lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NCc1ccccc1
InChIKey: MVBWRTHSUXUOBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 491.98, ALogP 3.66, HBA 6, HBD 2, PSA 96.45, QED 0.52
Compound (SMILES): COc1ccccc1C1CCN(C(=O)Cc2ccc(NC(C)=O)cc2)C1
InChIKey: AJYAUJLZPYUXID-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.43, ALogP 3.21, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)s1
InChIKey: OELMHQHXIKFHRQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 510.62, ALogP 5.74, HBA 7, HBD 1, PSA 80.34, QED 0.31
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JRGIPAXSDZGUBN-IPBZGWQPSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of recombinant Plasmodium falciparum HDAC1 using HDAC substrate-3 after 30 mins by fluorescence assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1062.35
Compound (SMILES): CC(C)CC(N)B1OC(C)(C)C(C)(C)O1
InChIKey: DGBIXWGLQXUYLP-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of LAP (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 213.13
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)-c1cc(CS(C)(=O)=O)ccc1N(c1ccccn1)C2
InChIKey: AUJSICQRNVBQDS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 420.49, ALogP 3.12, HBA 6, HBD 1, PSA 88.06, QED 0.55
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccccc2)C(=O)CN1S(=O)(=O)c1ccccc1
InChIKey: NHASEHCTEAENPG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 98.53 nM (pChEMBL 7.010000228881836)
Descriptors: MW 394.43, ALogP 0.43, HBA 6, HBD 0, PSA 108.9, QED 0.74
Compound (SMILES): CCN(CC)CC.NS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1
InChIKey: OUFQWOVNSXTAED-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 494.48, ALogP 4.03, HBA 7, HBD 2, PSA 128.17, QED 0.43
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=C(CF)OC(N)=N1
InChIKey: ORHZQSYKGHHDOP-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 383.36, ALogP 2.76, HBA 6, HBD 2, PSA 113.39, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: USVNOCZPGCZLRG-OLDVANGTSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 14190 nM (pChEMBL 4.849999904632568)
Descriptors: MW 905.15, ALogP 2.03, HBA 9, HBD 6, PSA 226.66, QED 0.11
Compound (SMILES): O=C(NC[C@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: PAEBEJVPSADOMC-QHCPKHFHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 509.01, ALogP 5.27, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIKey: MCAGNDJVYGQKTI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 480.49, ALogP 4.4, HBA 6, HBD 4, PSA 118.95, QED 0.31
Compound (SMILES): C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1C(=O)NC(NC(=O)c2ccc3ccccc3c2)C1=O
InChIKey: KVNKYJTXSXLARB-FRIRDQMKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.41, ALogP -0.41, HBA 7, HBD 4, PSA 154.14, QED 0.36
Compound (SMILES): NC(=O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: KBDBIOMGAWEQRR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 532.46, ALogP 3.68, HBA 5, HBD 2, PSA 100.7, QED 0.57
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4ncc(C)cc34)c12
InChIKey: HCPVNQUKSHCVCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 449.51, ALogP 6.22, HBA 6, HBD 1, PSA 89.72, QED 0.34
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc2c(s1)C(=O)NC(C)(C)N2C
InChIKey: QOHNFQQAYQMOLO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 290.39, ALogP 2.67, HBA 4, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cnc3ccc(-c4ccc(S(C)(=O)=O)cc4)nn23)CC1
InChIKey: ZBCFMNMCJLIBKO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 449.56, ALogP 1.13, HBA 8, HBD 0, PSA 104.95, QED 0.57
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@@H]2C[C@@H](N(C)[C@H](C(=O)O)C(C)C)C[C@H]2c2cccc(F)c2)CC1
InChIKey: ZTENZJJCFACIAK-DKHIBMLPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-labeled MIP-1alpha from human CCR5 expressed in CHO cell membranes after 240 mins by TopCount scintillation counting method
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 574.79, ALogP 6.42, HBA 5, HBD 1, PSA 61.6, QED 0.29
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN4CCCC4)nc3)cc12)C1CCOCC1
InChIKey: NYWJSGGRPKNQPE-IBGZPJMESA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 504.64, ALogP 3.88, HBA 8, HBD 2, PSA 115.49, QED 0.4
Compound (SMILES): Cc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: XYWHOWNTZXFAKW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.5, ALogP 4.74, HBA 7, HBD 2, PSA 110.01, QED 0.43
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2Cc2ccccc2)cc1
InChIKey: LBDUQJLIWBRCEH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human CDC25A using OMFP as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.01, ALogP 5.31, HBA 6, HBD 1, PSA 69.04, QED 0.33
Compound (SMILES): O=c1oc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: XYXFUSBYIBHAED-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 34960 nM (pChEMBL 4.460000038146973)
Descriptors: MW 259.69, ALogP 3.3, HBA 3, HBD 0, PSA 35.14, QED 0.71
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OCCN(C)C)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIKey: RMOYOANHHWFRQP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 = 559.8 nM (pChEMBL 6.25)
Descriptors: MW 570.6, ALogP 5.4, HBA 10, HBD 2, PSA 115.24, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(Cc2ccccc2Cl)CC1
InChIKey: CHXRVQDTCTUSTF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 7618 nM (pChEMBL 5.119999885559082)
Descriptors: MW 419.93, ALogP 3.22, HBA 5, HBD 1, PSA 75.17, QED 0.7
Compound (SMILES): Cc1ccc(CNC(=O)c2sc(C)c3c2C[C@H]2[C@@H]3C2(C)C)cc1
InChIKey: NMMJBIFECQCQOM-RDJZCZTQSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.48, ALogP 4.59, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1ccc2c(c1)CCN2C(=O)c1ccc2c(n1)N(C1CC1)C(C)C(=O)N2C
InChIKey: OJAOOSVJXFSXRL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 376.46, ALogP 2.93, HBA 4, HBD 0, PSA 56.75, QED 0.81
Compound (SMILES): COc1ccc(OC)c([C@H]2C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O2)c1
InChIKey: DSFBQZLUJOWXKV-IHSQGBLNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 13150 nM (pChEMBL 4.880000114440918)
Descriptors: MW 370.49, ALogP 5.7, HBA 4, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): COc1cc(CN2CCN(C(=O)c3ccccc3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: LEQJDLVOVLHLCY-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 524.6, ALogP 3.75, HBA 6, HBD 1, PSA 75.35, QED 0.41
Compound (SMILES): CC(C)(O)CNC(=O)C[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: XUCORPNQMQOUMD-OAHLLOKOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIKey: HEEPOUMUEMIEIF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 488.59, ALogP 2.07, HBA 6, HBD 0, PSA 100.85, QED 0.65
Compound (SMILES): COc1c(C(=O)Cc2ccc3c(c2)OCO3)ccc2c1C=CC(C)(C)O2
InChIKey: HAYPWECCXZYYDA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 352.39, ALogP 4.03, HBA 5, HBD 0, PSA 53.99, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: FAZKACLBWZFQSM-RWKAWOQZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing beta-arrestin1-polycistronic BRET biosensor assessed as induction of beta-arrestin1 recruitment measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1187.15
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CC(=O)N(S(=O)(=O)c3ccc(N)cc3)CC2=O)cc1
InChIKey: HLYKQNMYOPEKGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 86.35 nM (pChEMBL 7.059999942779541)
Descriptors: MW 424.46, ALogP -0.4, HBA 8, HBD 2, PSA 160.94, QED 0.63
Compound (SMILES): CCN(CC)[C@H](C)CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: QUFBFSMDTSFORH-MRXNPFEDSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 434.57, ALogP 3.98, HBA 7, HBD 1, PSA 75.42, QED 0.45
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: KTSITCVMAFXAJZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 449.53, ALogP 3.2, HBA 5, HBD 0, PSA 80.54, QED 0.72
Compound (SMILES): COc1ccc(CCN2CCC(CCc3cccc(OCCF)c3)CC2)cc1.Cl
InChIKey: OHGHLCACOHENEN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in HEK293 cells after 60 mins by scintillation spectrometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.52, ALogP 4.93, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3nc4c(Cl)nc(Cl)cc4[nH]3)cc(C(C)C)c12
InChIKey: SSSBXZCHUNWTLJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.32, ALogP 4.13, HBA 7, HBD 4, PSA 125.44, QED 0.27
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(O)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: KWHSBTWXUYUYGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.66, ALogP 5.32, HBA 8, HBD 3, PSA 129.57, QED 0.29
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4cccc(OCCOC)c4C)c3c2)cc1
InChIKey: NWSGCLQPYNMQIE-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 538.67, ALogP 6.34, HBA 7, HBD 1, PSA 82.15, QED 0.16
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OCc1nc(C)c(C)nc1C
InChIKey: PJNLKEHEHXJBEX-WUKNDPDISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 609.77, ALogP 6.45, HBA 8, HBD 2, PSA 107.49, QED 0.13
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: QHERAMNMSCPQKD-QAUNFPMPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-ADAC from adenosine A1 receptor in rat cerebral cortex membranes after 120 mins by filter binding method
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 966, ALogP 4.29, HBA 16, HBD 10, PSA 295.55, QED 0.04
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCN4CCC(C)CC4)cc3o2)cc1OC
InChIKey: GCIJPLXZCMLLQZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 6.77 nM (pChEMBL 8.170000076293945)
Descriptors: MW 423.51, ALogP 4.59, HBA 6, HBD 0, PSA 61.14, QED 0.55
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CC(C)NC(C)C1
InChIKey: STSMHQIARYIWIK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 460.65, ALogP 2.64, HBA 7, HBD 3, PSA 75.61, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cc(-c2cccs2)ccc1CC(O)c1ccc(-c2ccncc2)cc1
InChIKey: LJVCFCIADIVOGX-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.48, ALogP 5.66, HBA 5, HBD 1, PSA 76.26, QED 0.33
Compound (SMILES): Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(CC6CC6)CC5)cn4)ncn3)cc2n1C(C)C
InChIKey: YUTSNVSLGLNUDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.64, ALogP 4.58, HBA 9, HBD 1, PSA 87.89, QED 0.36
Compound (SMILES): CC(C)[C@H](CO)NC(=O)N[C@H]1CC[C@@H](Nc2nc(N[C@H](C)CO)nc3ccc(-c4cccc(F)c4)cc23)CC1
InChIKey: IGRALYNTFKUOGA-PSRHSGHMSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 538.67, ALogP 4.27, HBA 7, HBD 6, PSA 131.43, QED 0.23
Compound (SMILES): Cl.NCCc1ccc(-c2cccc(F)c2)cc1
InChIKey: UFFLABDFGANWCU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.27, ALogP 2.99, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): Cn1cnc2ccc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cc21
InChIKey: GRKKRAWVMXSXDH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.39, ALogP 3.28, HBA 5, HBD 1, PSA 64.74, QED 0.58
Compound (SMILES): O=C1CCCN1C1CCN(c2ccccc2)c2ccccc21
InChIKey: XXYSKAPXPOIQPX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 292.38, ALogP 3.89, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCNC(=O)Oc2cccc(-c3ccccc3)c2)c1
InChIKey: QDQHFTQKWCUPNI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human MT2 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 503.64, ALogP 5.65, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1
InChIKey: KOLTWFNXRNPPPE-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 497.42, ALogP 3.43, HBA 7, HBD 1, PSA 95.5, QED 0.52
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2N2CCC(F)(F)CC2)C3)ccn1
InChIKey: NPWVAYJGBWTJEG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.48, ALogP 3.84, HBA 6, HBD 0, PSA 78.05, QED 0.61
Compound (SMILES): CC(C(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SXZXSKWFAQMQAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 470.57, ALogP 4.22, HBA 4, HBD 2, PSA 98.49, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)CC1
InChIKey: HSJHWOGUTPCYJQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 289.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 474.65, ALogP 4.92, HBA 6, HBD 4, PSA 118.95, QED 0.39
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)c1ccccc1OC1CC1
InChIKey: AIPYMKQUSCSVER-FQEVSTJZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.35, ALogP 5.16, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CN1CC[C@@](O)(C#Cc2ccnc(-n3nc(C(N)=O)c4cc(F)ccc43)c2)C1=O
InChIKey: ZXFKJRRUBNZXOT-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 393.38, ALogP 0.6, HBA 6, HBD 2, PSA 114.34, QED 0.62
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-c3cccc(C(N)=O)n3)c2)C1=O
InChIKey: TZQDJUPUNBQRLX-IBGZPJMESA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.36, ALogP 0.79, HBA 4, HBD 2, PSA 96.52, QED 0.79
Compound (SMILES): Cc1ccc(C#N)cc1Nc1ncc(F)c(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIKey: MTAANRZOZOKCIN-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human GST-tagged MAP3K14 autophosphorylation after 1 hr by Alpha screen assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 414.44, ALogP 3.75, HBA 7, HBD 3, PSA 117.65, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(OC)c(OC4CCCC4)cc3C2)cc1OC
InChIKey: RMJXOMAZYWSGCX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 18270 nM (pChEMBL 4.739999771118164)
Descriptors: MW 411.5, ALogP 4.23, HBA 5, HBD 0, PSA 57.23, QED 0.71
Compound (SMILES): COc1ccc(-c2c(C)c3ccc(OCCN4CCN(CCO)CC4)cc3oc2=O)cc1OC
InChIKey: FJPOSFVCWXTUDP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of recombinant human GST-tagged PDK2 expressed in baculovirus infected Sf9 cells using PDHA1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 468.55, ALogP 2.77, HBA 8, HBD 1, PSA 84.61, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)COCc3ccccc3)cc2)n1
InChIKey: WBBROFIVWCOOIW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 589.1, ALogP 5.58, HBA 9, HBD 2, PSA 101.08, QED 0.23
Compound (SMILES): Cc1cccc(-c2nc(Nc3c(F)cncc3F)c3cccn3n2)n1
InChIKey: CHUUBNXHAJWANT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 338.32, ALogP 3.52, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): C=CC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIKey: IZIKXPZHFAJJMS-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.49, ALogP 4.09, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): Cc1cccc(C)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: PDIIMAKKUFJOJR-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 3.14, HBA 1, HBD 2, PSA 48.65, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: AVLDFSXEMNFTSY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 = 3357 nM (pChEMBL 5.46999979019165)
Descriptors: MW 404.28, ALogP 4.07, HBA 3, HBD 1, PSA 41.03, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc3c(N)c4c(nc3c2)CCC(C(=O)NCc2ccccc2)C4)cn1
InChIKey: AQNWKOYXYYOBTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 411.51, ALogP 3.64, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCCCN2CCOCC2)sc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: ZPGKZJFRLGEHPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 650.71, ALogP 4.88, HBA 9, HBD 3, PSA 134.78, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1O
InChIKey: KTBTWCNKPRIJNU-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 461.56, ALogP 4.47, HBA 6, HBD 3, PSA 92.71, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: GYROBEFCNYEQGH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.57, ALogP 1.15, HBA 6, HBD 0, PSA 94.13, QED 0.64
Compound (SMILES): COc1cc2c(NC3CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: QVVLBWWKUFURSQ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 421.54, ALogP 5.25, HBA 6, HBD 1, PSA 59.76, QED 0.48
Compound (SMILES): OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
InChIKey: IDUYJRXRDSPPRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate preincubated for 10 mins with substrate followed by NADPH addition measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 527.4, ALogP 4.63, HBA 7, HBD 1, PSA 85.95, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccccn2)CC1
InChIKey: DAQWHPXILJVVKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): C=CCOc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1
InChIKey: LELDLNVPLOJJKK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 365.42, ALogP 2.22, HBA 7, HBD 2, PSA 138.81, QED 0.57
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccn(Cc2ccccc2)n1
InChIKey: XZTPJUXNDXSIRK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 325.8, ALogP 3.77, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)NCC3CCC4CC3C4(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: NAVFUSXKRGAJQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP,55-940 from recombinant human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 475.66, ALogP 5.78, HBA 4, HBD 1, PSA 71.95, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1
InChIKey: FWRFPHJSGLYXTD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.46, ALogP 4.01, HBA 5, HBD 0, PSA 70.63, QED 0.51
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCOc1ccc3ccc2cc3c1)C(=O)NS(=O)(=O)C1CC1
InChIKey: QOAMSTDXGATQAD-QUUVPDOLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 724.88, ALogP 3.66, HBA 9, HBD 3, PSA 169.44, QED 0.36
Compound (SMILES): CN1C(=O)/C(=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c2cc(Cl)ccc21
InChIKey: BDOJBBOSIURZDQ-PFONDFGASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 448.91, ALogP 2.23, HBA 6, HBD 2, PSA 121.93, QED 0.68
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cc2cccc(OC)c2o1)[C@H](CC)N(O)C=O
InChIKey: CXJYUNWTZNVKKT-SJORKVTESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.51, ALogP 3.07, HBA 6, HBD 3, PSA 121.11, QED 0.15
Compound (SMILES): O=S(=O)(NC1CCN(CC(O)COc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: MHDMDAXTGFHNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 or CHO-K1 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 1322 nM (pChEMBL 5.880000114440918)
Descriptors: MW 484.59, ALogP 3.68, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CN1CCN(c2nc(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)c3ncn(-c4cccnc4)c3n2)CC1
InChIKey: JSQOVEWSAMZZRI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 509.41, ALogP 3.76, HBA 9, HBD 2, PSA 103.68, QED 0.37
Compound (SMILES): C=C(C)C(O)Cc1c(O)c(C/C=C(\C)CCC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O
InChIKey: SQNDEVMAMLNSGV-RQZCQDPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by Dixon plot analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 464.56, ALogP 5.78, HBA 6, HBD 4, PSA 111.13, QED 0.25
Compound (SMILES): CCc1ccc(-c2cc(NCC3C4CCC3CN(C)C4)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: JWHZKAWJXRZCOW-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.73, ALogP 5.93, HBA 7, HBD 1, PSA 63, QED 0.31
Compound (SMILES): Cl.NCc1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: DOMLNJAFNUROMW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 3146 nM (pChEMBL 5.5)
Descriptors: MW 281.28, ALogP 3.74, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): CNC(=O)c1cc(-c2ccnc(C(=O)NCc3cccc(-n4cccn4)c3)c2)ccc1Cl
InChIKey: JLPIMQVLIVDWEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.91, ALogP 3.88, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CCNCC3)C2)c1
InChIKey: WBSHAODYCYXPAY-PSPFREQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 553.72, ALogP 5.01, HBA 5, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)O)c(C(C)C)cc3CC[C@@H]12
InChIKey: IJRJNQQXPBDIJN-YTDHJKHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 90200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 632.82, ALogP 6.44, HBA 5, HBD 3, PSA 121.8, QED 0.23
Compound (SMILES): COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)Nc4ccccc4OC)c(C(C)C)cc3CC[C@@H]12
InChIKey: JIJVWCYWVTUNJB-SVMHEUKPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 885.14, ALogP 8.73, HBA 7, HBD 4, PSA 151.93, QED 0.08
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N2CCC[C@@H]2C(=O)O)CC1
InChIKey: DORRCVAXQFZOLU-DNRQZRRGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 497.6, ALogP 5.51, HBA 7, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): Cc1nc(N)c2cnn(C3CCN(Cc4ccc(S(=O)(=O)F)cc4)CC3)c2n1
InChIKey: OLUFQLZXUKQCST-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inactivation of Bacillus anthracis edema factor in mouse RAW264.7 cells assessed as reduction in cAMP production using cells exposed to edema factor for 30 mins before compound addition for 45 mins by immunoassay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.47, ALogP 2.21, HBA 8, HBD 1, PSA 107, QED 0.66
Compound (SMILES): CC(C)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1CC1CCCCC1)C(C)C
InChIKey: VDSRTRLFYMNHAU-XTJUCFOSSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to MBP-tagged human recombinant ENL (489 to 559 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 829.14, ALogP 5.87, HBA 8, HBD 4, PSA 171.76, QED 0.15
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)N2CC[C@H](F)C2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12
InChIKey: YYACLQUDUDXAPA-INIZCTEOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged BRAF V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 using biotinylated-MEK as substrate by AlphaScreen assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 542.54, ALogP 4.11, HBA 6, HBD 2, PSA 120.94, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc3c(c2)OCO3)cc1F
InChIKey: KLBIRORQDBTLSE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 498.49, ALogP 2.41, HBA 10, HBD 2, PSA 120.9, QED 0.53
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)nc13)CNC2
InChIKey: LASNFRKYDHLWNQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of full-length N-terminal GST-fused human PKC-alpha expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 382.43, ALogP 3.55, HBA 6, HBD 2, PSA 80.13, QED 0.5
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(C(F)(F)F)cc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: CBWZKVLJHYHQTQ-FCQBLWMMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 579.61, ALogP 4.61, HBA 5, HBD 2, PSA 77.84, QED 0.51
Compound (SMILES): O=C(CCCl)Nc1n[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: VCLXILPCPHUYCM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 15 mins by fluorescence assay relative to control
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 316.75, ALogP 2.9, HBA 4, HBD 3, PSA 90.9, QED 0.65