFHBEHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 455.48, ALogP 2.85, HBA 10, HBD 4, PSA 162.28, QED 0.27
Compound (SMILES): CCOCCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1
InChIKey: AZZWEVRFJNKFMF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 472.55, ALogP 3.05, HBA 6, HBD 0, PSA 58.14, QED 0.52
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)[C@@H](c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: KTJLSJPIOOTQQU-OAQYLSRUSA-N
Target: Galactokinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9R0N0
Assay: Inhibition of mouse GALK1
Measurement: IC50 = 30610 nM (pChEMBL 4.510000228881836)
Descriptors: MW 504.98, ALogP 3.81, HBA 9, HBD 4, PSA 135.39, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)NCC(N)=O
InChIKey: LCMPJODVRWZXLL-LJQANCHMSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q924H0
Assay: Displacement of [125I]-1DMeNPFF from mouse NPFF2R receptor by TopCount scintillation counting method
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 436.52, ALogP 0.47, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): COc1cc2c3c(c1O)-c1c(cccc1OC)C[C@@H]3N(C)CC2
InChIKey: RQCOQZNIQLKGTN-ZDUSSCGKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.38, ALogP 3.16, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COC(=O)CCCCCCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1c2c(c(C)n1C)C(=O)CCCC2
InChIKey: LGQXRFBPIUIEDL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 617.77, ALogP 4.41, HBA 9, HBD 1, PSA 133.24, QED 0.2
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1)C(=O)O
InChIKey: MYQVZSHBWVQUNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.37, ALogP 3.22, HBA 7, HBD 1, PSA 95.58, QED 0.61
Compound (SMILES): Cc1cnc(Nc2nccs2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: BZDDMJSVJIWUNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.44, ALogP 2.09, HBA 7, HBD 2, PSA 83.04, QED 0.89
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C/CO4)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: CETIBYSEEVJRNF-KCUILIDKSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as reduction in OATP 1B1-mediated [3H]-pitavastatin uptake preincubated for 30 mins followed by [3H]-pitavastatin addition and measured after 2 mins by liquid scintillation analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1329.63
Compound (SMILES): O=C(NCCN1CCCCC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: BACAFWUTNOGATK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition on hERG expressed in HEK293 cells by Qpatch method
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 400.48, ALogP 3.22, HBA 5, HBD 1, PSA 66.71, QED 0.42
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: ISYOOTUPLKWBDU-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): Cc1ccc(/N=N/c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)c(C(F)(F)F)c2)cc1
InChIKey: PFZPYODVSDTRAU-NVQSTNCTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.49, ALogP 7.29, HBA 5, HBD 1, PSA 80.48, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC(CCO)C2)cc1
InChIKey: ICYLNMSMBLVLBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3093 nM (pChEMBL 5.510000228881836)
Descriptors: MW 313.38, ALogP -0.87, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): O=S(=O)(NCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccccc2Oc2ccc(O)c(O)c2)s1
InChIKey: POROYFCLMLQLJR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 677.67, ALogP 6.92, HBA 7, HBD 5, PSA 119.92, QED 0.06
Compound (SMILES): COC(=O)CNC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: AQPXDWAVHWVQGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 287.3, ALogP -0.37, HBA 5, HBD 3, PSA 127.59, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZSOIDHSETFVUPV-IBQGDXEASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recruitment of PDZ-RhoGEF Galpha12 to cell membrane by BRET-based G protein dissociation assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1222.46
Compound (SMILES): CC(=O)N[C@H]1CC(=O)N(C)CCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: RFDXBWAKPXTPCV-ZJZGAYNASA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 685.85, ALogP 0.78, HBA 9, HBD 7, PSA 228.57, QED 0.08
Compound (SMILES): Cc1cnc(Nc2ccc(F)c(N)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: DWFMCQDMISEREG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 370.43, ALogP 2.36, HBA 6, HBD 3, PSA 96.17, QED 0.72
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCCOC)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: BXHYPQQCZIJJEN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 3.05, HBA 6, HBD 0, PSA 58.14, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIKey: UGOBQJRFKGTTRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1529 nM (pChEMBL 5.820000171661377)
Descriptors: MW 316.34, ALogP 1.06, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1cc(-c2cc3[nH]nc(N[C@@H]4CCNC[C@H]4F)c3cc2C2CC2)cc(C)n1
InChIKey: JUSJRQVEHUHMRQ-WOJBJXKFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.48, ALogP 4.23, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)[C@H](CCO)C2)cc1
InChIKey: URRVQZIATPXFAS-GOSISDBHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 826.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 403.5, ALogP 1.04, HBA 5, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(C)(F)F)cc13
InChIKey: GDTQGQQSMOOSMP-AYBZRNKSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Citalopram from sigma-2 receptor (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 305.41, ALogP 4.49, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCOC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XCOQTFFMFTWVMC-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as inhibition of AKT phosphorylation at Ser473 residue incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 567.69, ALogP 4.76, HBA 9, HBD 1, PSA 121.8, QED 0.43
Compound (SMILES): C=CC(=O)N1CCN(CCCCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: MOCIDOAKXWFCQL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 507.64, ALogP 3.37, HBA 9, HBD 1, PSA 111.63, QED 0.29
Compound (SMILES): Cc1cnc(Nc2ccc(N3C4CCC3COC4)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: TYOGCTAQTSUSOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.57, ALogP 3, HBA 7, HBD 2, PSA 82.62, QED 0.74
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCC(=O)Nc4ccc(N5CCN(C)CC5)c(Cl)c4)cc3)nc2c1
InChIKey: UZWCUBDJHDWTFV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD1 (unknown origin) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 564.04, ALogP 4.03, HBA 8, HBD 2, PSA 109.02, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: CRLGCHNGOJRZNC-QWMLEZLWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1981.36
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: JHIRSHLLKDOJGA-LPJYYAHMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1912.24
Compound (SMILES): CN(C)CCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: JURVYRCHCAKIQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition on hERG expressed in HEK293 cells by Qpatch method
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 360.42, ALogP 2.29, HBA 5, HBD 1, PSA 66.71, QED 0.45
Compound (SMILES): CNc1ccc2ccc(CCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: YHZYPKWTCPOYBQ-UHFFFAOYSA-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 395.47, ALogP 3.77, HBA 7, HBD 2, PSA 94.54, QED 0.47
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc3ccccc23)o1)C(=O)O
InChIKey: YLWMRBOWTQMGIW-CQSZACIVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 324.34, ALogP 2.24, HBA 4, HBD 3, PSA 105.56, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1c1cc2c(N)ncnc2n1C
InChIKey: HJAJWIUCEYNBJM-MRVPVSSYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT 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 = 6832 nM (pChEMBL 5.170000076293945)
Descriptors: MW 231.3, ALogP 1.54, HBA 5, HBD 1, PSA 59.97, QED 0.81
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NNYWSHZCWMAGJQ-REGFRKHLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Inhibition [125I]-[Nle75,Tyr77][Pyr1]-Ape13 binding to YFP-tagged human APJ E20A mutant expressed in HEK293 cell membranes incubated for 1 hr by scintillation counting method
Measurement: IC50 = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1137.39
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc(Nc2ncnc3c2OC(C)(C)C(=O)N3)cc1
InChIKey: KFACNDRHPRGUQS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 3.25, HBA 6, HBD 4, PSA 117.27, QED 0.65
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(CCNC(=O)c2ccccc2-n2nccn2)c1
InChIKey: AMTAVIZAVFJXIJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 624.72, ALogP 4.42, HBA 8, HBD 2, PSA 135.52, QED 0.22
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@@H]4[C@@H](COP(=O)(S)O[C@@H]2[C@@H]3O)C[C@@H](Oc2ccncn2)[C@@H]4F)c(=O)[nH]1
InChIKey: NBTGHBHVPPFXTL-OMXPKPSISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 667.53, ALogP 1.45, HBA 16, HBD 5, PSA 225.12, QED 0.2
Compound (SMILES): Oc1cccc([C@]23CCC[C@H](NCC2)[C@H]3O)c1
InChIKey: SCLHPUJRNBPHLE-MJBXVCDLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 1.54, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1F
InChIKey: XVGMRZRHSRQQFG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 1 hr in presence of veratridine and anthropleurin-C by sodium influx assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 536.67, ALogP 5.27, HBA 5, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): Cc1nc(N)c2c(C#N)c(-c3cccnc3)[nH]c2n1
InChIKey: AWVFEGNSWDVVKZ-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 250.26, ALogP 1.78, HBA 5, HBD 2, PSA 104.27, QED 0.68
Compound (SMILES): CNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MXZLWDMMDSHACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-mediated cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 275.78, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCCS(=O)(=O)N[C@H]1CCCN(C(C)=O)[C@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: PGPHOCNBEFFTNM-YRPNKDGESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Orexin Type 2 Receptor Agonist Activity: Chinese hamster ovary (CHO) dhfr-cells forcibly expressing human orexin type 2 receptor (hOX2R) were seeded in each well of Black clear bottom plate (384 wells) (Becton, Dickinson and Company) by 10,000 cells, and cultured for 16 hr in an MEM-alpha (Nikken-Bio Co., Ltd.) medium containing 100 U/ml penicillin, 100 μg/ml streptomycin, 0.5 g/ml G418 (all above Invitrogen), and 10% fetal calf serum (Thermo), under the conditions of 37° C., 5% CO2. After removal of the medium, 30 μL of assay buffer 1 (0.1% bovine serum albumin (Wako Pure Chemical Industries, Ltd.), 1.25 mM probenecid, 10% B2-Quencher, 2.5 μg/mL Fluo-4AM, 10 mM HEPES (DOJINDO)) was added, and the cells were incubated for 60 min under the conditions of 37° C., 5% CO2. A test compound was dissolved in dimethyl sulfoxide to 10 mM, and then diluted with assay buffer 2 (20 mM HEPES, Hanks' balanced salt solution (Invitrogen), 0.1% bovine serum albumin). For the reaction, a test compound solution (10 μL) was added using Fluorescent Imaging Plate Reader TETRA (FLIPR TETRA; manufactured by Molecular Devices), a fluorescence value (excitation wavelength 488 nm, measurement wavelength 570 nm) of each well was measured every one second for 1 min, and the agonist activity was determined using the area of the fluorescence value as an indicator of intracellular Ca2+ concentration. The agonist activity of the test compound was calculated assuming that the fluorescence value of the well added with only the dilution buffer was 0% and the fluorescence value of the well added with 10 nM human orexin B (PEPTIDE INSTITUTE, INC.) buffer was 100%. The agonist activity values EC50 and Emax of each compound are shown below. As used herein, Emax indicates the value at 30 uM concentration when orexin B is converted to a full agonist (maximum value of agonist activity: 100%). As is clear from the results, the compound of the present invention was shown to have an agonist activity on hOX2R.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.6, ALogP 2.93, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): N#CC1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIKey: CDTXEVWHMGPGKZ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells at 10 uM by 1H NMR analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 349.4, ALogP 1.74, HBA 7, HBD 1, PSA 107.69, QED 0.9
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](N)CC3)n2)cc1
InChIKey: ASLOBMSYWWVZKE-HAQNSBGRSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 = 1472.5 nM (pChEMBL 5.829999923706055)
Descriptors: MW 394.4, ALogP 3.02, HBA 6, HBD 4, PSA 118.95, QED 0.62
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc(Br)cc1
InChIKey: HBKXKIGCMXKNTC-VXLYETTFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused human PPARgamma LBD in HepG2 cells assessed as transactivation incubated for 20 hrs measured by luminometer
Measurement: EC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 483.34, ALogP 4.94, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCCNC(=O)CCc2nc3cc(OC)ccc3[nH]2)cc1)c1ccccc1
InChIKey: HQJAAMFRZYIEQD-LKSPLNBLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation by dual luciferase reporter gene assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 670.85, ALogP 8.09, HBA 5, HBD 4, PSA 116.34, QED 0.05
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCOCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: KDSLANAJQYLHMO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 582.71, ALogP 3.05, HBA 9, HBD 3, PSA 142.62, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O
InChIKey: NVEUMOAVDZBVON-RUQMXQSSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured after 60 mins by microplate reader analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1432.72
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#N
InChIKey: WNLPWNMRUBMZBY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.41, ALogP 2.2, HBA 7, HBD 2, PSA 120.24, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)Oc1ccccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: FUPWKQSZHNEKIW-UHFFFAOYSA-N
Target: Peroxisomal multifunctional enzyme type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51659
Assay: Inhibition of HSD17B4 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.36, ALogP 4.33, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): CN1CCC(c2ccccc2)(c2ccccc2)C1
InChIKey: FYBFKIKMIMZJGI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 237.35, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: VXVNSDXGZQXERO-NXDMJTDOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recruitment of PDZ-RhoGEF Galpha12 to cell membrane by BRET-based G protein dissociation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1020.2
Compound (SMILES): Cc1nc(OCc2ccsc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: BWRQNVDGLTUELI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) by TR FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.41, ALogP 3.55, HBA 6, HBD 2, PSA 89.71, QED 0.59
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(O)cc4)n[nH]c3c2)cc1
InChIKey: UQFLZQOPBKGNBX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52