lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N[C@@H]1COC[C@@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: ZIJVLVUPDVUSMA-KGLIPLIRSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Omnia Assay Protocol for Potency Assessment Against FGFR 4 Enzyme: A 10× stock solution of FGFR4-WT (PR4380C or P3054), (from Invitrogen, Carlsbad, Calif.) corresponding to method a in Table 10, was prepared as described below. Alternatively, a 10× stock solution of FGFR4-WT (F01-11G), (SignalChem, Richmond, BC) corresponding to method b in Table 10, was prepared as described below. A solution of 1.4×ATP (AS001A) and 5× Tyr-Sox conjugated peptide substrate (KNZ3101) were prepared in 1× kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM P3-glycerophosphate, 5% glycerol (10× stock, KB002A) and 0.2 mM DTT (DS001A). 5 μL of FGFR4 was pipetted into a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.), containing a 0.5 μL volume of 100% DMSO. The serially diluted compounds were prepared on a Tecan EVO100. A second addition of 10 μl of Tyr-Sox FGFR4 substrate was added to each well and the kinase reactions were started with the addition of 35 μL of 1.4×ATP. The reactions were monitored every 71 seconds for 240 minutes at λex360/λem485 in a Synergy plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to −60 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (seconds) and then plotted against inhibitor concentration to estimate IC50 from log[Inhibitor] vs Response (Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.)).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 520.37, ALogP 2.8, HBA 9, HBD 2, PSA 116.6, QED 0.46
Compound (SMILES): N#Cc1cccc(C(=O)c2c[nH]c3ccccc23)n1
InChIKey: ADMPCCRPLHYARS-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2 cells incubated for 4.5 hrs by Luciferase reporter assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 247.26, ALogP 2.67, HBA 3, HBD 1, PSA 69.54, QED 0.71
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ccnc2n1
InChIKey: GZMFAWQRCBOGKH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.52, ALogP 4, HBA 5, HBD 0, PSA 50.5, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)c3ccccc23)cc1
InChIKey: XFZLXBVALAQEIC-DFBJGRDBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 570.69, ALogP 3.06, HBA 5, HBD 4, PSA 133.47, QED 0.3
Compound (SMILES): O=P([O-])([O-])C(O)(Cn1ccnn1)P(=O)(O)O.[Na+].[Na+]
InChIKey: OICPOLIVDZIGII-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MDA-MB-231 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.08, ALogP -1.72, HBA 6, HBD 5, PSA 166, QED 0.4
Compound (SMILES): CCn1cc(-c2cc[nH]n2)c(C)n1
InChIKey: KKQDQBOHKDZMTM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Binding affinity to human wild-type SUMO-tagged catechol O-methyltransferase assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 176.22, ALogP 1.6, HBA 3, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): C=C(C)C(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC)cc(OC)c3)ccc12
InChIKey: STGSLBBQLBCBAN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 456.5, ALogP 5.01, HBA 5, HBD 3, PSA 105.34, QED 0.34
Compound (SMILES): COC(=O)c1cccc(Cc2cc(N)nc3[nH]nnc23)c1
InChIKey: YQNDXDFYKUZNPU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins by amplex red dye based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 283.29, ALogP 1.31, HBA 6, HBD 2, PSA 106.78, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc3nc(N)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: HXPFZIAXUXSSNV-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110beta/human 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 347.42, ALogP 3.04, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): O=c1cc(OCCCn2cc(Cn3nc4ccccc4n3)nn2)c2ccccc2o1
InChIKey: ANIMANSQJKIIKR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 2.65, HBA 9, HBD 0, PSA 100.86, QED 0.3
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cn[nH]c6)nc45)nc23)c1
InChIKey: IRSPEGXCIOODJW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.39, ALogP 4.09, HBA 5, HBD 3, PSA 111.82, QED 0.42
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1ccc(F)c2ccccc12
InChIKey: CELXPBMGLQXLAD-GMAHTHKFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 13060 nM (pChEMBL 4.880000114440918)
Descriptors: MW 555.61, ALogP 2.13, HBA 7, HBD 4, PSA 151.66, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CCN(c4cc(C(=O)Nc5cc6cc(-c7cnn(C)c7)ccc6cn5)ccn4)CC3)cn2)CC1
InChIKey: PEENWSBWWBNUKY-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 616.73, ALogP 3.39, HBA 10, HBD 1, PSA 115.62, QED 0.31
Compound (SMILES): CCCOc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: HXUHBYGEXNZZSE-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 245.32, ALogP 3.28, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: OPRGGLBAGJZESP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 167.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 583.67, ALogP 3.12, HBA 10, HBD 1, PSA 140.26, QED 0.37
Compound (SMILES): O=C(NCC1(O)CCC1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: RORQXNGSZJNUGB-JLRUASKGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3/CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3/CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 625.58, ALogP 5.79, HBA 4, HBD 2, PSA 83.47, QED 0.31
Compound (SMILES): Oc1ccccc1-c1nnc(Nc2ncccn2)o1
InChIKey: AORVXTUMDVYUOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.24, ALogP 1.98, HBA 7, HBD 2, PSA 96.96, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: WNJPEXNPYGZYSN-PBWQWMTCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 6189.17
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1cc2cc(Br)ccc2oc1=O
InChIKey: UHHGTRVUYBKOGZ-UFFVCSGVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.3, ALogP 2.36, HBA 6, HBD 2, PSA 131.83, QED 0.35
Compound (SMILES): CC[C@H](C)OC(=O)C1(c2nc3c(OC)ccc(-c4ccc5c(c4)COC5=O)n3n2)CC1
InChIKey: URNKXCKNSGNBEE-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 421.45, ALogP 3.45, HBA 8, HBD 0, PSA 92.02, QED 0.56
Compound (SMILES): Cc1cc(Cl)ccc1[C@H](C)NC(=O)Cn1nc2ccccn2c1=O
InChIKey: RHAQEBFKGWELEX-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 344.8, ALogP 2.34, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)c1ccc(F)cc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: QJCPBTFTMCYJIH-JSSVAETHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 681.77, ALogP 3.29, HBA 5, HBD 7, PSA 187.04, QED 0.06
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(C)=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: GRENHRYHWHSBLM-OCGXLOOESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 508.58, ALogP 4.61, HBA 6, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): O=C(O)C1CN(Cc2cc3c(cc2F)-c2noc(-c4noc(-c5ccccc5)c4C(F)(F)F)c2CC3)C1
InChIKey: QACVCBOVPZBHAJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 513.45, ALogP 5.44, HBA 6, HBD 1, PSA 92.6, QED 0.36
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cc(F)cc(F)c2)c(O)c1
InChIKey: BILQKQJGNQPIPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 326.3, ALogP 4.27, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(O[C@H]4CCNCC4(F)F)n3)cc12
InChIKey: ZISKWUPNETZBPR-HNNXBMFYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.35, ALogP 2.7, HBA 5, HBD 2, PSA 75.72, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
InChIKey: YJEAOLMPROGCOC-OPIJFSDVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 485.61, ALogP 0.46, HBA 11, HBD 5, PSA 143.37, QED 0.27
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(Oc3ccccc3)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: MKRRPSSJXODGLR-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 419.41, ALogP 5.5, HBA 4, HBD 4, PSA 103.45, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O
InChIKey: HBATXWPQVSWUJT-QYZUYSDHSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins in presence of 2 % HSA by HTRF assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 4868.9
Compound (SMILES): CC(C)(C)CC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: CUNZKYVACXRKTP-GRKNLSHJSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 546.69, ALogP 4.85, HBA 5, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](CO)(c2ccc(F)cc2)C1
InChIKey: UFZXWMPAZINOKM-ZCYQVOJMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 570.51, ALogP 5.38, HBA 3, HBD 3, PSA 72.8, QED 0.35
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NOC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)no1
InChIKey: CQHYJYUKFXYOJB-UWJYYQICSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 523.59, ALogP 2.29, HBA 7, HBD 4, PSA 151.66, QED 0.3
Compound (SMILES): C[C@H](CN1CCC[C@H]1C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: DBWSFWPXCPNWRZ-VXGBXAGGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 382.39, ALogP 3.36, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1
InChIKey: UKPKTCIIRKZNSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 4699 nM (pChEMBL 5.329999923706055)
Descriptors: MW 338.84, ALogP 5.44, HBA 3, HBD 1, PSA 48.14, QED 0.69
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)C1CCC2(CC1)c1ccc(C(F)(F)F)cc1CN2C
InChIKey: HNDYVJCGAPHEQO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 450.93, ALogP 6.46, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CN(C)CC4)c(Cl)cn2)C1
InChIKey: CFOMPAUTQPTGQD-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.94, ALogP 2.68, HBA 6, HBD 2, PSA 92.15, QED 0.78
Compound (SMILES): CCO[C@]12C=CC3(C[C@@H]1[C@@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(OC)c5c4[C@]3(CCN1C)[C@@H]2O5
InChIKey: VXENAPWINWDWPB-ISCYJZRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5'6-deltorphin II from DOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 27.53 nM (pChEMBL 7.559999942779541)
Descriptors: MW 501.67, ALogP 4.69, HBA 5, HBD 1, PSA 51.16, QED 0.56
Compound (SMILES): CC(C)C#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnccn5)CC4)cc3)c[nH]2)c2ccccc2)C1
InChIKey: RHHDBTXMBNCQSU-RZBIQSIRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1b NS5A
Measurement: EC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 785.95, ALogP 5.9, HBA 8, HBD 4, PSA 174.54, QED 0.14
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cc1
InChIKey: FUVZKJDFELQEJA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 = 1917 nM (pChEMBL 5.71999979019165)
Descriptors: MW 469.17
Compound (SMILES): c1cncc(-c2cc3c(-c4nc5ccccc5[nH]4)n[nH]c3cn2)c1
InChIKey: CWRRGHCIIWHSGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.34, ALogP 3.56, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: KLEFUSZBZSSQHZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.51, ALogP 3.06, HBA 7, HBD 1, PSA 128.52, QED 0.65
Compound (SMILES): COc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIKey: MNPXMWJDPQJNRW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 449.94, ALogP 4.95, HBA 6, HBD 0, PSA 66.12, QED 0.42
Compound (SMILES): COc1cc(NC(=O)[C@H](N)Cc2ccc(Cl)c(Cl)c2)ccc1-c1cn[nH]c1
InChIKey: PGYLYUYINPOJLP-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.29, ALogP 3.9, HBA 4, HBD 3, PSA 93.03, QED 0.58
Compound (SMILES): CC(C)c1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIKey: PYLPNZJAUZKZOX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 409.56, ALogP 4.21, HBA 6, HBD 0, PSA 63.39, QED 0.65
Compound (SMILES): CC(C)CCCOc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: IVUJTJNZIQCNAA-AVRDEDQJSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.51, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CCNc3ccccc32)CC1
InChIKey: GFYVINZIBYQNJQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.44, ALogP 3.17, HBA 3, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c(C(C)(C)O)nc23)ccn1
InChIKey: WDYKQJFYRRWDPD-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 314.35, ALogP 2.04, HBA 7, HBD 1, PSA 81.77, QED 0.79
Compound (SMILES): NC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc2c1CCC2
InChIKey: CWWDUCFRJAUOSH-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHY3
Assay: Inhibition of GFP-fused mouse ANO1 channel expressed in HEK293A cells assessed as inhibition of ATP-induced channel current amplitude at membrane potential of +80 mV by patch clamp electrophysiology assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 379.89, ALogP 3.12, HBA 4, HBD 3, PSA 84.22, QED 0.72
Compound (SMILES): Cc1ccc(C)c(Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIKey: PZADHIGHKUYCQX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 432.96, ALogP 6.24, HBA 5, HBD 2, PSA 70.93, QED 0.4
Compound (SMILES): Brc1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: IATVOXGIWOTVLC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 318.13, ALogP 3.03, HBA 6, HBD 1, PSA 76.73, QED 0.8
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1
InChIKey: OFEVIYICHRNWKR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 335.45, ALogP 1.99, HBA 3, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): Cc1cccc(C)c1Oc1ccccc1NC(=O)c1ccc(OCCCN(C)C)cc1
InChIKey: RLLRJXUBOWTNGF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T type calcium channel Cav3.2 expressed in HEK-293T cells assessed as calcium influx by FRIPR assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 418.54, ALogP 5.68, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): N=C(N)NCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: IUFCIFVCEOUHLU-HOTGVXAUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta1 integrin (unknown origin) expressed in CHO cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.58, ALogP -1.03, HBA 6, HBD 7, PSA 206.81, QED 0.11
Compound (SMILES): CC(C)(O)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: MVRGNYALCRXIME-ZWKOTPCHSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.97, ALogP 2.09, HBA 7, HBD 3, PSA 103.53, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: ZWZRWYMTBVAZIN-ICWQKXATSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 814, ALogP -0.58, HBA 11, HBD 10, PSA 301.4, QED 0.07
Compound (SMILES): C[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(C(C)(C)O)cc3)cc12)c1ccccc1F
InChIKey: NEYKKBDJHMGACL-MRXNPFEDSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.94, ALogP 7.09, HBA 3, HBD 2, PSA 45.15, QED 0.35
Compound (SMILES): CCCCCC1=CC(=O)C=C(OC)C1=N
InChIKey: BVSIQUZJRPUQTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 207.27, ALogP 2.63, HBA 3, HBD 1, PSA 50.15, QED 0.56
Compound (SMILES): Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O
InChIKey: UIWWPCSJBHIOPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulator activity at GAL4-fused human PPARgamma LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.59, ALogP 6.83, HBA 5, HBD 1, PSA 77.49, QED 0.24
Compound (SMILES): NCCNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: UPENKSHEALUCNG-WPRPVWTQSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 338.2
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(C)(C)C)n2)C1=O
InChIKey: SNVMTABEFLKIEG-PMXSJFBMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human HT1080 cell membrane assessed as inhibition of [125I]MIP1beta-binding incubated for 4 to 6 hrs by topcount assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 471.65, ALogP 2.52, HBA 5, HBD 3, PSA 103.43, QED 0.61
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4(c5nnc(-c6ccc(F)cc6)o5)CC4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: IRBBFXPKIBQFKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human N-terminal GST-fused c-MET cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 655.7, ALogP 7.29, HBA 9, HBD 1, PSA 111.84, QED 0.14
Compound (SMILES): Oc1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: AGDPSYPPGBDUIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1935 nM (pChEMBL 5.710000038146973)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): O=C(Nc1cc2cc(-c3cnco3)cnc2cn1)C1CCNCC1
InChIKey: DTIGVCJSBWHRAE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2.22, HBA 6, HBD 2, PSA 92.94, QED 0.77
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2s1
InChIKey: HEEFMGUIOXQXAL-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.58, ALogP 4.03, HBA 6, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIKey: VEFISUPCFAFKPA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 462.44, ALogP 2.05, HBA 8, HBD 2, PSA 127.58, QED 0.47
Compound (SMILES): C=CC(=O)N(C)Cc1c[nH]c2ncnc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)c12
InChIKey: JMPKWKAQXXADIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by immunoblot analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.6, ALogP 5.63, HBA 4, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): CC1CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)CCCCO1
InChIKey: QXOCGCORCHKGDD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.46, ALogP 5.87, HBA 7, HBD 2, PSA 84.85, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GTMHRCTXZNYSIX-IVIUVZLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in mouse NG108-15 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1245.54
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1
InChIKey: FYWRHDFLQYAZFC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 492.64, ALogP 6.79, HBA 4, HBD 1, PSA 28.41, QED 0.26
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2cc(N)ccc2O1
InChIKey: ARNAMSOHVXGSFE-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccncc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: QCTBDIFYNUDLEZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 2204 nM (pChEMBL 5.659999847412109)
Descriptors: MW 313.42, ALogP 3.37, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccccc1OC(F)F)Nc1ccc2oc(=O)ccc2c1
InChIKey: DHFADEWCYJMXPO-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 = 383.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 357.31, ALogP 4.05, HBA 4, HBD 1, PSA 68.54, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCc1ccc(OC)c(OC)c1
InChIKey: LVPBNUHMEAUHHS-UHFFFAOYSA-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 = 7059 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.62, ALogP 6.8, HBA 3, HBD 1, PSA 47.56, QED 0.27
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2C(F)(F)F)n1
InChIKey: OXVITDRTBPKXQR-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 478.83, ALogP 3.97, HBA 5, HBD 1, PSA 86.09, QED 0.67
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)c1
InChIKey: JEPKDRRRKMXDNP-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 506.55, ALogP 4.9, HBA 7, HBD 3, PSA 117.29, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(Cc2c(CCCCC)cc(O)c([C@@H]3C=C(C)CC[C@H]3C(=C)C)c2O)c1O
InChIKey: UMJIRNQSAUOZKO-HEZKMHOLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 stably transfected in HEK293 cells assessed as increase in calcium influx in presence of allylisothiocyanate by Fluo-4-AM dye based spectrofluorimetric method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 640.95, ALogP 11.6, HBA 4, HBD 4, PSA 80.92, QED 0.12
Compound (SMILES): CC(C)CN1[C@H](c2ccc(OCCN3CC(CF)C3)cn2)c2ccc3[nH]ncc3c2C[C@H]1C
InChIKey: GHSOWDOULCGALK-DWXRJYCRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.59, ALogP 4.23, HBA 5, HBD 1, PSA 57.28, QED 0.56
Compound (SMILES): CN(C)c1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc(-c2ccc(C(=O)O)cc2)n1
InChIKey: KFLUNUSHNNCWKD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 531.61, ALogP 4.1, HBA 8, HBD 1, PSA 117.86, QED 0.53
Compound (SMILES): Cn1cc(-c2cc3c(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)n[nH]c3cn2)cn1
InChIKey: ZWBFKCAJJJECHP-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 410.42, ALogP 4.1, HBA 6, HBD 2, PSA 100.96, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1ccccc1
InChIKey: CYVGGMWMJPYYNF-DYJLHVNUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 deacetylation activity using H3K9Ac as substrate in presence of NAD+ by HPLC analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 951.24, ALogP 6.87, HBA 12, HBD 5, PSA 202.73, QED 0.03
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Br)ccc2Br)nc1NC1CCCC1
InChIKey: HOYFKJXFPMNFPM-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Affinity Biochemical interaction (Isothermal titration calorimetry (ITC)) EUB0000723a CASK
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 596.32, ALogP 4.54, HBA 7, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@@]4(OC)C=CC5(C[C@@H]4[C@@](C)(O)CCc4ccccc4)[C@@H](C2)N(C)CC[C@@]315
InChIKey: FAIFRACTBXWXGY-QOCATQFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS665 from KOR in guinea pig brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 2.186 nM (pChEMBL 8.65999984741211)
Descriptors: MW 487.64, ALogP 4.3, HBA 5, HBD 1, PSA 51.16, QED 0.62
Compound (SMILES): COc1ccc(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
InChIKey: FEFQHFRSCLMQIH-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 442.49, ALogP 4.68, HBA 5, HBD 0, PSA 50.03, QED 0.42
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2cccc(-c3nn[nH]n3)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: FFEPHCHAWQYJQR-WDBMUBOCSA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 623.66, ALogP 5.21, HBA 8, HBD 4, PSA 126.08, QED 0.18
Compound (SMILES): Cc1cnn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2c1C
InChIKey: MURHXEXDAAEIRG-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 377.81, ALogP 2.18, HBA 6, HBD 1, PSA 81.29, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2cccc([C@@H]3N(C(=O)OC(C)(C)C)CC[C@@]34C(=O)Nc3ccccc34)c2)cc1S(C)(=O)=O
InChIKey: CSIIUZYJPVSIJG-HVNZXBJASA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant human LXRbeta LBD (215 to 461 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins under shaking condition and measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 576.67, ALogP 5.12, HBA 7, HBD 1, PSA 119.08, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)c1
InChIKey: HYQGRYRHNUHTJF-YZNIXAGQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant human LXRbeta LBD (215 to 461 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins under shaking condition and measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 132.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 566.65, ALogP 4.96, HBA 6, HBD 2, PSA 113.01, QED 0.46
Compound (SMILES): CCN(Cc1ccccc1)C(=O)/C=C/c1ccc(OC(=O)N(c2ccccc2)c2ccccc2)c(OC)c1
InChIKey: KOURHYYDCUECQR-LSDHQDQOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.6, ALogP 7.09, HBA 4, HBD 0, PSA 59.08, QED 0.23
Compound (SMILES): CC(C)N1CCC(c2nc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)co2)CC1
InChIKey: MINZQUQYOBWGPZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as a ratio of coumarin emission/fluorescein emission.Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.54, ALogP 4.46, HBA 7, HBD 1, PSA 89.08, QED 0.49