lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccsc1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: KERWKHOQHZMPGT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 157.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.47, ALogP 5.25, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)OCCC4=O)CC2)ccc1Br
InChIKey: WUJTUZRUSAQCBX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 502.45, ALogP 4.94, HBA 5, HBD 0, PSA 48, QED 0.46
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccc(F)cn3)ns2)n1
InChIKey: UQRIWYJCIHLDPZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 406.45, ALogP 3.75, HBA 8, HBD 2, PSA 96.68, QED 0.46
Compound (SMILES): CN1CC2CCC1([C@H](NC(=O)c1cccc(Cl)c1Cl)c1ccccc1)CC2
InChIKey: BNRDMDIOWTXPGH-YOMPXFNTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 403.35, ALogP 5.34, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCCCC3)cc2)nc2ccccc12
InChIKey: RBOVWLWNMRNXDT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.42, ALogP 5.65, HBA 2, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): COc1cc2sn(CCCN(C)Cc3ccccc3)c(=O)c2cc1OC
InChIKey: UNQYCNRJXWGPRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 372.49, ALogP 3.6, HBA 6, HBD 0, PSA 43.7, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2CCC(Nc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1OC
InChIKey: YELZSYQKVOBWJQ-UHFFFAOYSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and palmitoyl-CoA as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by mass spectrometric analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 457.36, ALogP 6.21, HBA 4, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: YKITXQHXZFSKMG-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 560.5, ALogP 3.86, HBA 5, HBD 2, PSA 113.01, QED 0.3
Compound (SMILES): Fc1cccc(F)c1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: ONDJDDDEAWTCMB-UHFFFAOYSA-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 substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 383.23, ALogP 5.43, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: QGTOMQGSYCMVJE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 327.41, ALogP 3, HBA 4, HBD 0, PSA 56.14, QED 0.74
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
InChIKey: RWLOGRLTDKDANT-TYIYNAFKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin)
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 923.45, ALogP 5.77, HBA 15, HBD 3, PSA 204.67, QED 0.07
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCC4)CC2)ccc1Br
InChIKey: CXYMYQLFCUUEAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 500.48, ALogP 5.49, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CC[C@@H](N(CC3CC3)c3ncnc4[nH]ccc34)C2)c1
InChIKey: ZMVSMXKAENOOCC-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.51, ALogP 2.51, HBA 6, HBD 1, PSA 105.98, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(O)c4ncccc34)CC2)cc1OC
InChIKey: WHHZHUYKZLAZHU-UXBLZVDNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 18940 nM (pChEMBL 4.71999979019165)
Descriptors: MW 433.51, ALogP 3.32, HBA 6, HBD 1, PSA 75.13, QED 0.6
Compound (SMILES): COc1ccc(C2([C@H]3CC(=O)O[C@@H]3CO[Si](C)(C)C(C)(C)C)SCCCS2)cc1OC
InChIKey: RLHUTOGLAZWVIM-FXAWDEMLSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human placenta topoisomerase 2alpha assessed as reduction in pBR322 supercoiled DNA relaxation after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 484.76
Compound (SMILES): CCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: QABAUGBDBBBMIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 (unknown origin) expressed in human SH-SY5Y cells assessed as increase in calcium influx after 25 mins by Fluo-4 NW dye-based fluorescence assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.42, ALogP 2.92, HBA 5, HBD 2, PSA 84.86, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: OWKMQCWHNKHGQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 531.45, ALogP 6.12, HBA 7, HBD 0, PSA 59.31, QED 0.27
Compound (SMILES): Nc1nc(-c2cccc(Cl)c2)c(C(=O)c2ccccc2Cl)s1
InChIKey: CYFCXGAUKLSTMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.24, ALogP 4.93, HBA 4, HBD 1, PSA 55.98, QED 0.68
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1F
InChIKey: WGFFOASKSASUPL-JTDSTZFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE1 Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 μl of the compound of the present invention (DMSO solution) and 1 μl of Recombinant human BACE1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3.5 hours. The substratexpeptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100). After the incubation for reaction, 50 μl of 8.0 μg/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mmol/L K2HPO4-KH2PO4, pH 7.0, 0.008% Triton X-100, 0.8 mol/L KF) was added to each well and left stand at 30° C. for 45 minutes. After then, fluorescence intensity was measured (excitation wavelength: 320 nm, measuring wavelength: 620 nm and 665 nm) using Wallac 1420 multilabel counter (Perkin Elmer life sciences).
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.36, ALogP 2.58, HBA 6, HBD 2, PSA 113.39, QED 0.81
Compound (SMILES): Cc1ccccc1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)C12CCC(CC1)CN2C
InChIKey: TYVSUONUHWOKCP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 450.93, ALogP 6.01, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CCCC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: NDXAFUDJWJIIJQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.42, ALogP 5.73, HBA 1, HBD 2, PSA 44.89, QED 0.49
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VAWUMMRNRUYZAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-GLo luminescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 463.49, ALogP 3.73, HBA 8, HBD 2, PSA 120.09, QED 0.46
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1
InChIKey: SNEOTYPQBVLWFB-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.6, ALogP 5.73, HBA 5, HBD 1, PSA 70.14, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(F)c(C(F)(F)F)c3)cc2)nc1
InChIKey: ASDVYMXFPMEODX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 480.51, ALogP 5.56, HBA 4, HBD 3, PSA 66.05, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2Cc1nc(O)c(O)c(C(=O)O)n1
InChIKey: FKNHBTWAVNCYIP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.24, ALogP -0.64, HBA 10, HBD 4, PSA 173.16, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1NC1CCCCC1
InChIKey: HYWUBWDYBHATQI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.69, ALogP 2.78, HBA 5, HBD 1, PSA 80.95, QED 0.51
Compound (SMILES): CC(=O)N(C[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1
InChIKey: CDDVWMVAVXNGPY-AREMUKBSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 632.74, ALogP 4.85, HBA 7, HBD 1, PSA 101.56, QED 0.26
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(Cl)cc3Cl)n(C)c12.O=C(O)C(F)(F)F
InChIKey: WVZODIBZRYITBY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.37, ALogP 6.56, HBA 4, HBD 1, PSA 33.09, QED 0.48
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C(=O)O)cc1
InChIKey: CASVFDYRGOFNCM-SXAZAVRTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 625.05, ALogP 4.76, HBA 10, HBD 3, PSA 174.11, QED 0.18
Compound (SMILES): CN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccnc1)CC2
InChIKey: HAEZNAGXRGHZJV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 437.89, ALogP 5.1, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): COc1ncc(-c2cc(O[C@H]3CCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: PUHPJWFPXFXVTR-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 530.61, ALogP 1.82, HBA 10, HBD 1, PSA 137.77, QED 0.48
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3c2)cc1C#N
InChIKey: ZWUPZYURPHOHAC-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 446.51, ALogP 3.99, HBA 8, HBD 1, PSA 113.26, QED 0.64
Compound (SMILES): CCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: BOSQFZFFFLEMBU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 (unknown origin) expressed in human SH-SY5Y cells assessed as increase in calcium influx after 25 mins by Fluo-4 NW dye-based fluorescence assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 323.39, ALogP 2.53, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): CC(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: IIPLOHQVELTIPV-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 486.64, ALogP 2.59, HBA 6, HBD 2, PSA 102.84, QED 0.65
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)OCC(=O)NCc1ccc(O)c(O)c1
InChIKey: DERUVJAAKIKQPZ-AXBXZHNYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 (unknown origin) expressed in human SH-SY5Y cells assessed as increase in calcium influx after 25 mins by Fluo-4 NW dye-based fluorescence assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 579.82, ALogP 8.91, HBA 5, HBD 3, PSA 95.86, QED 0.07
Compound (SMILES): CC(=O)c1cn(C)c(=O)c2ccc(-c3ncco3)cc12
InChIKey: NPJNEWILAVWXJO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 268.27, ALogP 2.4, HBA 5, HBD 0, PSA 65.1, QED 0.67
Compound (SMILES): CCc1cnc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)c(F)c2)C3)nc1
InChIKey: KGROLPWUUBKSIG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 461.6, ALogP 4.44, HBA 6, HBD 0, PSA 72.39, QED 0.54
Compound (SMILES): Cl.Cl.NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: ANWIZCVASGWOEY-CZZKCPPWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 791.73, ALogP 6.15, HBA 7, HBD 5, PSA 146.41, QED 0.09
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OC3CCN(S(C)(=O)=O)CC3)c(S(C)(=N)=O)c2)cc1
InChIKey: WQXWSUZBSKGNPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 571.79, ALogP 3.94, HBA 7, HBD 1, PSA 124.91, QED 0.46
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3-c3ccc(C(=O)O)cc3)ccc2c(=O)n1CC1CCCO1
InChIKey: WDKZPITZRFMOHK-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 559.67, ALogP 6.37, HBA 6, HBD 2, PSA 107.44, QED 0.22
Compound (SMILES): CN(Cc1ccn[nH]1)c1nc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIKey: ZTMGMCOOSHXSIL-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 473.43, ALogP 3.86, HBA 6, HBD 3, PSA 112.82, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n(C5CCOCC5)c4n3)cc2)CC1
InChIKey: WYLPEILBEHVOEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 501.66, ALogP 4.82, HBA 9, HBD 1, PSA 71.34, QED 0.4
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1c[nH]c2cc(OCc3ccccc3)ccc12
InChIKey: DENSTEBPTIMNKE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length recombinant human untagged ERalpha expressed in Sf insect cells by fluorescence polarization assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 427.59, ALogP 7.65, HBA 2, HBD 2, PSA 45.25, QED 0.29
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc(F)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: BMLLTMTWLBJMLK-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.42, ALogP 3.61, HBA 7, HBD 2, PSA 115.07, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)CN2C/C(=N/N(C)C)NC[C@@H](Cc3cc(Cl)ccc3OC)C2=O)c1
InChIKey: MCOCUMYAPBBPFT-QGZVFWFLSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 487.99, ALogP 2.46, HBA 6, HBD 2, PSA 95.5, QED 0.56
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O
InChIKey: VARIHEUBAPERRM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in CHOK1 cell membranes after 90 mins
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 359.6, ALogP 6.44, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): COc1nc(C)c(N2CCCn3c2nc2c(Cl)ccc(C(OC(F)F)C(F)(F)F)c23)c(C)n1
InChIKey: SJCKNNGKORXNRE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO cells assessed as inhibition of human CRF-stimulated cAMP accumulation after 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 491.85, ALogP 5.49, HBA 7, HBD 0, PSA 65.3, QED 0.44
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1
InChIKey: MNILUELAIYZQHF-FBMGVBCBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 after 2.5 hrs by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 547.64, ALogP 5.64, HBA 6, HBD 4, PSA 112.22, QED 0.12
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ccc3c2)c1)Oc1cccc(Cl)c1
InChIKey: ZBQBUGCFWWOZEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 405.84, ALogP 5.68, HBA 3, HBD 3, PSA 83.22, QED 0.41
Compound (SMILES): CCOC(=O)c1ccccc1/C=C1\C(=O)N(c2ccccc2)N=C1C(F)(F)F
InChIKey: XBICMYYDGUZBGV-VBKFSLOCSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 30 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 and calf intestinal phosphatase by malachite green dye based enzyme-coupled colorimetric assay relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.35, ALogP 4.21, HBA 4, HBD 0, PSA 58.97, QED 0.58
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cccnc3)cc2)nc2ccccc12
InChIKey: CAPQZSHPBOFCFC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 326.36, ALogP 4.66, HBA 3, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O
InChIKey: DGYFHLXORWVKQY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in CHOK1 cell membranes after 90 mins
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 345.57, ALogP 6.05, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): C[C@@H]1c2cn[nH]c2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1
InChIKey: XQNAZXGWQSZGGO-ZIFPNCEFSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 487.46, ALogP 3.81, HBA 6, HBD 4, PSA 111.43, QED 0.42
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccccc3C#N)ccc21
InChIKey: IAOVMIMNYRKNKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.53, ALogP 5.68, HBA 4, HBD 2, PSA 86.92, QED 0.39
Compound (SMILES): O=C1C(Sc2ccc(Cl)cc2)=C(Sc2ccc(Cl)cc2)C(=O)c2[nH]c(-c3ccncc3)nc21
InChIKey: PVILASXDHFRBJS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 510.43, ALogP 6.95, HBA 6, HBD 1, PSA 75.71, QED 0.31
Compound (SMILES): O=C(CCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)NO
InChIKey: JFRNSEVHKFBZMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 3741 nM (pChEMBL 5.429999828338623)
Descriptors: MW 306.3, ALogP 1.23, HBA 4, HBD 4, PSA 107.11, QED 0.37
Compound (SMILES): Clc1ccc(CN2CCC3(CC2)OCCc2ccsc23)c(Cl)c1
InChIKey: JDNUKNKHSFUCCA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-25-hydroxycholesterol from His-Flag-tagged human RORgammat LBD (309 to 508 residues) expressed in Escherichia coli measured after 4 hrs by Microbeta counter based analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.33, ALogP 5.12, HBA 3, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3OC)n2)c1
InChIKey: TYKIRTOCIRMODO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 530.59, ALogP 3.38, HBA 8, HBD 4, PSA 140.82, QED 0.33
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1COc1ccc2c(c1)OCC2CC(=O)O
InChIKey: KUZFVYGUKDOPJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 393.44, ALogP 4.8, HBA 5, HBD 1, PSA 81.79, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)cn1
InChIKey: JHCIRKUJOMTXGE-YIALFULDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.87, ALogP 4.25, HBA 5, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(c3ccccn3)N3CCC(F)CC3)ns2)n1
InChIKey: YCQCAONBOQIGLE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 489.58, ALogP 4.55, HBA 9, HBD 2, PSA 99.92, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: QUVYQNXRBVXCOE-GIIJMTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 3738.22
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCCF)cc2Cl)nc1
InChIKey: BJCYMMYHZTWZTF-OOPCZODUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.83, ALogP 4.41, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CCC(F)(F)F)CC1
InChIKey: GIHMLHHPMSTIFS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 473.46, ALogP 6.16, HBA 2, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): COC(=O)/C=C/C(=O)c1ccc(OC)cc1
InChIKey: PZFZTRCQJQJNNP-BQYQJAHWSA-N
Target: Isocitrate lyase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WKK6
Assay: Inhibition of Mycobacterium tuberculosis ICL1
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 220.22, ALogP 1.61, HBA 4, HBD 0, PSA 52.6, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)cc1F)C2
InChIKey: YHHVAJORHRJVKQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 455.59, ALogP 4.82, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): CC(=O)Nc1ccccc1-c1cccc2c1sc1ccccc12
InChIKey: ZVQNPBNDZAVVJV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.41, ALogP 5.68, HBA 2, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccccc2N=[N+]=[N-])c1
InChIKey: URVDGGOWPYXLTI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 4.62, HBA 3, HBD 2, PSA 106.96, QED 0.46
Compound (SMILES): C[C@@]12C=C(C(=O)O)C[C@H]1[C@@H]1CCc3cc(O)c(C45CC6CC(CC(C6)C4)C5)cc3[C@H]1CC2
InChIKey: BMPHHXLSHLLKNZ-SQKRYUCKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) expressed in HEK293 cells measured after 48 hrs post transfection by dual-luciferase reporter gene assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 432.6, ALogP 6.34, HBA 2, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): C=CCNc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)nc(Nc2ccc(C#N)cc2)n1
InChIKey: ZXUVEHDYERBNKG-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.49, ALogP 5.64, HBA 7, HBD 2, PSA 106.65, QED 0.36
Compound (SMILES): NC(=O)c1cccc2c1NC(N1CCCc3cn[nH]c3C1)=NC2NCc1c(F)cccc1C(F)(F)F
InChIKey: ZOFQSIGPSBCLDD-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 501.49, ALogP 3.68, HBA 6, HBD 4, PSA 111.43, QED 0.41
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)C(F)(F)F)C1
InChIKey: XAEDQOAEJQMUIP-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.34, ALogP 1.32, HBA 5, HBD 1, PSA 82.19, QED 0.9
Compound (SMILES): O=C(O)c1nc(CNc2ncnc3ncccc23)nc(O)c1O
InChIKey: JZVHYXFPJGPIAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 314.26, ALogP 0.54, HBA 9, HBD 4, PSA 154.24, QED 0.54
Compound (SMILES): Cc1cccc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3ccccc3)c2)c1
InChIKey: ZCDMUCUWIVFZMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 405.46, ALogP 5.02, HBA 5, HBD 1, PSA 72.18, QED 0.46
Compound (SMILES): Cc1ccc(C)c(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)c1
InChIKey: RIKJHQIGPBEOKF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.51, ALogP 6.79, HBA 1, HBD 2, PSA 44.89, QED 0.34
Compound (SMILES): COC[C@H]1OC(N)=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[C@H]1F
InChIKey: RTRLKXJUOZLFHE-FUHIMQAGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE1 Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 μl of the compound of the present invention (DMSO solution) and 1 μl of Recombinant human BACE1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3.5 hours. The substratexpeptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100). After the incubation for reaction, 50 μl of 8.0 μg/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mmol/L K2HPO4-KH2PO4, pH 7.0, 0.008% Triton X-100, 0.8 mol/L KF) was added to each well and left stand at 30° C. for 45 minutes. After then, fluorescence intensity was measured (excitation wavelength: 320 nm, measuring wavelength: 620 nm and 665 nm) using Wallac 1420 multilabel counter (Perkin Elmer life sciences).
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 415.4, ALogP 2.26, HBA 7, HBD 2, PSA 122.62, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)C1=O
InChIKey: AQBFVINYVQESMB-MRXNPFEDSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 590.02, ALogP 2.75, HBA 7, HBD 2, PSA 120.41, QED 0.45
Compound (SMILES): Fc1ccc(C(CCCNCCCN2CCCCC2)c2ccc(F)cc2)cc1
InChIKey: YHDCQGYFBMAZSX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of neonatal Nav1.5 in human MDA-MB-231 cells assessed as reduction in inward sodium peak current at -100 mV holding potential after 5 to 10 mins by whole cell patch clamp method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 386.53, ALogP 5.34, HBA 2, HBD 1, PSA 15.27, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1
InChIKey: SZLIMCFZJIYTCP-PTNGSMBKSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 20 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 by malachite green dye based colorimetric assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.31, ALogP 4.04, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccncc3)cc2)nc2ccccc12
InChIKey: KQBGYSSCAHWXAC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 326.36, ALogP 4.66, HBA 3, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): CC[C@H]1c2[nH]ncc2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1
InChIKey: WVPDUUPGFXGMMZ-HXBUSHRASA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 501.49, ALogP 4.2, HBA 6, HBD 4, PSA 111.43, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: PNOXOUJSGIHBBK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.35, ALogP 7.48, HBA 1, HBD 2, PSA 44.89, QED 0.3
Compound (SMILES): O=C(NCCO)c1cnn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIKey: VGLIOIBFQSVNBH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 445.47, ALogP 4.42, HBA 5, HBD 2, PSA 67.15, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCC(c3cccc(O)c3)C2)cc1
InChIKey: UVSNDTNJIHHUPU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1
InChIKey: VIBBWXKXMSGWFK-QBODLPLBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.91, ALogP 4.92, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccnc3)ns2)n1
InChIKey: FQYLBTSEQZTPPO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): CN(C)C[C@H](c1ccc2ccccc2c1)[C@H](O)C1CCCCC1
InChIKey: WEYRAFLEUJPWFS-NHCUHLMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 311.47, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(NO)C1CN(CCCO)CCN1S(=O)(=O)c1ccccc1
InChIKey: HNDNDFBRQSQDEM-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.41, ALogP -0.75, HBA 6, HBD 3, PSA 110.18, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1
InChIKey: DVEACGVDTUCYPS-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.46, ALogP 2.19, HBA 7, HBD 1, PSA 99.16, QED 0.53