lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YVWGFJJVIYRZMN-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting method
Measurement: EC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 466.66, ALogP 3.37, HBA 8, HBD 2, PSA 81.75, QED 0.55
Compound (SMILES): O=C1NC(Nc2ccc(O)c(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: AKNIGLLNHUTMPO-XGICHPGQSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 341.3, ALogP 2.2, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3C(=O)OC[C@@H]3CO)n2)c(C(F)(F)F)n1
InChIKey: OWBMLJHHHONAMV-VIFPVBQESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3876 nM (pChEMBL 5.409999847412109)
Descriptors: MW 441.37, ALogP 0.69, HBA 10, HBD 2, PSA 139.82, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)cc1
InChIKey: DCRFQCIXYQUEKJ-ZVHZXABRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4665 nM (pChEMBL 5.329999923706055)
Descriptors: MW 505.52, ALogP 3.36, HBA 11, HBD 4, PSA 190.42, QED 0.15
Compound (SMILES): C=CN1C(=O)[C@@H]2CN(C(=O)CCOC[C@H](C)Nc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(C(F)(F)F)cc21
InChIKey: MICSEBMQDDZSJK-GUYCJALGSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) by HTRF assay
Measurement: IC50 = 0.648 nM (pChEMBL 9.1899995803833)
Descriptors: MW 589.5, ALogP 2.62, HBA 8, HBD 2, PSA 123.76, QED 0.36
Compound (SMILES): COc1cc2nc(NCCCN3CCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: PIZBQXXOLNPHSO-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 504.68, ALogP 4.62, HBA 8, HBD 2, PSA 74.78, QED 0.37
Compound (SMILES): CN1CC[C@H](NC(=O)CO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)C1.Cl
InChIKey: YDJYCVCVOTXQQE-DZKCPLNDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.47, ALogP 2.02, HBA 6, HBD 3, PSA 95.06, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3CCCOC3=O)nc1-2
InChIKey: LZGUSAXQVGWETO-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.44, ALogP 1.74, HBA 7, HBD 1, PSA 102.92, QED 0.85
Compound (SMILES): C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@@H](Oc4ccc(cc4)C[C@@]4(O)C/C(=C(/O)[C@H]31)C(=O)N4)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
InChIKey: RHWUVEFQIICMCY-LWZBBKNSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 503.68, ALogP 5.71, HBA 4, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCCCC4)cc3)NC2=O)ccc1O
InChIKey: RXBPHXFEWBJMNT-AQTBWJFISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.46, ALogP 3.33, HBA 6, HBD 3, PSA 86.19, QED 0.7
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(F)(F)F)nc1
InChIKey: GKIGWXXNOVEAKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 159.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.42, ALogP 5.84, HBA 5, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): COc1cccc2c1C(=O)C1=C(C2=O)c2c(O)cc(CO)cc2[C@@H](O)[C@@H]1O
InChIKey: ZJSLMQLVFYXGOW-UYAOXDASSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase (unknown origin)
Measurement: IC50 = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 368.34, ALogP 1.13, HBA 7, HBD 4, PSA 124.29, QED 0.63
Compound (SMILES): C=CCC(CN)=C1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1
InChIKey: ZBJXHJWNJSROCQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.52, ALogP 3.83, HBA 8, HBD 3, PSA 117.87, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)NCc2cn(C3CCC3)nn2)cc(-c2n[nH]c3ccccc23)c1
InChIKey: YYUQXOANBMSQOD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) in human U2OS assessed as reduction in c-Jun phosphorylation level incubated for 80 mins by Western blot analysis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.5, ALogP 3.6, HBA 6, HBD 3, PSA 117.59, QED 0.38
Compound (SMILES): Cc1ccc2nc(SC(C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: ZSXDQLJVWGNMIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 536.68, ALogP 3.24, HBA 7, HBD 2, PSA 124.15, QED 0.25
Compound (SMILES): CC(C)Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc12
InChIKey: JNYTXMVDYCNZAK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 843.94, ALogP 4.5, HBA 11, HBD 6, PSA 221.03, QED 0.06
Compound (SMILES): CCOC(=O)[C@H](Cc1c[nH]cn1)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: ZSMZDSKHXZIRMO-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.61, ALogP 1.99, HBA 10, HBD 4, PSA 156.56, QED 0.15
Compound (SMILES): COC(=O)c1cccc2ccn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c12
InChIKey: JQFYFBAIPLMLAO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.64, ALogP 5.62, HBA 5, HBD 0, PSA 37.71, QED 0.23
Compound (SMILES): CCC1C/C(=C\c2cc(OC)c(OC)c(OC)c2Br)C(=O)c2ccccc21
InChIKey: CEQFRYMDADEDKF-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 431.33, ALogP 5.64, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nn(-c2ccccn2)c2cc(F)ccc12
InChIKey: YZJHBZNXZMEWTQ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.38, ALogP 3.4, HBA 7, HBD 2, PSA 97.2, QED 0.5
Compound (SMILES): CCc1cc(=O)n2nc(NCCCN3CCC(C(=O)NC(C)(C)C)CC3)sc2n1
InChIKey: JUYRBVWTTFJCFX-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.58, ALogP 2.14, HBA 8, HBD 2, PSA 91.63, QED 0.67
Compound (SMILES): O=C(Cc1ccc2ncccc2c1)Nc1cccc(O)c1
InChIKey: AEHIJWVBAMYJCS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.12, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cc(-c2ccccc2)cs1
InChIKey: WZOQSONUCUVTNE-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition Assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 5.27, HBA 4, HBD 2, PSA 60.05, QED 0.42
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1C(=O)NCCCCNc1ccc(S(=O)(=O)N(C)C)c2nonc12
InChIKey: OZGMYWPDVHKULE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to HDAC8 (unknown origin) by biolayer interferometry assay
Measurement: Kd = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 635.7, ALogP 3.23, HBA 11, HBD 4, PSA 180.92, QED 0.09
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NC(=O)c2cc(C)on2)cc1
InChIKey: UYZDKVGGMZTKJW-YCVJPRETSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 724.26, ALogP 1.97, HBA 8, HBD 6, PSA 200.63, QED 0.11
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(NCc2ccccc2)c1
InChIKey: NYSIIFSLAYZHCY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His tagged SARS CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using 2-Abz-Ser-AlaVal-Leu-Gln-Ser-Gly-Tyr(3-NO2)-Arg-OH as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 358.21
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C(F)(F)F)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: PDPGSFJKGANLSN-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 608.66, ALogP 4.34, HBA 4, HBD 2, PSA 98.82, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1
InChIKey: WAYVUPNFIKTCOO-REZTVBANSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to carbonic anhydrase 1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 389.66, ALogP 3.21, HBA 4, HBD 2, PSA 92.75, QED 0.79
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O
InChIKey: IISVBECEDQMGKL-WEVVVXLNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 297.72, ALogP 2.46, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): Cc1ccc(-c2cccc(C(=O)Nc3ccc(C)c(C(=O)Nc4cnc(Nc5cccc(N)c5)nc4)c3)c2)cc1
InChIKey: MBLYISXCENKRLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 250.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 528.62, ALogP 6.59, HBA 6, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2cccnc2)c1
InChIKey: UIJXPAQBXCMOQM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma kallikrein assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.58, ALogP 4.67, HBA 5, HBD 2, PSA 72.94, QED 0.45
Compound (SMILES): CCC(C)n1ccc2ccc(-c3c(C)noc3C)cc21
InChIKey: HYBGKKFLJCGQDM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 268.36, ALogP 4.88, HBA 3, HBD 0, PSA 30.96, QED 0.68
Compound (SMILES): COc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: BEGJXZQGVNJUBB-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.52, ALogP 2.57, HBA 10, HBD 0, PSA 102.16, QED 0.53
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2ccnc2-c2nccs2)cc1
InChIKey: SBKSRAKVBCLWTK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 545.71, ALogP 5.35, HBA 10, HBD 1, PSA 116.07, QED 0.25
Compound (SMILES): O=C(c1ccc(Cc2n[nH]c(=O)c3cccnc23)cc1)n1cccc1
InChIKey: BWNNWTFDOQOLII-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by colorimetry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 330.35, ALogP 2.4, HBA 5, HBD 1, PSA 80.64, QED 0.63
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)nc2)c1
InChIKey: AJPKXMJSUPWNPX-CQSZACIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 333.39, ALogP 3.64, HBA 4, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CC=C(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1
InChIKey: QKBIFGVINBFLOZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 20.73 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.45, ALogP 0.95, HBA 7, HBD 3, PSA 160.69, QED 0.6
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)COC2.O=C(O)C(F)(F)F
InChIKey: FACBOKLVNCGZMC-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.44, ALogP 1.85, HBA 5, HBD 2, PSA 81.15, QED 0.88
Compound (SMILES): C=CC(C)(C)c1cc2cc(C[C@@H](OCC)C(C)(C)O)c(OC)cc2oc1=O
InChIKey: QLLVBYIVUJGRBA-LJQANCHMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.48, ALogP 3.98, HBA 5, HBD 1, PSA 68.9, QED 0.56
Compound (SMILES): CCCC1CNCc2c(-c3ccc(C)cc3)c(C#N)c(=O)n(C)c21
InChIKey: NXKFQMFYVNCKGJ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 321.42, ALogP 3.22, HBA 4, HBD 1, PSA 57.82, QED 0.94
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: HBELBWFXTXGRII-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.58, ALogP 4.25, HBA 9, HBD 1, PSA 101.94, QED 0.53
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(CC5CC5)c4)n3)c2)C1
InChIKey: JKIDUHXOZVXHEI-GOSISDBHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 514.55, ALogP 4.62, HBA 7, HBD 2, PSA 96.17, QED 0.48
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CC3)ccc12
InChIKey: IURJTWHWLCVJAK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 232.24, ALogP 1.01, HBA 3, HBD 2, PSA 74.95, QED 0.83
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(NC(C)C)c1C
InChIKey: BUADPKQHLDXMLK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 530.72, ALogP 4.51, HBA 6, HBD 3, PSA 93.36, QED 0.38
Compound (SMILES): C=CC(=O)N1CCC(c2cccc(OCC)c2)(c2nnn[nH]2)CC1
InChIKey: BHOBOJXXQSPCML-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of GST-tagged human MLL1 (1147 to 1203 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 1, PSA 84, QED 0.84
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: FVVVDLZBHSYIFS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 377.45, ALogP 1.9, HBA 8, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KWXDRDKHHVRSNT-OTXSPHLQSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 1256.55
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccccc2F)cc1
InChIKey: GIRWKFUVJBOSGF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 110.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.35, ALogP 3.33, HBA 4, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3c2cnn3-c2ccc(F)cc2)n[nH]1
InChIKey: KSMPCGLZPLFNGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 241.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 448.89, ALogP 5, HBA 7, HBD 3, PSA 96.34, QED 0.34
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(O)c5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIKey: WNLKAYDTKKISBN-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 555.65, ALogP 4.07, HBA 6, HBD 2, PSA 109.56, QED 0.45
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cccc(OC)c2C(=O)O)cc1
InChIKey: OLLFQLNKVJENRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 383.49, ALogP 5.55, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(Br)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: INTKVLJQJDWIIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7704 nM (pChEMBL 5.110000133514404)
Descriptors: MW 605.63, ALogP 6.5, HBA 6, HBD 1, PSA 80.47, QED 0.18
Compound (SMILES): CN1C(=S)[C@@H](NC(=O)c2nc(Cc3ccccc3)n(C3CCOC3)n2)COc2ccccc21
InChIKey: LZNGKXOVSNBLNZ-ZVAWYAOSSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system incubated for 1 hr under shaking condition by Kinomescan method
Measurement: Kd = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 463.56, ALogP 2.78, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(O)ccn12
InChIKey: DNFUESBCRZTRFK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 78.46 nM (pChEMBL 7.110000133514404)
Descriptors: MW 436.44, ALogP 3.52, HBA 7, HBD 3, PSA 108.86, QED 0.4
Compound (SMILES): CN(C)C1(C)CCN(c2nc3[nH]nc(-c4cccc(Cl)c4Cl)c3c(=O)[nH]2)CC1
InChIKey: YBNMMWRRXIHTGP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.33, ALogP 3.54, HBA 5, HBD 2, PSA 80.91, QED 0.68
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(cnn3Cc3ccccc3C(F)(F)F)C2)=C1Cl
InChIKey: IJXHOYVJEHPJED-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 410.78, ALogP 2.42, HBA 5, HBD 1, PSA 67.23, QED 0.79
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-n4ccnc4)cc3)nc(S)nc12
InChIKey: NPSQTBSEHHLTRX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 2302 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.47, ALogP 3.56, HBA 7, HBD 3, PSA 84.31, QED 0.37
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(NCc4ccccc4)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: JVYDGYYQVRQHTD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 605.53, ALogP 8.37, HBA 5, HBD 2, PSA 71.45, QED 0.18
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: AXIOLHZJJQPKPW-DGYJJALDSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 584.76, ALogP 4.15, HBA 4, HBD 2, PSA 98.82, QED 0.32
Compound (SMILES): O=C(Sc1nc2ccccc2s1)c1cc2ccccc2s1
InChIKey: ZPAROKKEELGGEB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 327.45, ALogP 5.44, HBA 5, HBD 0, PSA 29.96, QED 0.46
Compound (SMILES): C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCCCC2)c1ccc(C(=O)O)cc1
InChIKey: ZEZNSIGNAJKNCU-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 205.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 465.59, ALogP 6.13, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccncc2)C1
InChIKey: HDBCILZPXZSSST-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 387.49, ALogP 2.53, HBA 6, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): CC1(NCc2cccc(C(=O)NO)c2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: JURGGVUGGOBNIX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild type SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 501.42, ALogP 4.3, HBA 7, HBD 4, PSA 116.4, QED 0.29
Compound (SMILES): CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)nn(C)c3c2)c1=O
InChIKey: CJVCVZOHOGRRBI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and Q6 as coenzyme by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.89, ALogP 4.3, HBA 9, HBD 2, PSA 99.13, QED 0.35
Compound (SMILES): NC(=O)c1csc2ncn(Cc3nnn(C[C@H](O)c4cc(Cl)c(Cl)s4)n3)c(=O)c12
InChIKey: PCRVYTLDPBCCDQ-QMMMGPOBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in human HEK293 cells assessed as reduction in AITC-induced calcium influx incubated for 10 mins by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.34, ALogP 1.69, HBA 11, HBD 2, PSA 141.81, QED 0.43
Compound (SMILES): O=C1N(C2CCCCC2)CC[C@]12C[C@@H](O)CN2CC1CCCC1
InChIKey: KXWYZUFIWDBMSF-MJGOQNOKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 320.48, ALogP 2.55, HBA 3, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: YYAZUVAPGBAUDQ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 292.34, ALogP 2.33, HBA 4, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): CC1(O)CN(C[C@@H]2[C@@H]3C[C@@H]3CN2c2ncc(Cn3cc(NC(=O)c4cncc(-c5c(C(F)F)ccc(Cl)c5F)n4)cn3)cn2)C1
InChIKey: JUBKBASFVQMBKM-WSCWJOSJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein assessed as substrate hydrolysis using acetyl-K-P-R-AFC as substrate by spectrofluorometric analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 640.07, ALogP 4.05, HBA 10, HBD 2, PSA 125.19, QED 0.28
Compound (SMILES): Cc1cc(N2CCCC2c2cccnc2)n2ncc(-c3ccccn3)c2n1
InChIKey: YGGNEDPCSSLGDD-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.43, ALogP 3.84, HBA 6, HBD 0, PSA 59.21, QED 0.56
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)C(=O)NS(=O)(=O)N3C/C=C/c2cccc(C(=N)N)c2)CC1
InChIKey: ASOOXFMUHHOUOF-JTQIOGRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Mus musculus
UniProt: O88947
Assay: Inhibition of mouse FXa
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 496.59, ALogP 2.32, HBA 6, HBD 4, PSA 152.67, QED 0.36
Compound (SMILES): CN1CCC(C(=O)Nc2ncc(-c3ccccc3)s2)CC1
InChIKey: BTZKRRFKIKIADV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of inactive form of MNK1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 301.42, ALogP 3.09, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC
InChIKey: ZMGVXQYQAOSCBG-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 492.62, ALogP 3.73, HBA 8, HBD 2, PSA 91.85, QED 0.41
Compound (SMILES): CCOC(=O)CCSc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: VTAGPZFKFQUCKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.38, ALogP 3.13, HBA 8, HBD 0, PSA 108.11, QED 0.17
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3C[C@H](CO)OC3=O)n2)c(C(F)(F)F)n1
InChIKey: DWKKLVKWBYBYKI-SECBINFHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2176 nM (pChEMBL 5.659999847412109)
Descriptors: MW 441.37, ALogP 0.69, HBA 10, HBD 2, PSA 139.82, QED 0.7
Compound (SMILES): COc1c(Br)cc([18F])cc1CCNCc1cccc2c1OCO2
InChIKey: PVKWTWUAZVXSIH-AWDFDDCISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 382.23, ALogP 3.66, HBA 4, HBD 1, PSA 39.72, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: HAQHXRVCQGZKTN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 336.27, ALogP 4.1, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2nccs2)c1)c1ccccc1
InChIKey: YLAIIHGBBKNEMU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK-1 expressed in Xenopus laevis oocytes assessed as inhibition of channel current at +40mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 323.38, ALogP 3.65, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): Cc1cc(CN2CCC(O)C2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: VBXDCCAJVLLJET-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 436.56, ALogP 4.96, HBA 5, HBD 1, PSA 65.08, QED 0.49
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(F)(F)c2cnc(-c3ccc(C(C(=O)NO)c4ccccc4F)cc3)nc2)C(C)(C)C)cc1
InChIKey: HCYVFIZSHJPMGM-BZWIJWRHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1050.17
Compound (SMILES): CC1=C(C(=O)OCc2cccs2)C(c2ccc3c(cnn3C)c2)C(C(=O)OCc2cccs2)=C(C)N1
InChIKey: AJKUXCGLFIJVRX-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 519.65, ALogP 5.42, HBA 9, HBD 1, PSA 82.45, QED 0.33
Compound (SMILES): COc1ccc2nc(-c3ccccc3C)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: ZVYGLLUQUDSJIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 554.9 nM (pChEMBL 6.260000228881836)
Descriptors: MW 447.52, ALogP 4.12, HBA 5, HBD 2, PSA 111.38, QED 0.48
Compound (SMILES): CC(C)CCc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
InChIKey: CTIYKFZALMMSIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 426.58, ALogP 4.62, HBA 3, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): COc1ccc(C2NC(=S)N(CCCCO)C(C)=C2C(C)=O)cc1
InChIKey: XOLFYQFOZOPHQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 348.47, ALogP 2.56, HBA 4, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): CCc1ccc(OCc2nnc(SC3CCCC3=O)n2C(C)c2ccccc2)cc1
InChIKey: YXVSHQBEMJQNCX-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of His-tagged beta-Catenin (134 to 668 residues)/GST-tagged N-terminal TCF4 (1 to 55 residues) (unknown origin) protein-protein interaction incubated for 15 mins by SPR assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 421.57, ALogP 5.24, HBA 6, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: HTBVWNJQSHTDAC-VCYVZEEGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 2269 nM (pChEMBL 5.639999866485596)
Descriptors: MW 2003.42
Compound (SMILES): Cc1cn([C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c2ncnc(N)c12
InChIKey: MFGDEFIQBGBXIP-NAGRZYTCSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 687.46, ALogP -1.43, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): CCCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: GYXYHSMMHZXUAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2081 nM (pChEMBL 5.679999828338623)
Descriptors: MW 369.47, ALogP 2.88, HBA 7, HBD 2, PSA 111.38, QED 0.55
Compound (SMILES): NN1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S
InChIKey: SQOPAIIHEQAZRE-BQYQJAHWSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant CLK1 expressed in bacterial system using GRSRSRSRSRSR as substrate incubated for 30 mins by ADP-Glo assay kit method
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 356.23, ALogP 1.85, HBA 5, HBD 2, PSA 75.43, QED 0.32
Compound (SMILES): COc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4cccc(F)c4)nnn23)cn1
InChIKey: YNKARQSBYMDAFE-SJLPKXTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.41, ALogP 2.44, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): Cc1cc(C)c(C2NC(=O)c3c(Cl)cccc3N2)c(C)c1
InChIKey: MLIXVTFPFCEKOT-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 300.79, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): NCCOc1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1
InChIKey: GYFHRKTXUNIAKO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.15, ALogP 4.67, HBA 4, HBD 1, PSA 61.03, QED 0.62
Compound (SMILES): C=C(C)[C@@H]1Cc2c(cc3oc(=O)ccc3c2O)O1
InChIKey: KGVOEEZUDJJYRJ-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 244.25, ALogP 2.38, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc21
InChIKey: KZBOZXNEKFYHQT-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 426.27, ALogP 3.34, HBA 6, HBD 3, PSA 120.05, QED 0.45
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5nnn(C)n5)c(C)nc4N3)C2)c(Cl)cn1
InChIKey: HKAPLUNCFNGEPL-ZLOXQWCVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 482.98, ALogP 2.77, HBA 9, HBD 1, PSA 110.95, QED 0.6
Compound (SMILES): CCCCCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LFUPRBFRFFKQCQ-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 620.24, ALogP 9.61, HBA 5, HBD 1, PSA 69.87, QED 0.13
Compound (SMILES): [O-][n+]1c(-c2ccc(Cl)cc2)nc2ccccn21
InChIKey: BXVJKKHVSDACSH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 245.67, ALogP 2.29, HBA 3, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2cc(/C=C/C(=O)c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIKey: IIUDPFVAHVIADU-MDWZMJQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 527.52, ALogP 4.84, HBA 5, HBD 2, PSA 111.26, QED 0.26