lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc1
InChIKey: VELVDAASTYCGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 452.47, ALogP 3.39, HBA 8, HBD 2, PSA 116.54, QED 0.42
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3ccnc4[nH]ccc34)nc(N3CCOCC3)n2)cc1
InChIKey: OQHLRBUFWDMIIG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using isoform-specific probe substrates preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.48, ALogP 2.75, HBA 8, HBD 1, PSA 109.36, QED 0.5
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]cnc2c1
InChIKey: XAGZDGDLYLQXQM-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagged human STAT3 C328A mutant (127 to 711 residues) DNA-binding activity transfected in v-Src transformed mouse NIH3T3 cell nuclear extract preincubated for 30 mins followed by addition of radiolabeled hSIE and measured after 30 mins by EMSA analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 647.63, ALogP 5.06, HBA 6, HBD 1, PSA 116.33, QED 0.17
Compound (SMILES): COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: BQCRMLSBGAKPFW-RTPDKIPNSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 537.89, ALogP -0.02, HBA 12, HBD 6, PSA 201.54, QED 0.17
Compound (SMILES): CCCc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: XAZGRAYUJBLSIW-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 231.34, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JJISSBKYYCWHFH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 446.61, ALogP 5.41, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCn1cc(CNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)cn1
InChIKey: QFDAPLRSMFECOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by UV-vis spectrophotometry based Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 357.46, ALogP 4.25, HBA 4, HBD 2, PSA 58.53, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C(C)c4nnc(-c5ccc(F)cc5)o4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: UHXDASISMPMKEV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human His-tagged PDGFRB cytoplasmic domain expressed in baculovirus expression system using peptide substrate measured after 1 hr by mobility shift assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 657.72, ALogP 7.61, HBA 9, HBD 1, PSA 111.84, QED 0.14
Compound (SMILES): O=C(c1ccc(OCCCN2CCC(c3ccncc3)CC2)cc1)C1CC1
InChIKey: XFNQPNJGEZOKCM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 364.49, ALogP 4.32, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): Cc1ncc(-c2nc3c(-c4ccc5c(c4)[C@@]4(CCCN4C(=O)C4CC4)C(=O)N5C)ncnc3n2C)cn1
InChIKey: MHEWWXGARXQJFP-MHZLTWQESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.56, ALogP 3, HBA 8, HBD 0, PSA 110, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccccc1
InChIKey: VREKBHVPVINEDT-ISKFKSNPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]-Kp-10 from human Kiss1 receptor by TopCount scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 500.6, ALogP 1.91, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1cccc2ccccc12
InChIKey: JSYAAQWLHIRCII-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate measured after 60 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.34, ALogP 2.76, HBA 6, HBD 1, PSA 86.69, QED 0.61
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(-c3cccc4ccccc34)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AETQUGIIFBPWMW-YJLRWSCOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 3.251 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1150.36
Compound (SMILES): CN1C(=O)[C@@H](O)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: KAKUQEOIEAWDFB-VMIIQTFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as IL-17 production by ELISA
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 640.55, ALogP 3.92, HBA 5, HBD 1, PSA 94.99, QED 0.4
Compound (SMILES): CCCc1cccc2c1CC[C@@H]1CNCCN21
InChIKey: GJVPUHJMJVJTOE-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-DOI from recombinant human 5HT2AR transfected in human HEK293 cells incubated for 45 mins by radioligand binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 230.35, ALogP 2.36, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(N4CCCC4)cc3C2=O)ccc1O
InChIKey: NVQINGBIQLEIMK-MHWRWJLKSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of hCES2A in human HepG2 cells assessed as reduction in fluorogenic substrate NCEN hydrolysis preincubated for 1 hr followed by substrate addition measured after 45 mins by fluorescence analysis
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.4, ALogP 3.82, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: SBNULQXUGGEMOY-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 659.4, ALogP -1.51, HBA 20, HBD 6, PSA 303.89, QED 0.13
Compound (SMILES): CCCCNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIKey: KCMYEMHXIIFYLP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate by ADP-glo assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 234.26, ALogP 2.68, HBA 4, HBD 2, PSA 83.85, QED 0.47
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(C)(C)C)nc12
InChIKey: QCXLRAYMDUWMRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin)
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 457.58, ALogP 4.24, HBA 8, HBD 2, PSA 87.45, QED 0.44
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: OHDMEJTVYXXZNQ-OPKPGBGESA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to human recombinant STAT5B assessed as dissociation constant incubated for 15 mins by biolayer interferometry
Measurement: Kd > 10 nM (pChEMBL 8)
Descriptors: MW 1136.17
Compound (SMILES): N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncccc5c(=O)[nH]4)CC3)CC2)cc1
InChIKey: IBBZXRLLZKUNIM-HXUWFJFHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.48, ALogP 3.16, HBA 5, HBD 1, PSA 76.02, QED 0.73
Compound (SMILES): CO[C@@]12CC[C@H](NCCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YVIWVBIKSGCPNJ-ZFGDZNOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.7
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YLVUKTHOPXMSDE-YAGLTGEFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 3.754 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1075.25
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: MNNPXTZWADKUJP-SDNWHVSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 406.53, ALogP 4.63, HBA 3, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: ZKKFRVBNBSGHFM-XRAYOBHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in human U2OS cells assessed as increase in beta arrestin2 recruitment incubated for 90 mins by pathhunter beta-arrestin assay
Measurement: EC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1436.77
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LBOGVWLKUREGLH-LHTYZOCXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 1108.7
Compound (SMILES): CCOCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: FKCNXNPZSKIRIX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXR-alpha by ITC analysis
Measurement: Kd = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 504.55, ALogP 6.51, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: VJEQPNRMMOUJHW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.58, ALogP 3.91, HBA 10, HBD 2, PSA 102.91, QED 0.41
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: XBXIOUVYDBSJNN-CTLOQAHHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Agonist activity at SST1 (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.05, ALogP 6.07, HBA 5, HBD 1, PSA 71.73, QED 0.44
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@@H](c2ccc(NC3CN(CCCF)C3)c(F)n2)N1CC(F)(F)F
InChIKey: KPNMZYDKYZNYIC-ASSNKEHSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labelled fluormone ES2 from human recombinant GST tagged ER alpha LBD ( 282 to 595 residues) expressed in baculovirus infected insect cells incubate for 20 mins measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 512.5, ALogP 4.59, HBA 5, HBD 2, PSA 60.08, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1C
InChIKey: DZGOQOXWBUEYTK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 293.33, ALogP 2.23, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
InChIKey: QDIMHKWNHMVDJB-WBAXXEDZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.54, ALogP 0.89, HBA 6, HBD 5, PSA 149.62, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: SSQCJZTZJJXGCX-BALDRSJZSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells assessed as Me2RCC1 level at 10 uM pre-incubated for 0 mins before RCC1 substrate addition and measured after 15 mins by Western blot analysis relative to control
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1911.31
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: OOLXXVMFVSTNLJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A using RRRFRPASPLRGPP substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 317.39, ALogP 5.18, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): NCc1ccc(NC(=O)N(CCCCO)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: VTRGFHYHEAEHGS-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 expressed in HEK293/T17 cells pre-incubated for 10 mins before Boc-Lys(TFA)-AM substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 386.45, ALogP 2.07, HBA 5, HBD 5, PSA 127.92, QED 0.26
Compound (SMILES): Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JRNXAQINDCOHGS-SCVCMEIPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 358.42, ALogP 3.47, HBA 7, HBD 2, PSA 111.15, QED 0.48
Compound (SMILES): COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)C)c(F)cn1
InChIKey: FNXMDDKBLZLDDD-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.55, ALogP 5.43, HBA 6, HBD 1, PSA 94.43, QED 0.39
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCCC(=O)O
InChIKey: LOXDBHIFADBELN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.34, ALogP 1.11, HBA 4, HBD 3, PSA 115.81, QED 0.67
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3cccc(S(N)(=O)=O)c3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: PMHKECGGURHQAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 501.53, ALogP 2.03, HBA 9, HBD 3, PSA 167.47, QED 0.33
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1C[C@@H](C)N(C)[C@@H](C)C1
InChIKey: LOONVQWRKJLEEG-IYBDPMFKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 475.57, ALogP 4.77, HBA 6, HBD 1, PSA 77.29, QED 0.46
Compound (SMILES): CCN(Cc1ccc(Cl)cc1)c1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: AYRUNBYNKCLGFI-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Affinity Biochemical interaction (Isothermal titration calorimetry (ITC)) EUB0000722a CASK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 499.06, ALogP 4.25, HBA 6, HBD 2, PSA 90.46, QED 0.45
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccc2cncn2c1
InChIKey: HSBRXTBEKJPMLK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 395.49, ALogP 3.05, HBA 6, HBD 2, PSA 80.55, QED 0.5
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br.Cl
InChIKey: CBRHYTYNUKLOBK-DDWIOCJRSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.27, ALogP 1.42, HBA 7, HBD 4, PSA 130.23, QED 0.57
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: RDGPIFCCGRDXMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-CT from rat cerebral cortex 5HT7 receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 437.52, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.54
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12
InChIKey: YQVUADHJKWJHAF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) using CEC as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.81, ALogP 3.68, HBA 4, HBD 2, PSA 76.7, QED 0.59
Compound (SMILES): Nc1nc(-c2ccc(NCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: KEUAYKQUCKIUFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki = 624.9 nM (pChEMBL 6.199999809265137)
Descriptors: MW 487.55, ALogP 2.39, HBA 9, HBD 3, PSA 150.4, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc1
InChIKey: VELVDAASTYCGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 452.47, ALogP 3.39, HBA 8, HBD 2, PSA 116.54, QED 0.42
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]cnc2c1
InChIKey: XAGZDGDLYLQXQM-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagged human STAT3 C426A mutant (127 to 711 residues) DNA-binding activity transfected in v-Src transformed mouse NIH3T3 cell nuclear extract preincubated for 30 mins followed by addition of radiolabeled hSIE and measured after 30 mins by EMSA analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 647.63, ALogP 5.06, HBA 6, HBD 1, PSA 116.33, QED 0.17
Compound (SMILES): COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: BQCRMLSBGAKPFW-RTPDKIPNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 537.89, ALogP -0.02, HBA 12, HBD 6, PSA 201.54, QED 0.17
Compound (SMILES): CCCc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: XAZGRAYUJBLSIW-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 231.34, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C(C)c4nnc(-c5ccc(F)cc5)o4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: UHXDASISMPMKEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin)
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 657.72, ALogP 7.61, HBA 9, HBD 1, PSA 111.84, QED 0.14
Compound (SMILES): Cc1ncc(-c2nc3c(-c4ccc5c(c4)[C@@]4(CCCN4C(=O)C4CC4)C(=O)N5C)ncnc3n2C)cn1
InChIKey: MHEWWXGARXQJFP-MHZLTWQESA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.56, ALogP 3, HBA 8, HBD 0, PSA 110, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccccc1
InChIKey: VREKBHVPVINEDT-ISKFKSNPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-Diprenorphine from human DOP receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.6, ALogP 1.91, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1cccc2ccccc12
InChIKey: JSYAAQWLHIRCII-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.34, ALogP 2.76, HBA 6, HBD 1, PSA 86.69, QED 0.61
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(-c3cccc4ccccc34)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AETQUGIIFBPWMW-YJLRWSCOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC4R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 1150.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: SBNULQXUGGEMOY-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 Dual KO-STING cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.4, ALogP -1.51, HBA 20, HBD 6, PSA 303.89, QED 0.13
Compound (SMILES): CCCCNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIKey: KCMYEMHXIIFYLP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant CLK1 expressed in bacterial expression system using GRSRSRSRSRSR as substrate by ADP-glo assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 234.26, ALogP 2.68, HBA 4, HBD 2, PSA 83.85, QED 0.47
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: OHDMEJTVYXXZNQ-OPKPGBGESA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to human recombinant STAT6 assessed as dissociation constant incubated for 15 mins by biolayer interferometry
Measurement: Kd > 10 nM (pChEMBL 8)
Descriptors: MW 1136.17
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YLVUKTHOPXMSDE-YAGLTGEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC4R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 0.04169 nM (pChEMBL 10.380000114440918)
Descriptors: MW 1075.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: ZKKFRVBNBSGHFM-XRAYOBHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR stably expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by liquid scintillation counting assay
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1436.77
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LBOGVWLKUREGLH-LHTYZOCXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC4R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 0.0195 nM (pChEMBL 10.710000038146973)
Descriptors: MW 1108.7
Compound (SMILES): CCOCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: FKCNXNPZSKIRIX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXR-alpha expressed in African green monkey COS-1 cells assessed as reduction in NEt-TMN-induced receptor transactivation at 1 uM by luciferase reporter gene assay
Measurement: Kd = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 504.55, ALogP 6.51, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: XBXIOUVYDBSJNN-CTLOQAHHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 530.05, ALogP 6.07, HBA 5, HBD 1, PSA 71.73, QED 0.44
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@@H](c2ccc(NC3CN(CCCF)C3)c(F)n2)N1CC(F)(F)F
InChIKey: KPNMZYDKYZNYIC-ASSNKEHSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay
Measurement: IC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 512.5, ALogP 4.59, HBA 5, HBD 2, PSA 60.08, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1C
InChIKey: DZGOQOXWBUEYTK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 293.33, ALogP 2.23, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
InChIKey: QDIMHKWNHMVDJB-WBAXXEDZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of (Dabcyl)KTSAVLQSGFRKM(Glu) peptide substrate and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.54, ALogP 0.89, HBA 6, HBD 5, PSA 149.62, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: SSQCJZTZJJXGCX-BALDRSJZSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Binding affinity to recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) by ITC assay
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1911.31
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: OOLXXVMFVSTNLJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length recombinant DYRK1B using RRRFRPASPLRGPP substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 317.39, ALogP 5.18, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): NCc1ccc(NC(=O)N(CCCCO)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: VTRGFHYHEAEHGS-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 expressed in HEK293/T17 cells pre-incubated for 10 mins before Boc-Lys(TFA)-AM substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 386.45, ALogP 2.07, HBA 5, HBD 5, PSA 127.92, QED 0.26
Compound (SMILES): Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JRNXAQINDCOHGS-SCVCMEIPSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclinH/MAT1 (unknown origin)
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.42, ALogP 3.47, HBA 7, HBD 2, PSA 111.15, QED 0.48
Compound (SMILES): COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)C)c(F)cn1
InChIKey: FNXMDDKBLZLDDD-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 receptor expressed in CHOK1 cells assessed as induction of IP1 accumulation
Measurement: EC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 479.55, ALogP 5.43, HBA 6, HBD 1, PSA 94.43, QED 0.39
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCCC(=O)O
InChIKey: LOXDBHIFADBELN-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 333.34, ALogP 1.11, HBA 4, HBD 3, PSA 115.81, QED 0.67
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3cccc(S(N)(=O)=O)c3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: PMHKECGGURHQAS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated AMP level by GloSensor CAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.53, ALogP 2.03, HBA 9, HBD 3, PSA 167.47, QED 0.33
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1C[C@@H](C)N(C)[C@@H](C)C1
InChIKey: LOONVQWRKJLEEG-IYBDPMFKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 475.57, ALogP 4.77, HBA 6, HBD 1, PSA 77.29, QED 0.46
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccc2cncn2c1
InChIKey: HSBRXTBEKJPMLK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 395.49, ALogP 3.05, HBA 6, HBD 2, PSA 80.55, QED 0.5
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br.Cl
InChIKey: CBRHYTYNUKLOBK-DDWIOCJRSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.27, ALogP 1.42, HBA 7, HBD 4, PSA 130.23, QED 0.57
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: RDGPIFCCGRDXMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor stably expressed in CHO cell membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 437.52, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.54
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12
InChIKey: YQVUADHJKWJHAF-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of recombinant CYP2B6 (unknown origin) using EFC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.81, ALogP 3.68, HBA 4, HBD 2, PSA 76.7, QED 0.59
Compound (SMILES): Nc1nc(-c2ccc(NCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: KEUAYKQUCKIUFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated AMP level by GloSensor CAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.55, ALogP 2.39, HBA 9, HBD 3, PSA 150.4, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc1
InChIKey: VELVDAASTYCGLD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated AMP level by GloSensor CAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.47, ALogP 3.39, HBA 8, HBD 2, PSA 116.54, QED 0.42
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]cnc2c1
InChIKey: XAGZDGDLYLQXQM-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagged human STAT3 C468A mutant (127 to 711 residues) DNA-binding activity transfected in v-Src transformed mouse NIH3T3 cell nuclear extract preincubated for 30 mins followed by addition of radiolabeled hSIE and measured after 30 mins by EMSA analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 647.63, ALogP 5.06, HBA 6, HBD 1, PSA 116.33, QED 0.17
Compound (SMILES): CCCc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: XAZGRAYUJBLSIW-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 231.34, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C(C)c4nnc(-c5ccc(F)cc5)o4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: UHXDASISMPMKEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 657.72, ALogP 7.61, HBA 9, HBD 1, PSA 111.84, QED 0.14
Compound (SMILES): Cc1ncc(-c2nc3c(-c4ccc5c(c4)[C@@]4(CCCN4C(=O)C4CC4)C(=O)N5C)ncnc3n2C)cn1
InChIKey: MHEWWXGARXQJFP-MHZLTWQESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.56, ALogP 3, HBA 8, HBD 0, PSA 110, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccccc1
InChIKey: VREKBHVPVINEDT-ISKFKSNPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.6, ALogP 1.91, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1cccc2ccccc12
InChIKey: JSYAAQWLHIRCII-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 315.34, ALogP 2.76, HBA 6, HBD 1, PSA 86.69, QED 0.61
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(-c3cccc4ccccc34)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AETQUGIIFBPWMW-YJLRWSCOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC4R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 0.769 nM (pChEMBL 9.109999656677246)
Descriptors: MW 1150.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: SBNULQXUGGEMOY-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG-KO-STING cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.4, ALogP -1.51, HBA 20, HBD 6, PSA 303.89, QED 0.13
Compound (SMILES): CCCCNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIKey: KCMYEMHXIIFYLP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) expressed in bacterial expression system using KKISGRLSPIMTEQ as substrate by ADP-glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 234.26, ALogP 2.68, HBA 4, HBD 2, PSA 83.85, QED 0.47
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: OHDMEJTVYXXZNQ-OPKPGBGESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to human recombinant STAT3 assessed as dissociation constant incubated for 15 mins by biolayer interferometry
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1136.17
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YLVUKTHOPXMSDE-YAGLTGEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC4R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 1075.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: ZKKFRVBNBSGHFM-XRAYOBHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by liquid scintillation counting assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1436.77
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LBOGVWLKUREGLH-LHTYZOCXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC4R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1108.7
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: XBXIOUVYDBSJNN-CTLOQAHHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 530.05, ALogP 6.07, HBA 5, HBD 1, PSA 71.73, QED 0.44
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
InChIKey: QDIMHKWNHMVDJB-WBAXXEDZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQSGFRKME-Edans as substrate incubated for 60 mins by FRET based assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 472.54, ALogP 0.89, HBA 6, HBD 5, PSA 149.62, QED 0.33