lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC(NC(=O)c2cccc(CNC(=O)c3ccc4c(c3)COc3cnccc3-4)c2)C1
InChIKey: DBKFQGAJZUOGMZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 428.49, ALogP 2.61, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): CN[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: ALIDHAHGIJCPSV-PSASIEDQSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arg1 (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 244.1
Compound (SMILES): C=CC(=O)Nc1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: GDLPWJVKIULAIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 401.47, ALogP 3.85, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): Cl.Cl.Fc1ccc(-c2cc(-c3ccc4cc(O[C@H]5CCNC5)c(-c5ccc(F)c(F)c5)cc4n3)ccc2O[C@H]2CCNC2)cc1
InChIKey: JVKZITHPBPMQFF-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in human SW480 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 581.64, ALogP 7.13, HBA 5, HBD 2, PSA 55.41, QED 0.21
Compound (SMILES): CNC(=O)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: YZNCNMQLYFVHNO-DLBZAZTESA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human AMCase expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 433.94, ALogP 1.07, HBA 7, HBD 3, PSA 112.4, QED 0.65
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(-c5ncccn5)c4n3)cc(C(F)(F)F)c2C1=O
InChIKey: QWLPXHNNUXMBRO-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.47, ALogP 4.21, HBA 7, HBD 1, PSA 102.3, QED 0.47
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)nccc5[nH]4)c3c2)c1
InChIKey: MADKUCIXIPQQBS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.45, ALogP 4.81, HBA 5, HBD 3, PSA 109.16, QED 0.39
Compound (SMILES): Cn1cc(-c2ccccc2F)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: QZHPNAKQERGIOM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 509.54, ALogP 4.44, HBA 5, HBD 4, PSA 122.01, QED 0.25
Compound (SMILES): C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)[C@@H]1C
InChIKey: MHNMIXAVOLTFGT-PHGLEFOZSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.15
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)no1
InChIKey: OZLYWCFQUPJGPJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 1023.7 nM (pChEMBL 5.989999771118164)
Descriptors: MW 409.42, ALogP 5.42, HBA 5, HBD 3, PSA 105.07, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: HPPZWGKNLWSQRW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCOR2 using RHKKAc-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 502.6, ALogP 4.94, HBA 6, HBD 4, PSA 122.55, QED 0.24
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)c(F)n2)N1CC(F)(F)F
InChIKey: CRBIBFLRQNHOTI-PEBXRYMYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 494.51, ALogP 4.45, HBA 5, HBD 2, PSA 60.08, QED 0.38
Compound (SMILES): CC(C)(CO)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: CGXBXXLBOCJTKO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.34, HBA 7, HBD 3, PSA 129.28, QED 0.56
Compound (SMILES): CCOCCN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: TXLHRMYSOCEGAO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 420.56, ALogP 4.37, HBA 7, HBD 1, PSA 68.1, QED 0.55
Compound (SMILES): Cn1cc(-c2ccccc2Cl)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: JOTWCQOEGOFTBA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 206.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 526, ALogP 4.95, HBA 5, HBD 4, PSA 122.01, QED 0.23
Compound (SMILES): Cc1cccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIKey: SWQSOOOMILGDNL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 104.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 505.58, ALogP 4.61, HBA 5, HBD 4, PSA 122.01, QED 0.25
Compound (SMILES): CCCCCCc1cn(CC(O)(P(=O)([O-])O)P(=O)([O-])O)nn1.[Na+].[Na+]
InChIKey: IUYMSGCGWSEUQO-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human A549 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 357.24, ALogP 0.4, HBA 6, HBD 5, PSA 166, QED 0.31
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)csc12
InChIKey: RKWGGMMONQXROB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of of human recombinant His6-tagged B-Raf V600E mutant expressed in baculovirus infected cells co-expresing CDC37 in presence of [gamma33P]ATP incubated for 60 mins by scintillation counting method
Measurement: Ki <= 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 513.91, ALogP 4.4, HBA 7, HBD 3, PSA 127.07, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OCCCN1CCOCC1
InChIKey: IRSGDZDZHBYGFK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 593.66, ALogP 6.21, HBA 9, HBD 2, PSA 120.21, QED 0.21
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)CC1
InChIKey: AUAISHIWOQUSGC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 535.66, ALogP 4.83, HBA 7, HBD 3, PSA 118.72, QED 0.29
Compound (SMILES): CN1CCC(C(=O)Nc2cc3cc(-c4cnsc4)cnc3cn2)CC1
InChIKey: SOKQATTXZCPXFH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.03, HBA 6, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): CC1(C)C(=O)C(C#N)=C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCN(c7ccc(NC(=O)CCCCCCC(=O)NO)cc7)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: WNAHLDHLRFYMBG-FJCZYIGASA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 822.1, ALogP 8.34, HBA 8, HBD 3, PSA 159.91, QED 0.12
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2CCOC2)cc1-n1cc(NC(=O)Nc2c(F)cccc2Cl)cn1
InChIKey: VPVAOTNNZQMZSM-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 463.92, ALogP 4.2, HBA 6, HBD 3, PSA 97.28, QED 0.53
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccn2)CC1
InChIKey: NPKLPPFDSUXDBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 86100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 506.63, ALogP 3.73, HBA 8, HBD 2, PSA 123.33, QED 0.43
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cc3ccccc3cn2)n1
InChIKey: WRHRWHXBYYUTFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 1359 nM (pChEMBL 5.869999885559082)
Descriptors: MW 373.42, ALogP 4.11, HBA 6, HBD 2, PSA 97.62, QED 0.56
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JHLDGEVEPFCIIL-FZUWRBLYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 2457 nM (pChEMBL 5.610000133514404)
Descriptors: MW 1115.33
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(-c4cn(CCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cc3)oc12
InChIKey: PCEJZZQEYHWWEA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Potentiation of amphotericin-induced cytotoxicity against human DU-145 cells over expressing CYP1B1 assessed as reversal of CYP1B1 mediated drug resistance at 5 uM after 48 hrs by MTT assay (Rvb = 43.25 +/- 1.7 nM)
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 729.7, ALogP 4.38, HBA 13, HBD 1, PSA 181.39, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ncc(N3CCN(CC)CC3)s2)c1
InChIKey: AQTQTFRVQOIEGB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.49, ALogP 2.66, HBA 6, HBD 2, PSA 77.57, QED 0.75
Compound (SMILES): CCCNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: JBGWDRMZKMTPOT-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.55, ALogP 3.91, HBA 8, HBD 4, PSA 125.47, QED 0.34
Compound (SMILES): Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)s1
InChIKey: PCZAAEVDWJTTHB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 423.51, ALogP 5.18, HBA 6, HBD 3, PSA 109.16, QED 0.36
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cccnc6)cc45)cc23)c1
InChIKey: UIALWFSZDXUBCM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 406.42, ALogP 5.37, HBA 4, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZSAIHERMGKDZLS-WIOPSUGQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 590.54, ALogP 4.25, HBA 4, HBD 2, PSA 81.08, QED 0.51
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)cncc5[nH]4)c3c2)c1
InChIKey: JPRGKSWXNXPPAF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.4, ALogP 4.82, HBA 5, HBD 2, PSA 96.28, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]ncc34)c(F)c2)no1
InChIKey: PWCAUUQVQHKESJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.41, ALogP 4.82, HBA 6, HBD 3, PSA 117.96, QED 0.44
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIKey: ZUODKONSNNHSAJ-AMLBMYBGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 878.09, ALogP 3.35, HBA 13, HBD 2, PSA 176.11, QED 0.25
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): COc1ccc2cc(C(C)C(=O)Nc3cc(C)ccn3)ccc2c1
InChIKey: QUOGFPPPCZTQAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length recombinant human MAPK10 using peptide substrate incubated for 40 mins in presence of [gamma33P]ATP by radiometric scintillation analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 320.39, ALogP 4.29, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3c[nH]cn3)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O
InChIKey: YVIIHEKJCKCXOB-MBWHYQHISA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of recombinant human SK3 expressed in HEK293T cells assessed as reduction in channel current with holding potential 0 mV and ramp voltage from -100 to 100 mV by whole cell patch clamp method
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 2027.38
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1
InChIKey: SUFVOUWYHJXPBW-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human full-length recombinant N-terminal His-tagged BRD4 (2 to 1362 residues) expressed in Sf9 cells using histone H4 peptide containing acetylated lysine residues as substrate preincubated with enzyme for 30 mins followed by incubation with substrate for 30 mins by Alphascreen assay based TR-FRET analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.63, ALogP 5.11, HBA 9, HBD 1, PSA 102.33, QED 0.33
Compound (SMILES): COc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc3c(c2)CCNC3)c1
InChIKey: CCSVQSCQCYYUNI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6159 nM (pChEMBL 5.210000038146973)
Descriptors: MW 392.42, ALogP 1.96, HBA 6, HBD 4, PSA 121.03, QED 0.53
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NCC1CCN(Cc2ccc(OC)cc2)CC1
InChIKey: WNRSNGYSTQQFNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 407.52, ALogP 3.26, HBA 5, HBD 3, PSA 82.28, QED 0.56
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CCC1
InChIKey: JOQXVIOUNWJRIL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 130.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 599.76, ALogP 4.81, HBA 9, HBD 4, PSA 130.16, QED 0.17
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc3c(c2)OCc2cnccc2-3)n1
InChIKey: AEVCWYWUPQHFFI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 361.4, ALogP 3.54, HBA 5, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): Oc1ccc(C(Cn2cnnc2)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: ISHXLXBGWXDLTG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of ES2 from recombinant human ER-beta incubated for 2 hrs by fluorescence based assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 385.42, ALogP 4.05, HBA 6, HBD 3, PSA 91.4, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC(F)F)[C@@H](O)[C@H]1O
InChIKey: IXDUYFCEDCWAOL-FLNNQWSLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.28, ALogP -1.59, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2CCCCCC(=O)NO
InChIKey: RJHWBWWGFQOMQF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 449.53, ALogP 5.71, HBA 5, HBD 2, PSA 80.29, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN[C@H]([C@@H](N)Cc1ccc(O)cc1)C(F)(F)F)C(=O)O
InChIKey: OETDPZYJAJJPFK-TUGCOKMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by luminescence-based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.65, ALogP 1.24, HBA 7, HBD 7, PSA 182.88, QED 0.15
Compound (SMILES): Fc1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: IQOXJBXAAJLNTO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 284.38, ALogP 3.19, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CC(C)SC[C@@H]1[C@@H](O)[C@H]2[C@H](C(=O)O)[C@H]2[C@]1(N)C(=O)O
InChIKey: DSQKRTLZZWIIIR-NZHJENJMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in hamster AV12 cell membranes co-expressing rat EAAT1 incubated for 90 mins by top count scintillation method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.35, ALogP -0.15, HBA 5, HBD 4, PSA 120.85, QED 0.55
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: HWHOXINBNOJDGW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using RHK-K(Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 7319 nM (pChEMBL 5.139999866485596)
Descriptors: MW 427.46, ALogP 2.6, HBA 6, HBD 5, PSA 139.2, QED 0.35
Compound (SMILES): c1cc2cc(-c3n[nH]c4ccc(-c5cncc(OCCN6CCCC6)c5)cc34)[nH]c2cn1
InChIKey: SGGLSAMSKAFDQZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.51, ALogP 4.64, HBA 5, HBD 2, PSA 82.72, QED 0.41
Compound (SMILES): Fc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)cc1
InChIKey: SPODBKWTKAOEQS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.6, ALogP 6.96, HBA 4, HBD 2, PSA 73.49, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)C1=O
InChIKey: PXKVDJONXZSCHP-FVSZKLDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOP (unknown origin) expressed in SH-SY5Y cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 1450.9
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccc(F)cc2F)c2cc(C(=O)NCCCCCCC(=O)NO)[nH]c2c1=O
InChIKey: REHHQXJAWXFUSZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 596.63, ALogP 5.02, HBA 7, HBD 5, PSA 145.68, QED 0.09
Compound (SMILES): c1csc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1
InChIKey: VVOUQWHSSDLVNZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 506.64, ALogP 5.97, HBA 7, HBD 3, PSA 108.06, QED 0.25
Compound (SMILES): O=c1cc(OCCCn2cc(Cn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: XMXRNHMETNSBBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed type inhibition of electric eel AChE assessed as inhibition constant using varying levels of acetylthiocholine as substrate by reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 0.04167 nM (pChEMBL 10.380000114440918)
Descriptors: MW 402.41, ALogP 2.65, HBA 9, HBD 0, PSA 100.86, QED 0.3
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: GFKMHAHEMAPTIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 705.12, ALogP 7.15, HBA 10, HBD 2, PSA 140.98, QED 0.07
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1c(F)ccc(F)c1Cl
InChIKey: YZDHMNSJTDELSQ-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 587.85, ALogP 7.28, HBA 3, HBD 2, PSA 79.29, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3cnc(OCCC4CC4)nc3)c2cc1OCC1CCNCC1
InChIKey: PLIIPGVTCVYGIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of GST-tagged Tyro3 (unknown origin) (453 to 890 residues) using Axltide (KKSRGDYMTMQIG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.54, ALogP 3.73, HBA 9, HBD 2, PSA 103.31, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CNCCO
InChIKey: SBBYNJFHJDJZJK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 160.6 nM (pChEMBL 6.789999961853027)
Descriptors: MW 402.49, ALogP 3.65, HBA 4, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): COc1cccc2[nH]c3c(c12)CCN=C3C(=O)O
InChIKey: HSDIVHBEPMALRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 using arachidonic acid as substrate preincubated for 3 mins followed by substrate addition and measured for 30 sec by LC/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 244.25, ALogP 1.61, HBA 3, HBD 2, PSA 74.68, QED 0.84
Compound (SMILES): Cc1c(N2CCCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1c(F)ccc(F)c1Cl
InChIKey: VDHJPBNFGKNQMK-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 594.88, ALogP 6.61, HBA 4, HBD 2, PSA 82.53, QED 0.29
Compound (SMILES): Cn1ccc2c(S(=O)(=O)N[C@H]3CCN(CCCc4noc5ccccc45)C3)cccc21
InChIKey: RDXPMJJNBGHREI-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7 receptor expressed in CHOK1 cell membranes measured after 120 mins by microbeta counting method
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.55, ALogP 3.3, HBA 6, HBD 1, PSA 80.37, QED 0.48
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cccc(C(F)(F)F)c2)c(O)c1
InChIKey: TUGFOURPPWFBHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant cannabinoid CB2 receptor expressed in HEK cells transfected with CNG assessed as increase in cAMP level measured up to 1 hr by ACTOne membrane potential dye based assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.32, ALogP 5.01, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N[C@@H]3CCCNC3)c2c1
InChIKey: ODJSROVAWUHOPQ-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of of human recombinant His6-tagged B-Raf V600E mutant expressed in baculovirus infected cells co-expresing CDC37 in presence of [gamma33P]ATP incubated for 60 mins by scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 605.04, ALogP 5.23, HBA 7, HBD 4, PSA 125.11, QED 0.23
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3c2)c1
InChIKey: ZNKPVPGJJADJOU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 591.7, ALogP 6.33, HBA 7, HBD 4, PSA 127.51, QED 0.15
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1OC
InChIKey: OLIHKWFLHDOQRH-WEVVVXLNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3036 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.39, ALogP 3.77, HBA 5, HBD 1, PSA 77.77, QED 0.55
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)CC1
InChIKey: LXYGAMIVBAJNPH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 426.49, ALogP 2.29, HBA 8, HBD 3, PSA 128.53, QED 0.4
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1
InChIKey: QGHVFQKTEHYINV-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 400.42, ALogP 3.95, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1coc2ccc(Br)cc2c1=O
InChIKey: WWMJGNGNARFWEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated with enzyme for 15 mins followed incubation with substrate for 20 mins by Amplex red reagent based fluorescence based analysis
Measurement: IC50 = 22820 nM (pChEMBL 4.639999866485596)
Descriptors: MW 441.33, ALogP 3.95, HBA 4, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(O)C4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: PMOPSSPZFPUDCD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 652.75, ALogP 5.07, HBA 8, HBD 3, PSA 148.4, QED 0.21
Compound (SMILES): COC[C@]12C[C@H]1[C@@](CF)(c1cc(/C=C(\F)c3ccc(Cl)cn3)ccc1F)N=C(N)S2
InChIKey: DGFXDPYXKFNNAW-RPXRUMITSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP assessed as reduction in Abeta40 production incubated for overnight by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 453.92, ALogP 4.97, HBA 5, HBD 1, PSA 60.5, QED 0.67
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: LSACLAVWRMJGMI-AHWVRZQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 493.6, ALogP 4.44, HBA 4, HBD 2, PSA 99.06, QED 0.44
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccccc1
InChIKey: VTTCINWLVDFNTR-HZJYTTRNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.62, ALogP 7.16, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3n2)c1)C1CC1
InChIKey: CZERTDSJDNFARZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.51, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: NKVCNJKTZYHCST-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): c1cc(-c2ccoc2)c2cc(-c3n[nH]c4ccc(-c5cncc(CNCC6CCCC6)c5)nc34)[nH]c2c1
InChIKey: ZYYOZYJFRGOVSY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 488.6, ALogP 6.71, HBA 5, HBD 3, PSA 95.42, QED 0.23
Compound (SMILES): N=S1(=O)CCC2(CC1)c1cc(NC(=O)c3cccnc3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: JTLIUTFVVQLNNM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 554.67, ALogP 4.54, HBA 6, HBD 2, PSA 120.29, QED 0.48
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)CC1
InChIKey: BUFVLGIHADJNER-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.55, ALogP 3.34, HBA 8, HBD 2, PSA 100.27, QED 0.5
Compound (SMILES): CC(C)(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: DGRCFAYRKDYEMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 562.6, ALogP 6.96, HBA 7, HBD 3, PSA 109.36, QED 0.18
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1n[nH]c2ccc(-c3cnc4n3CCNC4)cc12
InChIKey: LLVFVEFLMSSDNK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 424.41, ALogP 3.38, HBA 6, HBD 3, PSA 96.86, QED 0.46
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1C1CC1
InChIKey: AGSDLKKFIVSFNC-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in baculovirus infected Hi-5 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 337.36, ALogP 2.93, HBA 7, HBD 2, PSA 105.44, QED 0.76
Compound (SMILES): COc1nc(-c2ncco2)nc(N)c1C(=O)NCc1c(Cl)cccc1Cl
InChIKey: MZALOVKMJUTVDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine 2A receptor in human blood assessed as reversal of NECA/LPS-stimulated TNF-alpha release incubated for 5 hrs
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 394.22, ALogP 2.96, HBA 7, HBD 2, PSA 116.16, QED 0.68
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1)c1ccco1
InChIKey: OTAAAJWYDQOTRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 524.99, ALogP 6.67, HBA 7, HBD 1, PSA 90.02, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)CCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: WMZBLXWARDASQB-KOEQRZSOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.33, ALogP 3.03, HBA 6, HBD 5, PSA 137.04, QED 0.13
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MAJFZWKRKQTSRH-NETOACFBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R by alphascreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 949.13, ALogP -0.84, HBA 10, HBD 9, PSA 294.35, QED 0.06
Compound (SMILES): N=C(N)NCCCCCC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZJLLVRHQFNOZTN-IRXDYDNUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Cell adhesion assay to SW480: The blockade of integrin alpha 5 beta 1 provides a novel target for the treatment of asthma. As shown in FIGS. 1A and 1B, delivery of ATN-161, a low affinity yet specific inhibitor of alpha5beta1, reduces the magnitude of airway narrowing in vivo in mice sensitized and challenged with ovalbumin, a widely used model of allergic asthma. In the same model, it was found that mice with a specific deletion of this integrin in smooth muscle also have reduced airway narrowing. The intracellular actin-myosin cross-bridging pathway serves as a useful target. Modulating the interactions of the cell and the extracellular matrix impairs the ability of the smooth muscle to transmit tension effectively. The blockade of integrin alpha 5 beta 1 was tested in vitro with human cell lines as well as in vivo with a mouse model of airway hyperresponsiveness. Novel compounds as described herein, and identified in Table 1, have been synthesized and tested in vitro for their ability to inhibit cell adhesion mediated by alpha5beta1 (adhesion of the colon carcinoma cell line SW480 to fibronectin, a response that is entirely dependent on binding of alpha5beta1 to fibronectin).
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.59, ALogP -0.43, HBA 6, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C(F)F)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: RNXRHVQQPAPBKD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cells measured after 1 hr by CESTA
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 668.74, ALogP 6.42, HBA 8, HBD 2, PSA 128.17, QED 0.17
Compound (SMILES): C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCC(N)(CO)CO)cc2)on1
InChIKey: DKGUWMFQYQOPSO-HNNXBMFYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.45, ALogP 0.43, HBA 9, HBD 4, PSA 139.79, QED 0.39
Compound (SMILES): Cc1c(S(=O)(=O)N[C@@H]2CCN(CCCc3noc4ccccc34)C2)sc2ccc(F)cc12
InChIKey: ITUXAHIEYLTLOX-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor expressed in CHOK1 cell membranes measured after 60 mins by microbeta counting method
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 473.6, ALogP 4.48, HBA 6, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): Cc1c(-c2cc(F)c(N)cc2F)ccc2c3ocnc3c(=O)n(C3CC3)c12
InChIKey: KBUYQPMNHBXXOV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.05, QED 0.54