lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: PSQBMBOKYBJOLZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.39, ALogP 3.55, HBA 4, HBD 1, PSA 68.17, QED 0.74
Compound (SMILES): CN1CCc2cc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc2C1=O
InChIKey: OOQGEGXGUWLOPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 463.56, ALogP 2.8, HBA 6, HBD 1, PSA 109.49, QED 0.62
Compound (SMILES): Cc1c(C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YTUNHSLBFBOKKJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.53, ALogP 1.99, HBA 8, HBD 1, PSA 117.83, QED 0.62
Compound (SMILES): Cc1nc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2cc(Cl)c3oc(=O)[nH]c3c2)cc1
InChIKey: SPPIXACXJIPPBY-PLIGCNLOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a preincubated for 15 mins followed by Boc-Glu (OBzl) -Ala-Arg-AMC and measured after 30 mins by fluorescence method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 647.18, ALogP 4.71, HBA 7, HBD 5, PSA 172.21, QED 0.17
Compound (SMILES): Cc1c(C(=O)N2CC3COCC(C3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: USWKOUWDSNGUHX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.43, ALogP 0.86, HBA 6, HBD 1, PSA 93.11, QED 0.85
Compound (SMILES): COc1cc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc(OC)c1OC
InChIKey: ANMDUUXPKPBIQC-SCEBWWASSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 5495 nM (pChEMBL 5.260000228881836)
Descriptors: MW 475.46, ALogP -0.51, HBA 14, HBD 5, PSA 191.62, QED 0.21
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(C)(C)C#N)cc21
InChIKey: AXPRORADGAMMJF-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.56, ALogP 4.62, HBA 5, HBD 2, PSA 90.94, QED 0.43
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(Cl)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SGFJDXOROBCVGW-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 489.02, ALogP 2.33, HBA 7, HBD 3, PSA 124.16, QED 0.47
Compound (SMILES): Cc1nnc2c3ccccc3c(N[C@@H](C)[C@H](c3ccccc3)N(C)C)nn12
InChIKey: MSFPLTWUFWOKBX-IFXJQAMLSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human PCAF bromodomain by isothermal titration calorimetry
Measurement: Kd = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 360.47, ALogP 3.69, HBA 6, HBD 1, PSA 58.35, QED 0.59
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2)S1
InChIKey: GBIPKCKGILNKEW-ZDLGFXPLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 392.44, ALogP 3.23, HBA 7, HBD 1, PSA 86.11, QED 0.65
Compound (SMILES): COc1ccc(Cl)c(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1F
InChIKey: SUHGLLSPECQCGH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.83, ALogP 1.65, HBA 8, HBD 0, PSA 74.29, QED 0.66
Compound (SMILES): COc1ccccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1
InChIKey: JMFVWVDXTAZECR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 261.23, ALogP 1.45, HBA 4, HBD 3, PSA 99.62, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: GZCKMNDVVNIYSK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.6, ALogP 7.02, HBA 4, HBD 2, PSA 76.26, QED 0.24
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: OVBCXRKZMKYQAC-MYXIDGKQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1723.06
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIKey: IUDBVIYRVHSGCE-TZYSRNFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 μM filtered. Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 μM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub-Rh110 Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 3 μL of 2× enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 μL of 2×Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 μL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 461.6, ALogP 2.93, HBA 8, HBD 3, PSA 119.96, QED 0.53
Compound (SMILES): O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@@H](c3ccccc3)O2)cc1
InChIKey: IWZSLCAIFMJGGT-OEMFJLHTSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant in human bronchial epithelial cells incubated for 18 to 24 hrs by TECC-based conductance assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 521.52, ALogP 5.52, HBA 5, HBD 2, PSA 94.09, QED 0.44
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C(=O)NCCCN
InChIKey: KUPICWMHHWUGOL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 484.65, ALogP 1.37, HBA 9, HBD 3, PSA 111.88, QED 0.48
Compound (SMILES): CCNC(=S)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.Cl
InChIKey: XQRKPDCGMBDONR-NRQLCLFFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 578.78, ALogP 2.37, HBA 5, HBD 5, PSA 128.59, QED 0.27
Compound (SMILES): CC(=O)OCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: GRWPFHWDFNZJSU-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 535.02, ALogP 3.51, HBA 8, HBD 1, PSA 120.77, QED 0.33
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4ccccc4)co3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GBILVPWJPHQTMO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.51, ALogP 3.19, HBA 8, HBD 1, PSA 114.32, QED 0.43
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: LJUSMSPTDKGAFT-LMNHVJTASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 445.65, ALogP 5.73, HBA 3, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)C
InChIKey: OQKYXCHAWIMGIG-YFNKSVMNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 761.78, ALogP 2.74, HBA 11, HBD 7, PSA 280.21, QED 0.04
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCn5ccnc5C4)cc3)sc2n1
InChIKey: NQVBDYGRJBRCDY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.55, ALogP 3.38, HBA 7, HBD 2, PSA 89.07, QED 0.5
Compound (SMILES): Cc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1
InChIKey: WZYSLGBCMSEWCH-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 451.89, ALogP 4.13, HBA 7, HBD 2, PSA 92.93, QED 0.46
Compound (SMILES): CCOc1ccc2c(-c3ccc(OC)nc3)c(CO)n(Cc3ccccc3Cl)c2c1
InChIKey: FGKJAFNLSUMPLE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 422.91, ALogP 5.3, HBA 5, HBD 1, PSA 56.51, QED 0.44
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2Cl)O1
InChIKey: IAYVUQJOKDFLAL-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 374.83, ALogP 4.66, HBA 3, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: WRXRCDCZKADEPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused RORgammat LBD (267 to 516 residues) (unknown origin) expressed in human Jurkat cells measured after 18 hrs by native IL17 promoter driven steady-glo luciferase assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 484.43, ALogP 6.04, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccn2)CC1
InChIKey: ZZKFQWISNWOXAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OHDPAT from recombinant human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 450.61, ALogP 4.13, HBA 5, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): Cc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c2cc1N
InChIKey: VDWMOYTZOGDQNL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.55, ALogP 2.15, HBA 7, HBD 4, PSA 109.3, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1ccccc1F)N=C2c1ccccc1
InChIKey: QYPKAMIHWGABOJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human U937 cells using [3H]cAMP as substrate incubated for 30 mins
Measurement: IC50 = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 458.53, ALogP 5.56, HBA 4, HBD 1, PSA 59.92, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)cc1
InChIKey: BVRLDWAVDIENKW-QPJJXVBHSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 532.61, ALogP 5.07, HBA 7, HBD 4, PSA 127.93, QED 0.2
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: SBGDHJQZWJCENG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.47, ALogP 3.9, HBA 4, HBD 1, PSA 58.36, QED 0.72
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: FYXUGQDHTWRPDY-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.46, ALogP 2.34, HBA 8, HBD 3, PSA 123.06, QED 0.53
Compound (SMILES): O=C1C[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)N1
InChIKey: VGWMOPMHWLVOME-QSXRPSNWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of recombinant mouse HDAC6 expressed in HEK293 cells using [3H]acetyl histone as substrate measured after 15 mins by liquid scintillation counting method
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 616.76, ALogP 2.63, HBA 6, HBD 3, PSA 137.21, QED 0.26
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)c(OC)c2)c1
InChIKey: QFXDBQXBDJDYBS-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.52, ALogP 3.35, HBA 5, HBD 3, PSA 107.97, QED 0.14
Compound (SMILES): Fc1cccc2c1C(Cc1ccccc1)n1cncc1-2
InChIKey: ORJDGABBLTZZGN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta measured after 1 hr microplate reader analysis
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.3, ALogP 3.83, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CC(C)(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: VJFDDNKVWALCBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 333.32, ALogP 3.84, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(F)c1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: QMNBPCZESXAZNB-QJPTWQEYSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.48, ALogP 0.57, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)c3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KTEFKNQNVXYIRI-GXPAHXHVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 779.92, ALogP 1.41, HBA 9, HBD 7, PSA 218.92, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: DDDBXZXECGEQRK-SVBPBHIXSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 610.74, ALogP 4.64, HBA 7, HBD 4, PSA 150.5, QED 0.09
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3ccn(CC(C)O)n3)cc21
InChIKey: BKVROYAMAUZHMY-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 495.58, ALogP 4.17, HBA 7, HBD 3, PSA 105.2, QED 0.3
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NCC3CNCC(F)(F)C3)n2)cn1
InChIKey: MDZNNHJKFFMBHO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.45, ALogP 2.81, HBA 7, HBD 2, PSA 78.86, QED 0.68
Compound (SMILES): CCC(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: QPLKHMPYCPGQSZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.45, ALogP 1.92, HBA 7, HBD 1, PSA 112.08, QED 0.73
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OC)c(OC)cc34)c(F)c1)c(C)n2C
InChIKey: IKENQUDOTQBCJH-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding affinity to human TRKB
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 542.57, ALogP 5.55, HBA 8, HBD 1, PSA 104.57, QED 0.29
Compound (SMILES): N#CCOc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: ORMRBCOMTYTVTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 371.4, ALogP 2.58, HBA 6, HBD 2, PSA 113.92, QED 0.73
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C=C1CCN(C#N)C1
InChIKey: GBFRGVDNEZJFHK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 324.21, ALogP 3.06, HBA 3, HBD 0, PSA 47.34, QED 0.63
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H]1CCOC1=O
InChIKey: YSPKAYPVJABRGS-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity against LuxR mediated quorum sensing system in Vibrio fischeri ES114 expressing luxI assessed as decrease in luminescence intensity incubated for 4 to 8 hrs by bioluminescence analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 253.69, ALogP 1.31, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCOc1ccc3c(C)c(-c4ccccc4)c(=O)oc3c1)CC2
InChIKey: STGJFKMXOJBUDO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 513.63, ALogP 6.39, HBA 6, HBD 0, PSA 61.14, QED 0.18
Compound (SMILES): COc1ccc(CNCc2ccc(/C=C/C(=O)NO)cc2)c(OC)c1
InChIKey: UPOKDTWBNRJHSL-JXMROGBWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 342.4, ALogP 2.51, HBA 5, HBD 3, PSA 79.82, QED 0.39
Compound (SMILES): CN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(C)c3c2)CCC1=O
InChIKey: PYJVKKCSZPEEPQ-QFIPXVFZSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.56, ALogP 3.21, HBA 5, HBD 2, PSA 87.46, QED 0.47
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1F)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIKey: MDGRDHYUUGPVDM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 501.36, ALogP 3.66, HBA 5, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: ZZMNCLDQLYQYKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 294.36, ALogP 1.88, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): COc1ccc2[nH]cc(C3CC(=O)N(CCCCN4CCC(c5c[nH]c6ccc(F)cc56)CC4)C3=O)c2c1
InChIKey: IARZWCZJCCXZPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 516.62, ALogP 5.3, HBA 4, HBD 2, PSA 81.43, QED 0.25
Compound (SMILES): O=C1Nc2ccc(F)cc2S(=O)(=O)N1
InChIKey: ITUAGWGFDMMEMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 533.6 nM (pChEMBL 6.269999980926514)
Descriptors: MW 216.19, ALogP 0.65, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=c1[nH]c2c(nc1Cc1ccccc1)CCNCC2
InChIKey: NLVDADQMHYEPPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 255.32, ALogP 1.05, HBA 3, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): Cc1c(C(=O)N2CC2c2ccccc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: KOZHHMDUZBPCQK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.41, ALogP 1.95, HBA 5, HBD 1, PSA 83.65, QED 0.72
Compound (SMILES): CCCCCn1c(=O)sc2cc(C(OC)C34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: LQUPDSZZPSGSPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.6, ALogP 6.16, HBA 4, HBD 0, PSA 31.23, QED 0.52
Compound (SMILES): Cc1c(-c2ccc(N3CCNCC3)cc2)cncc1-c1ccc(C(N)=O)c(F)c1
InChIKey: SLVUSGRZIHABCV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.46, ALogP 3.37, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(NC(C)=O)c(C)c1
InChIKey: ABEBCBVFJORWKL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as reduction in E2-induced ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 353.51, ALogP 5.85, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): CCOc1cc(C(=O)O)c(O)c(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(O)C=O)o2)c1
InChIKey: YBBGCVJEZYUPJH-NFBKMPQASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.6, ALogP 3.43, HBA 8, HBD 5, PSA 178.64, QED 0.08
Compound (SMILES): COC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: NKAOYJNONMEOCU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.51, ALogP 2.53, HBA 6, HBD 1, PSA 93.11, QED 0.68
Compound (SMILES): COc1ccc(C2CN(C(=O)CC3CCN(C#N)C3)C2)cc1
InChIKey: ORKDWGOHENYQPI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 299.37, ALogP 1.81, HBA 4, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: VNPDINLPSRFSFN-OMUDAWCKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]R-PIA from recombinant mouse A1AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 497.56, ALogP 2.51, HBA 9, HBD 4, PSA 125.55, QED 0.3
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)O)[C@@H](C)CC)cc1
InChIKey: DKENMTBREXVSED-ZHAIKXSGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 966.15, ALogP -1.05, HBA 12, HBD 12, PSA 344.05, QED 0.02
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCCC(F)(F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VUFSVAAJRYUWOG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.42, ALogP 1.07, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): OCC1CCCN(Cc2ccccc2)C1
InChIKey: GEXYNZFTVPXBBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.3, ALogP 1.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): COc1ccc2cc(C(=O)CCN3CCCCC3)c(=O)oc2c1.Cl
InChIKey: AZMVZRQBKAHIGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by horse-radish peroxidase-coupled amplex red reagent-based fluorescence spectrophotometric method
Measurement: IC50 = 20120 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.37, ALogP 2.86, HBA 5, HBD 0, PSA 59.75, QED 0.63
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)N(C)C(C)(C)C)CC2)n1
InChIKey: MBRQXVVRMDOUAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 325.46, ALogP 3.61, HBA 2, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccccc3F)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: KUTXVVCAKYPQFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 39340 nM (pChEMBL 4.409999847412109)
Descriptors: MW 423.49, ALogP 2.5, HBA 6, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cc1F
InChIKey: FWPWZSSWINQBHB-UHFFFAOYSA-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 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 639.67, ALogP 3.03, HBA 10, HBD 2, PSA 146.46, QED 0.27
Compound (SMILES): COc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: CJPZKCWNOSJROB-WAUSKZQCSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 378.34, ALogP -1.77, HBA 11, HBD 3, PSA 177.7, QED 0.54
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(F)cc(-c2cnc3cnccn23)c1
InChIKey: TWNCKQAEKATYMQ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 504.49, ALogP 7.04, HBA 4, HBD 1, PSA 59.29, QED 0.26
Compound (SMILES): O=c1c2ccccc2nnn1Cc1cc[n+](Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: IPAFJSSJLYZZPQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 374.38, ALogP 2.08, HBA 6, HBD 0, PSA 94.8, QED 0.3
Compound (SMILES): CC(C)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: MSEVOHMOXDMQLZ-QFKAHRFRSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1061.73
Compound (SMILES): CCc1nc(NC(C)=O)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12
InChIKey: FHSXVGDJUGQOBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 3.8, HBA 6, HBD 2, PSA 106.08, QED 0.48
Compound (SMILES): C/C=C/C(=O)Nc1ccc(CNc2cc(Nc3cnn(C)c3)ncn2)cc1
InChIKey: MGQLDICELQMPIY-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.43, ALogP 3.08, HBA 7, HBD 3, PSA 96.76, QED 0.56
Compound (SMILES): CCN(Cc1ccc(NC(C)=O)cc1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: VYESHCDKCLVLGW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 4.8, HBA 3, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)OC(C)(C)C
InChIKey: NRWHULSGCUUXPI-DNQXCXABSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 653.67, ALogP 4.25, HBA 9, HBD 4, PSA 193.94, QED 0.05
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(C4CCNCC4)c(Cl)c3)sc2n1
InChIKey: SEELYWGRQNUGEC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.99, ALogP 4.28, HBA 5, HBD 3, PSA 80.04, QED 0.57
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2s1)C(=O)O
InChIKey: FWHILFHPRINYBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused PPARgamma LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 520.74, ALogP 6.91, HBA 6, HBD 2, PSA 96.36, QED 0.21
Compound (SMILES): COc1ccc(-c2noc(CCO)c2-c2ccc(OC)cc2)cc1
InChIKey: IHJUPVGPRVDYAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 325.36, ALogP 3.56, HBA 5, HBD 1, PSA 64.72, QED 0.75
Compound (SMILES): Cl.NOC(c1ccccc1)c1cc(C(F)(F)F)ccc1F
InChIKey: MJNFMINHXUSSMI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 285.24, ALogP 3.82, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O)cc1
InChIKey: AMSIPNAIOBBWAD-XSFVSMFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.29, ALogP 1.49, HBA 6, HBD 4, PSA 142.08, QED 0.3
Compound (SMILES): Cc1c(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cnn1C
InChIKey: QWVIXWBIZXRKRL-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 409.52, ALogP 2.32, HBA 7, HBD 3, PSA 100.52, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(-n3ccnc3)cc2)cc1
InChIKey: NTTAABZMCNCTIG-RGVLZGJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 369.41, ALogP 1.28, HBA 6, HBD 2, PSA 119.44, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(Cl)c2)cc1
InChIKey: VTHHNXQVCOMVAW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM efflux pre-incubated for 30 mins before calcein AM addition and measured for 60 mins by microplate reader analysis relative to control
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 416.91, ALogP 5.62, HBA 2, HBD 1, PSA 45.33, QED 0.47
Compound (SMILES): CC(C)CS(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: SENOTLIGBLGKGP-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged BMP2K kinase domain (38 to 345 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.52, ALogP 3.98, HBA 4, HBD 3, PSA 103.95, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(SCc1cccnn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: KJJMYUKNTQNTBJ-AFCLKFOHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.48, ALogP -0.69, HBA 13, HBD 3, PSA 194.25, QED 0.37
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2cc(Cl)cnc2OC)c(Cl)c1
InChIKey: XGHTXKCYYYQBKG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 498.34, ALogP 3.95, HBA 8, HBD 1, PSA 116.71, QED 0.52
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIKey: HCQPBJDAJVESML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D2L receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 444.6, ALogP 4.62, HBA 5, HBD 1, PSA 59.37, QED 0.52
Compound (SMILES): CN1CCC(c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)CC1
InChIKey: VCWBXUVWZOTQHS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.21, HBA 5, HBD 1, PSA 71.41, QED 0.89
Compound (SMILES): C(=N/Nc1nnc(-c2ccncc2)o1)\c1ccccc1
InChIKey: GEGCOWWPAASWFP-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 265.28, ALogP 2.58, HBA 6, HBD 1, PSA 76.2, QED 0.58