lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: HLRNDJIUSMTWTG-SIWGQFRZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 610.78, ALogP 2.26, HBA 10, HBD 3, PSA 158.18, QED 0.21
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc1OC
InChIKey: FUZNLPLRHACQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P32750
Assay: Inhibition of dog serum BChE using butrylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 481.62, ALogP 4.87, HBA 7, HBD 1, PSA 72.92, QED 0.39
Compound (SMILES): CN1CCN(Cc2cc(S(N)(=O)=O)ccc2Oc2ccc(F)c(Cl)c2)CC1
InChIKey: ASLCHZXLYOXTOQ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 413.9, ALogP 2.67, HBA 5, HBD 1, PSA 75.87, QED 0.82
Compound (SMILES): CC1CCN(c2nc(Nc3ccc(C(N)=O)cc3)ncc2C(F)(F)F)C1
InChIKey: CNMSKBUBZCUNLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 365.36, ALogP 3.18, HBA 5, HBD 2, PSA 84.14, QED 0.87
Compound (SMILES): CCC#CCOc1cc(Cn2ccnc2)c2c(=O)c3ccccc3oc2c1
InChIKey: IBNDPSUZZFIZSR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 358.4, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.41
Compound (SMILES): C[C@H]1OC(=O)[C@]2(NCC#N)C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: OJJKXZHMPFIGDL-YKRQIDPYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in KNRK cells assessed as inhibition of agonist-induced intracellular calcium mobilization by fluorimetric assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 459.57, ALogP 5.14, HBA 5, HBD 1, PSA 75.01, QED 0.49
Compound (SMILES): COc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1
InChIKey: GBYGVZLDUOEZPR-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 471.95, ALogP 5.16, HBA 7, HBD 0, PSA 77.77, QED 0.31
Compound (SMILES): O=C1COCCN1c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIKey: LVOYSVYYMLGENB-MRXNPFEDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 539.56, ALogP 4.24, HBA 7, HBD 1, PSA 97.83, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N2CC3CC2CN3C(=O)c2ccc(OC)cc2F)c(F)c1
InChIKey: QLBWOMPGMKHUDN-UHFFFAOYSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 402.4, ALogP 2.72, HBA 4, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): COc1cc([C@@H]2[C@H]3CN(C(C)=O)[C@@H](Cc4ccccc4)CN3C(=O)[C@@]23O[C@H]3c2ccccc2)cc2c1OCO2
InChIKey: CNJPOHZCIZRLEN-JTTXJNPXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human SW620/AD300 cells assessed as potentiation of doxorubicin-induced antiproliferative activity by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay (Rvb = 4.9 microM)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.59, ALogP 3.7, HBA 6, HBD 0, PSA 80.84, QED 0.47
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(C)cccc3s2)cc(OC)c1OC
InChIKey: GMKNHXQGYSEWKJ-OWZKRDHZSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 495.65, ALogP 4.95, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): O=C(O)c1[nH]c(-c2ccc(C3CCNCC3)cc2)cc1-c1cn(-c2ccc(C(F)(F)F)cc2)nn1
InChIKey: OIPQTSAKGVHPCF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 481.48, ALogP 5.11, HBA 5, HBD 3, PSA 95.83, QED 0.37
Compound (SMILES): CCc1noc(-c2cnc3nc(C)ccc3c2Nc2ccc3c(c2)OCCO3)n1
InChIKey: HKJOCHFLAYOCRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 2 mins
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 389.42, ALogP 4.07, HBA 8, HBD 1, PSA 95.19, QED 0.56
Compound (SMILES): O=C(O)c1cc(-c2cn(CCCCc3ccccc3)cc2-c2ccccc2)n[nH]1
InChIKey: KXSAKOFZILVNAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 385.47, ALogP 5.27, HBA 3, HBD 2, PSA 70.91, QED 0.41
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: OSEUWRRDDTUGOT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.55, ALogP 4.55, HBA 6, HBD 1, PSA 55.85, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc(N3CCC(c4nc(C(C)C)no4)CC3)nc2)c(C#N)cc1C#N
InChIKey: QAQZZKSNLQBOAL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells preincubated for 30 mins followed by d2 cAMP addition and measured after 60 mins by HTRF assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 412.5, ALogP 4.69, HBA 7, HBD 0, PSA 102.63, QED 0.61
Compound (SMILES): CCN(C(=O)N1CCC(C(=O)c2ccc3c(cnn3C)c2)CC1)c1ccc(C(=O)O)cc1
InChIKey: IGTMNQSNSCDFLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human GST-tagged tankyrase 1 autophosphorylation by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 434.5, ALogP 3.81, HBA 5, HBD 1, PSA 95.74, QED 0.62
Compound (SMILES): Nc1cc(F)ccc1NC(=O)CCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: ORVNABUSERWYLG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.53, ALogP 3.91, HBA 5, HBD 4, PSA 129.97, QED 0.2
Compound (SMILES): C[C@@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VJNXFYYMLLENDV-HCOMASKESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 559.6, ALogP 1.78, HBA 9, HBD 5, PSA 190.54, QED 0.16
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc3c(c2)CCC3)CC1
InChIKey: IYYZHUORVDBVDO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 431.5, ALogP 4.68, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CCOC(=O)c1cccc(-n2ncc3c2CCCC3NC(=O)c2noc3c2CCCC3)c1
InChIKey: NPJOEMOBFOQIMX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.5, ALogP 3.72, HBA 7, HBD 1, PSA 99.25, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-TUFLPTIASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): COc1ccc(OCC2c3cccn3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GIZLYZGHJCGILX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.43, ALogP 4.79, HBA 4, HBD 0, PSA 43.7, QED 0.58
Compound (SMILES): Cc1ccc(CN2CCN(C)CC2)n1-c1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)O)ccc32)c2ccccc2)cc1
InChIKey: WYXRRDNQVPUXCL-KTMFPKCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 547.66, ALogP 5.16, HBA 6, HBD 3, PSA 89.84, QED 0.28
Compound (SMILES): CN(C)CCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: DUEZFYQJOXIRQP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.34, ALogP 1.98, HBA 4, HBD 1, PSA 66.06, QED 0.94
Compound (SMILES): O=C1C(=O)N(C2C3CC4CC(C3)CC2C4)C(=O)N1c1ccccc1F
InChIKey: YRTTYOUGANLQJE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 6127 nM (pChEMBL 5.210000038146973)
Descriptors: MW 342.37, ALogP 2.95, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3ccccn3)n2-c2ccccc2F)C1)c1ccccn1
InChIKey: GJNUBEZCTKBVCJ-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.44, ALogP 3.54, HBA 6, HBD 1, PSA 85.59, QED 0.54
Compound (SMILES): CCn1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: XFJVUXKTGVFBSJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 550.44, ALogP 8.09, HBA 6, HBD 1, PSA 90.38, QED 0.21
Compound (SMILES): CC(C)C(=O)Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O
InChIKey: GDBHRNXEIZJIQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.6, ALogP 3.12, HBA 7, HBD 2, PSA 109.46, QED 0.56
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(-c2ncc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIKey: INURHFPWCYLRFB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 435.46, ALogP 5.59, HBA 4, HBD 2, PSA 71.09, QED 0.43
Compound (SMILES): N#CCC(=O)N1CCC2(CCN(c3ncnc4[nH]ccc34)C2)C1
InChIKey: XYRIHYUDZNWJCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): Oc1ccc(Cl)cc1/C=N\c1nc[nH]n1
InChIKey: ABRUZNHPCKNTAT-WCIBSUBMSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 222.63, ALogP 1.91, HBA 4, HBD 2, PSA 74.16, QED 0.76
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2ccccc2)cc2[nH]c(-c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cc12
InChIKey: LARWIZLZQUNUQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 502.58, ALogP 5.37, HBA 4, HBD 4, PSA 111.48, QED 0.16
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: IDKAKZRYYDCJDU-LWBDNYSYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 562.51, ALogP 5.3, HBA 4, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): O=C1N/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: YXNVWYMTFISUQA-ZSOIEALJSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 after 30 mins
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 346.75, ALogP 3.28, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): NC(=O)c1cccc(CNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccno2)c1
InChIKey: YFPZBIUACBDGIM-KRWDZBQOSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 398.46, ALogP 2.16, HBA 5, HBD 3, PSA 127.32, QED 0.63
Compound (SMILES): CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n(C)c2=O)cc(OCC)c1
InChIKey: JLNUPJGRSKSKPM-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 635.8, ALogP 6.41, HBA 8, HBD 0, PSA 99.54, QED 0.21
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CCC3Cc1ccc(C(C)C)cc1
InChIKey: YYLYNPXSRCIEFD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.6, ALogP 5.14, HBA 5, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: IWLKVBAAMLJWDQ-UNTBIKODSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 392.29, ALogP 3.41, HBA 3, HBD 4, PSA 91.14, QED 0.52
Compound (SMILES): Cc1ccc(C2C([N+](=O)[O-])C(Cc3c[nH]cn3)NC23c2ccccc2-c2nc4ccccc4nc23)cc1
InChIKey: OXXZYCGXYYQBCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.55, ALogP 4.53, HBA 6, HBD 2, PSA 109.63, QED 0.28
Compound (SMILES): OC1c2ccccc2C(O)c2c1nnn2-c1cc(F)c(-c2ccccc2F)c(F)c1
InChIKey: YQBDIPLMHJBTGF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 409.37, ALogP 3.83, HBA 5, HBD 2, PSA 71.17, QED 0.53
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: JQMSZPCTVKXWBJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.81, ALogP 4.13, HBA 5, HBD 1, PSA 65.38, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2cc(Cl)cc(Cl)c2)n1
InChIKey: SXKHKYALQKYVDY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 460.36, ALogP 5.06, HBA 5, HBD 1, PSA 65.38, QED 0.58
Compound (SMILES): Cn1c(-c2nc(-c3ccccc3)c[nH]2)cc2sccc21
InChIKey: YEWDLAALVIONQQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 279.37, ALogP 4.3, HBA 3, HBD 1, PSA 33.61, QED 0.58
Compound (SMILES): CCC(NC(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)c1ccc(F)cc1
InChIKey: VJYXYOVHCOPMGX-WUXMJOGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 393.46, ALogP 4.61, HBA 4, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(F)c3)C2=O)cc1
InChIKey: LRHMMUWUZQLQGV-DHDCSXOGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.43, ALogP 3.93, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CCC(F)(F)C4)cc(C)nn23)cc1OC
InChIKey: JVIGPXPJDNAOQG-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.42, ALogP 3.88, HBA 6, HBD 0, PSA 51.89, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C3[C@@](O)(CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](N(CC1CC1)C(=O)c1ccccc1)C2
InChIKey: CZIITUNPHBSGAZ-VJFXOTSQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) assessed as inhibition of orexin A-induced intracellular Ca2+ release by cell-based assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 568.67, ALogP 4.68, HBA 6, HBD 1, PSA 92.45, QED 0.4
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)cn1
InChIKey: BCWBNSSZRLWCHD-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 543.54, ALogP 6.33, HBA 5, HBD 1, PSA 81.18, QED 0.24
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1ncccn1
InChIKey: BXWHXFHQINXRIH-CQSZACIVSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 337.36, ALogP 2.61, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cn1cc(-c2ccn3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)cnc3c2)cn1
InChIKey: RYPHRIMKBWOBND-HHHXNRCGSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.54, ALogP 4.36, HBA 7, HBD 1, PSA 88.01, QED 0.35
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(-c2ccc(Br)cc2)nn1
InChIKey: AYJUTBXOBNOYQK-LSJRJXGESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 3341.8 nM (pChEMBL 5.480000019073486)
Descriptors: MW 584.6, ALogP 7.28, HBA 6, HBD 0, PSA 66.24, QED 0.33
Compound (SMILES): Cc1cnc(Nc2ccc(C(N)=O)cc2)nc1N(C)C1CCCCC1
InChIKey: MHTFQIBQBHDDQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 339.44, ALogP 3.4, HBA 5, HBD 2, PSA 84.14, QED 0.87
Compound (SMILES): CCn1c(-c2cccs2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: WQBMRQRHAISHHK-BMRADRMJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 9625 nM (pChEMBL 5.019999980926514)
Descriptors: MW 365.51, ALogP 3.18, HBA 6, HBD 1, PSA 77.45, QED 0.77
Compound (SMILES): COc1cccc(-c2nccc3c(OC(C)C)cc(N4CCOCC4)nc23)n1
InChIKey: DYOAHPHJHZJBPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 380.45, ALogP 3.32, HBA 7, HBD 0, PSA 69.6, QED 0.67
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3F)cc(NCCCCCCCN)nc12
InChIKey: LKMQQJWCSQJWGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.56, ALogP 4.93, HBA 6, HBD 3, PSA 80.27, QED 0.37
Compound (SMILES): Fc1ccccc1-n1cc(CSc2nnc(Cn3c(C(F)(F)F)nc4ccccc43)o2)nn1
InChIKey: CTAPOYMHVAYIOZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.43, ALogP 4.5, HBA 9, HBD 0, PSA 87.45, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CNC1=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2
InChIKey: OZLAXYFQEIVNFJ-GKGSAVKXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in CHO-K1 cell membranes incubated for 3 hrs by top-count beta counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 3795.71
Compound (SMILES): O=C(O)CC[C@H]1N[C@H](C(=O)NCc2ccc(F)cc2)Cc2c1[nH]c1ccccc21
InChIKey: ORULLWIUUKQDDN-MOPGFXCFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.43, ALogP 3.04, HBA 3, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NCC#N)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: TXMLXPXQJHCZGV-VERGWIBFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in KNRK cells assessed as inhibition of agonist-induced intracellular calcium mobilization by fluorimetric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.57, ALogP 5, HBA 5, HBD 1, PSA 75.01, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1
InChIKey: BDDFTHXWMIKMQG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 340.38, ALogP 2.49, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): Cc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1.Cl
InChIKey: YCFGXCSZPHTCMX-QWKNWCOOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 204.27, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CCC(C)C)nn2)cc1
InChIKey: BTALPRLPHPMXKS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.47, ALogP 4.81, HBA 4, HBD 2, PSA 71.84, QED 0.66
Compound (SMILES): C[C@H]1CN(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C2CC2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCO1
InChIKey: JLDQISHOSRDNLU-PNTFMKQHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 569.65, ALogP 2.67, HBA 6, HBD 2, PSA 99.18, QED 0.43
Compound (SMILES): c1ccc(-c2cc(N3CCCC3)c3ccccc3n2)cc1
InChIKey: YTUIYBMAIYEAER-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 274.37, ALogP 4.5, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@@H]2CC=C(CCC=C(C)C)C[C@H]2c2ccccc2)cc1
InChIKey: NIGHIRRAYJJFBP-RPBOFIJWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 417.55, ALogP 6.28, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O
InChIKey: ORCCGGZDTIMIAI-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 363.26, ALogP 4.99, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)C1CC1
InChIKey: UQRDCKYYUMCOMN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.3, ALogP 3.92, HBA 2, HBD 1, PSA 45.75, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(CS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: CTVMSHYMKUDVHF-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 496.61, ALogP 4.8, HBA 6, HBD 0, PSA 86.74, QED 0.35
Compound (SMILES): CCCCCCN(CCCCCC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: VDARWUMTDFLEHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 878.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 515.76, ALogP 5.37, HBA 4, HBD 1, PSA 83.71, QED 0.27
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)N(C)C)[C@H](c2ccccc2)C1
InChIKey: GJQRSVNXOADYKT-UXHICEINSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 311.47, ALogP 4.94, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc3c(c2)[C@@H](c2cc(O)cc(O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](c2ccc(O)cc2)O3)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: INNGEQZGHHNXRT-BOUGFMFUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 810.76, ALogP 0.01, HBA 18, HBD 13, PSA 309.14, QED 0.09
Compound (SMILES): C[C@@H]1CN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1
InChIKey: JEQFZUJUYZOZAL-PJTSRXMTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 6.78 nM (pChEMBL 8.170000076293945)
Descriptors: MW 526.69, ALogP 4.8, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): COCCN(C)c1ccc(C#CC(C)(O)c2nccs2)cc1Nc1ncnc2[nH]ccc12
InChIKey: WMXMPJAJWIKPBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 448.55, ALogP 3.5, HBA 8, HBD 3, PSA 99.19, QED 0.37
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)C
InChIKey: WVKJHIVGBANALA-DMVQEWIISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 597.71, ALogP 2.94, HBA 8, HBD 4, PSA 144.45, QED 0.28
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): Cl.O=C1COc2c(cc(O)cc2C(O)CNCCCc2cc(F)cc(F)c2)N1
InChIKey: IDQPDPGZXDIPJG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 378.38, ALogP 2.26, HBA 5, HBD 4, PSA 90.82, QED 0.56
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OC(F)F)n1
InChIKey: PWVLDHBCGYUKRP-PDDLMNHVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 650.49, ALogP 6.13, HBA 8, HBD 1, PSA 86.17, QED 0.2
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: MUKLPTVTNMEOOX-IPPBACCNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 522.07, ALogP 5.16, HBA 7, HBD 2, PSA 82.75, QED 0.26
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1OC(=O)[C@@H](N)C(C)C)Oc1ccccc1
InChIKey: QDMZZSLYVRFFTC-ZWJDUMHLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 709.92, ALogP 2.79, HBA 12, HBD 3, PSA 190.27, QED 0.16
Compound (SMILES): O=c1c2ccc(OCCN3CCCCC3)cc2oc2cc(OCCN3CCCCC3)cc(O)c12
InChIKey: NZGQUNIPKNIUQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 466.58, ALogP 4.38, HBA 7, HBD 1, PSA 75.38, QED 0.49
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC[C@H]4O[C@@H]5O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H]5O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)cc3)c2n1
InChIKey: SVDDILDERHRRJR-JUWPGLLESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1313.19
Compound (SMILES): CC(=O)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1
InChIKey: YOFWUPNMZXPOHO-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 302.33, ALogP 4.61, HBA 3, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): N#CCCCn1c(Cn2c(=O)n(-c3ccc(C(=O)NC4CC4)cc3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: AYPCLAOKPJWOEY-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 525.01, ALogP 5.04, HBA 7, HBD 1, PSA 97.64, QED 0.29
Compound (SMILES): CC(C)(O)C#Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1C(=O)c2ccccc2C1=O
InChIKey: GAPBBTABFXSWPX-UODIDJSMSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4682 nM (pChEMBL 5.329999923706055)
Descriptors: MW 528.61, ALogP 3.42, HBA 5, HBD 2, PSA 115.22, QED 0.46
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CNC(C)(C)C)c1.Cl
InChIKey: ZXFNRTGUWOTYQM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 280.37, ALogP 2.17, HBA 4, HBD 2, PSA 61.8, QED 0.89
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccccc3F)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: POXUJABYWYTPHJ-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.61, ALogP 6.14, HBA 4, HBD 1, PSA 29.43, QED 0.47
Compound (SMILES): C[C@@]1(Cl)[C@H](F)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: RIUYBPDHCQLSBH-GITKWUPZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled ribonucleotide monophosphates incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 557.65, ALogP 0.28, HBA 12, HBD 6, PSA 258.64, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4ccc(C#N)cc4)nn3c2)cc(C)c1O
InChIKey: GKNZERDENXAZPI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.4, ALogP 4.33, HBA 6, HBD 2, PSA 86.24, QED 0.57
Compound (SMILES): CCS(=O)(CC)=Nc1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIKey: ZDGPXEXTNPQXKI-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.54, ALogP 3.38, HBA 7, HBD 1, PSA 96.36, QED 0.69
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)CC2)c(-c2ccc(S(=O)(=O)NC3(C)CC3)c(Cl)c2Cl)s1
InChIKey: HYOXWXUXWVRWFT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 607.56, ALogP 4.02, HBA 7, HBD 3, PSA 128.7, QED 0.42
Compound (SMILES): CCCCn1cncc1-c1cccc(OC)c1
InChIKey: OPRJJQCGQYHSNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of interaction of HIV-1 IN with LEDGF/p75 (unknown origin) preincubated with enzyme for 30 mins followed by further incubation with LEDGF/p75 for 1 hr by Alphascreen assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: CEUMAXLRGBKFQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 in human MCF7-LC3 cells assessed as rapamycin-induced autophagy
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.73, ALogP 3.61, HBA 7, HBD 2, PSA 118.86, QED 0.41
Compound (SMILES): CNC(=O)C1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: YTJUPXQOMITYNX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 306.72, ALogP 2.93, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CNC(=O)Nc1ccc(-c2cnc3c(NCC(C)C)nccn23)cc1
InChIKey: FMKGWLSVPVWFKL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 338.42, ALogP 3.22, HBA 5, HBD 3, PSA 83.35, QED 0.67
Compound (SMILES): O=C(c1ccc2c(ccn2-c2nccc(F)n2)c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIKey: XJBFVUIOJMIDSD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 491.55, ALogP 2.3, HBA 8, HBD 0, PSA 87.46, QED 0.41