lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21
InChIKey: LKTMOYWRSHXEPO-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 688.44, ALogP -1.88, HBA 20, HBD 7, PSA 315.66, QED 0.12
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCc3ccccc3)cc21
InChIKey: DSANHDBOQJZLFZ-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 461.57, ALogP 5.27, HBA 4, HBD 2, PSA 67.15, QED 0.35
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(F)c(-n3cc(-c4cnc5[nH]nc(OC)c5c4)nn3)c2F)c1
InChIKey: UHROCBRCFGCHAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 513.49, ALogP 3.3, HBA 9, HBD 2, PSA 136.91, QED 0.34
Compound (SMILES): CCC(CO)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cc(C#N)cc21
InChIKey: WCKMIQPSECSWTQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by gel filtration assay
Measurement: IC50 = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 417.92, ALogP 3.68, HBA 5, HBD 2, PSA 95.12, QED 0.64
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: JMQZZHCYNNLNPF-SJLPKXTDSA-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 489.53, ALogP 2.98, HBA 7, HBD 5, PSA 169.41, QED 0.09
Compound (SMILES): Cc1noc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)(C)C)C3c3ccccc3OCCO)cc2)n1
InChIKey: UEVCTGRYUOKZBF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.52, ALogP 3.93, HBA 8, HBD 2, PSA 125.99, QED 0.52
Compound (SMILES): Cc1ccccc1-c1cc(NC(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)c(F)c3)c2)ccc1O[C@H]1CCNC1.Cl.Cl
InChIKey: OGVKKABWERQGMM-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 569.65, ALogP 6.34, HBA 5, HBD 3, PSA 71.62, QED 0.23
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4c(F)c(F)cc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: MSNPLCILYPRIGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 484.49, ALogP 2.95, HBA 9, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): COc1ccc(Cc2cnc(OC)c3c2C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)C3)cc1
InChIKey: XFIBJZIUSNOOSS-QLXKLKPCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate measured at 30 mins interval for 120 mins during 450 mins incubation period by FRET assay
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 481.57, ALogP 4.64, HBA 6, HBD 1, PSA 69.73, QED 0.58
Compound (SMILES): N#CN1CCC(CC(=O)Nc2nc3cc(Cl)ccc3o2)C1
InChIKey: SKQUMOXBGLBYIJ-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 304.74, ALogP 2.61, HBA 5, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(Cl)cccc4OC(F)(F)F)CCC(F)(F)CC3)CC2)nn1
InChIKey: PXZBHBFKZVTKBA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 601, ALogP 3.05, HBA 8, HBD 1, PSA 109.66, QED 0.49
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1
InChIKey: VCYDVXQTBGTYDR-PPBHMWLHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.3, ALogP 3.88, HBA 5, HBD 3, PSA 86.86, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCNC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DYBMKOBRUCYWCO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 0.26, HBA 7, HBD 2, PSA 117.39, QED 0.65
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)NCSCc2c(C)noc2C)CC1
InChIKey: MGVCMFIRLKTSOR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.51, ALogP 3.32, HBA 5, HBD 1, PSA 61.61, QED 0.64
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: QABQGNKUVHFGFL-ZDUSSCGKSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CCNC3=O)cc(C)c1Cl
InChIKey: FOGQKCCMGHAYJD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 553.53, ALogP 7.29, HBA 5, HBD 1, PSA 61.08, QED 0.26
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCCNCC4)cc3)sc2n1
InChIKey: WWMXIUZILVRCER-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 409.56, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](C(=O)NCC4CCC4)CC[C@@]3(C)CC[C@H]21
InChIKey: SYJLXFGMGLFSPJ-NYLOWIMFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex H3 receptor measured after 30 mins by scintillation counter method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.75, ALogP 6.33, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(F)c3F)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: UJRDRYPRMPUAGC-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 631.62, ALogP 4.83, HBA 7, HBD 1, PSA 76.5, QED 0.28
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(Nc4ccccc4)ccc(c23)C1=O)NO
InChIKey: HNNSHRLHFRPHCC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC8 (1 to 377 residues) expressed in Baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 417.46, ALogP 4.25, HBA 5, HBD 3, PSA 98.74, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: ZPISGAMBASLHER-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene assessed as inhibition of NDP-MSH-induced cAMP accumulation up to 10 uM after 6 hrs by beta-galactosidase reporter gene assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 797.74, ALogP -0.22, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CCC(=O)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: NPQTZWCXRAEOHK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 313.4, ALogP 2.59, HBA 3, HBD 0, PSA 52.98, QED 0.86
Compound (SMILES): Cc1ccc2nc(N3CCC(NCC(C)C)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: GIXQPNRFKDSHSF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 379.51, ALogP 4.12, HBA 6, HBD 1, PSA 67.08, QED 0.72
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(C(=O)O)ccn1
InChIKey: VMESPDTZPJWNRZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha NODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 547.62, ALogP 5.16, HBA 6, HBD 1, PSA 106.94, QED 0.33
Compound (SMILES): Cc1nc(N)nc(N[C@@H](C)c2nc3cccc(NCc4ccc(C(=O)NO)cc4)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: ZMFSLMFEFNPUMJ-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.61, ALogP 3.84, HBA 11, HBD 5, PSA 183.87, QED 0.14
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: LTMSPBMJBBAVBQ-YRNVUSSQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 314.32, ALogP 1.99, HBA 4, HBD 3, PSA 91.57, QED 0.59
Compound (SMILES): Nc1cccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)c1
InChIKey: QUTYHTJNCOKGDX-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS1 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 136000 nM (pChEMBL 3.869999885559082)
Descriptors: MW 280.29, ALogP 2.21, HBA 5, HBD 2, PSA 94.03, QED 0.72
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(OCCN)cc2)NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)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)cc1OC
InChIKey: BPKWOVCZHOGUCK-VIVMWVJDSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1685.93
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NN2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIKey: GHFLBIVDLZLKRF-IERUDJENSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 4.34, HBA 3, HBD 3, PSA 60.16, QED 0.38
Compound (SMILES): CC1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIKey: BFQZNHFZFFEVSK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]-mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 316.45, ALogP 2.82, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1noc(C2CCC(=O)N2c2nc(N[C@@H](C)c3nc(-c4ccc(Cl)cc4)no3)ncc2F)n1
InChIKey: GEZQPYIXXTZSIN-MYHCZTBNSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) catalytic activity using alpha-KG as substrate assessed as decrease in D-2-HG production after 45 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 484.88, ALogP 4.05, HBA 10, HBD 1, PSA 135.96, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: BZOHNBPENFNYSI-ONEGZZNKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin substrate incubated for 10 mins in presence of NADPH
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): CC(C)C(=O)c1c(Nc2ccc(F)c(F)c2F)[nH]c2c(F)cc(F)cc2c1=O
InChIKey: DMIXYWAIQQRKNT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.32, ALogP 4.81, HBA 3, HBD 2, PSA 61.96, QED 0.38
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccc(Cl)s3)nc3[nH]cnc23)ccc1O
InChIKey: YFYHPWYFTLJMAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 425.9, ALogP 3.84, HBA 7, HBD 3, PSA 95.95, QED 0.42
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: RFVVHQHJZNISOO-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.92, ALogP 2.37, HBA 6, HBD 1, PSA 87.12, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)c(N5CCOCC5)c4)c3)[nH]n2)cc1
InChIKey: JEKPBRRCLQRVQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 506.53, ALogP 6.16, HBA 4, HBD 2, PSA 70.25, QED 0.34
Compound (SMILES): COCCn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIKey: KHVOHWHZSMDUNA-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.39, ALogP 1.62, HBA 6, HBD 1, PSA 83.18, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c(=O)n1
InChIKey: UGKJGXXNOYNSQL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) using 1 mM glutamine as substrate preincubated for 10 mins by resorufin dye based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 502.6, ALogP 3.48, HBA 8, HBD 2, PSA 118.87, QED 0.3
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: OKSVHXNYIFGJAB-CYBMUJFWSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.4, ALogP 4.23, HBA 6, HBD 1, PSA 94.47, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(N(Cc2ccc(C(F)(F)F)cc2)n2cnnc2)cc1Br
InChIKey: VTKWHLTVQFICHN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 43.55 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.2, ALogP 4.44, HBA 6, HBD 0, PSA 77.09, QED 0.43
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: GBSRPZSUVZTJTJ-DZISDYSRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1165.33
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(COCC(CO)(CO)CO)ccn4)C3)cc2OC)cc1
InChIKey: JHTYCUBQAVGVTP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 550.65, ALogP 2.95, HBA 8, HBD 3, PSA 121.58, QED 0.28
Compound (SMILES): Cc1nn(C)cc1-c1ccc2nc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)n2c1
InChIKey: HTVXMORNGLJXTB-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.39, ALogP 1.47, HBA 7, HBD 1, PSA 91.25, QED 0.71
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(C)C#N)cc21
InChIKey: ZVAUZDNOLYJEGD-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 438.53, ALogP 4.23, HBA 5, HBD 2, PSA 90.94, QED 0.45
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)c2C)cc(OC)c1C(N)=O
InChIKey: XCQPASNBVLQPAI-HDICACEKSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.61, ALogP 4.37, HBA 6, HBD 1, PSA 80.92, QED 0.57
Compound (SMILES): FC(F)(F)Cc1cc2c(N3CCC(N[C@H]4C[C@@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: VURGVRRUQDUOHY-MJGOQNOKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) by Promega MAO-Glo assay
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 432.51, ALogP 4.91, HBA 5, HBD 1, PSA 41.05, QED 0.62
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: MZSJQKKCFOSWBW-VJIACCKLSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 396.57, ALogP 4.47, HBA 3, HBD 3, PSA 109.49, QED 0.22
Compound (SMILES): CCOc1ccccc1S(=O)(=O)N(C)c1ccc2c3c(cccc13)C(=O)N2C
InChIKey: SPKRBRINULYDOF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 396.47, ALogP 3.65, HBA 4, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccc(Br)cc1
InChIKey: HHVNBOHWALFNHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.14, ALogP 3.93, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: OWCHNBFFLPYCAL-IINJVQNMSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.52, ALogP 4.24, HBA 5, HBD 1, PSA 48.95, QED 0.5
Compound (SMILES): Cc1cc(=O)n2c(C(=O)N/N=C/c3ccccn3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: KUTWDQLGQNNPCA-SSDVNMTOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 536.9 nM (pChEMBL 6.269999980926514)
Descriptors: MW 452.46, ALogP -0.01, HBA 10, HBD 2, PSA 166.7, QED 0.32
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(Cl)c(F)c2)CC1
InChIKey: FEJPEWXUTQZTFU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.81, ALogP 2.2, HBA 5, HBD 2, PSA 98.65, QED 0.62
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cccnc2)[nH]c2ccccc12
InChIKey: DHKGECVFJNULQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 4.64, HBA 3, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 124.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CNMCDZGHOKLFIR-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 2883.5
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: HKRSHMAWYYZOFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 250.19, ALogP 0.14, HBA 5, HBD 2, PSA 92.16, QED 0.59
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)Nc3ccc4ncsc4c3)n(-c3ccccc3)n2)cc1C
InChIKey: UHBHMCUEAHAUJJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 541.7, ALogP 6.38, HBA 7, HBD 2, PSA 88.91, QED 0.24
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1cccc(O)c1
InChIKey: GUNJMEYLTHSIQB-UKTHLTGXSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 379.46, ALogP 4.57, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(O)c3)sc2n1
InChIKey: JIVMCZUTIBCDKR-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.53, ALogP 2.27, HBA 7, HBD 4, PSA 103.51, QED 0.51
Compound (SMILES): Oc1ccc(-n2c(-c3ccc(F)cc3)nc3ccccc32)cc1
InChIKey: ITXLWXBDFHQPAS-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.32, ALogP 4.54, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)Oc2ccc(-c3cncn3C3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)cc2)c1
InChIKey: KBKTTYAXOXBRJA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 587.7, ALogP 4.22, HBA 8, HBD 1, PSA 113.84, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=C(SCC(=O)O)C(=O)c3ccccc32)cc1
InChIKey: BXWWOKYIKNEEHJ-PTGBLXJZSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human PIN1 prolyl isomerase activity measured after 180 mins
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.55, ALogP 4.06, HBA 5, HBD 1, PSA 100.87, QED 0.75
Compound (SMILES): Clc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZCUFEVHIUABIOG-KGENOOAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 312.84, ALogP 4.42, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: YSJCFXZRFFIJTM-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.52, ALogP 1.82, HBA 6, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nccc(N3CCOCC3)n2)cc1
InChIKey: DFVJNMHBLGTGAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 2.12, HBA 5, HBD 2, PSA 79.38, QED 0.9
Compound (SMILES): COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCNC(=O)CCCCCn4cc(C(=O)c5cccc6ccccc56)c5ccccc54)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: RBSMMLLQHYGYIU-GPGFJTOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin-2 from DOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 797.95, ALogP 5.68, HBA 10, HBD 3, PSA 143.72, QED 0.07
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(OC(F)(F)F)ccc3c2)CC1
InChIKey: UCEBNYUCVVYYQH-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.41, ALogP 4.19, HBA 4, HBD 2, PSA 71.45, QED 0.81
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc4c(c3)CNCC4)sc2n1
InChIKey: IAYAMHQBLOBQMF-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 366.49, ALogP 2.81, HBA 5, HBD 3, PSA 80.04, QED 0.66
Compound (SMILES): c1ccc(CCN2CCC(Nc3nc(N4CCN(c5ccccc5)CC4)nc4ccccc34)CC2)cc1
InChIKey: QPXRSKXWEOTASN-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of recombinant human DNMT3a C-terminal catalytic domain (623 to 908 residues) using 5'-biotinylated/3'-FAM-oligonucleotide as substrate measured after 1 hr in presence of Adomet by fluorescence assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 492.67, ALogP 5.08, HBA 6, HBD 1, PSA 47.53, QED 0.39
Compound (SMILES): Cc1nnc2n1-c1sc(C3CC3)c(Cc3ccccc3)c1COC2
InChIKey: VZRVKVWKONAQFQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 337.45, ALogP 4.14, HBA 5, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cc(C=O)n(C)n3)c3c(N)ncnc32)CC1
InChIKey: AHXKAJKERAJWSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 914.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 394.44, ALogP 1.05, HBA 9, HBD 1, PSA 124.82, QED 0.51
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCC)C(=O)O
InChIKey: RQKPLVZSYMJXRA-MLUDITRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 395.63, ALogP 6.78, HBA 2, HBD 2, PSA 66.4, QED 0.18
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1ncc[nH]1
InChIKey: TUFACGKVZLPVIL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system after 1 hr by kinase tracer 199 based TR-FRET assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 473.92, ALogP 4.99, HBA 8, HBD 2, PSA 102.02, QED 0.21
Compound (SMILES): O=C(CCO)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BXGSQUNMZMHPKS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from LAL/HA/BR guinea pig brain sigma1 receptor incubated for 90 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.11, HBA 3, HBD 1, PSA 43.78, QED 0.83
Compound (SMILES): CN(CCN(C)C(=O)n1cc(C#N)cn1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: FYRWHCSTIKRWSR-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 403.49, ALogP 3.37, HBA 6, HBD 0, PSA 74.39, QED 0.58
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(-n5ncccc5=O)cc4)cc3)[C@H]2C1
InChIKey: GNIRITULTPTAQW-KNQAVFIVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4R expressed in HEK293 cells incubated for 20 mins by [35S]GTPgammaS binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 3.04, HBA 5, HBD 0, PSA 41.37, QED 0.71
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(-c3cc(F)ccc3O)ccnc2c1O
InChIKey: HLISXOVPVKOKNV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by luciferase based TOPFlash reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.43, ALogP 3.11, HBA 6, HBD 3, PSA 94.92, QED 0.56
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(F)c(C#N)c3)c(=O)c3ccccc23)cn1
InChIKey: SKTLEYPXUZXYRP-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS assessed as reduction in F-actin bundling preincubated for 30 mins followed by F-actin addition and measured after 45 mins by Coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 401.4, ALogP 3.05, HBA 6, HBD 1, PSA 92.71, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZNKLNWPBGRZLGW-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 368.4, ALogP -0.17, HBA 8, HBD 1, PSA 104.42, QED 0.69
Compound (SMILES): O=C1/C(=C/c2cc(CC(F)(F)F)c(O)cc2Br)Sc2ncccc21
InChIKey: QJJDEJGZZHQNKJ-ACAGNQJTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.22, ALogP 4.98, HBA 4, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIKey: KKGPFVGVXPSBLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 359.41, ALogP 1.97, HBA 5, HBD 1, PSA 102.06, QED 0.9
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIKey: PKFBPTMGMIMRAN-QGZVFWFLSA-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 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 469.56, ALogP 3.3, HBA 7, HBD 1, PSA 107.36, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2cccc(N3CCNCC3)c2C1
InChIKey: PMKAIUNAWGFBKO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.45, ALogP 1.8, HBA 4, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): Cc1cc(=O)c(O)cn1C1CCCCC1
InChIKey: IJRKOFSYRKTGSG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 207.27, ALogP 2.37, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)O
InChIKey: MBDKGXAMSZIDKF-ZBTAVZRMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 369.55, ALogP 4.59, HBA 3, HBD 3, PSA 86.63, QED 0.24
Compound (SMILES): CN(Cc1ccc(N2CCCC2)cc1)C(=O)C=C1CCN(C#N)C1
InChIKey: PKDVVBWNBMWWKW-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 324.43, ALogP 2.36, HBA 4, HBD 0, PSA 50.58, QED 0.63
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: CSFWIRRKNFTOOA-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 487.02, ALogP 4.67, HBA 4, HBD 2, PSA 60.6, QED 0.46
Compound (SMILES): CC(C)(O)c1cnc(N)c2nc(-c3ccnc(F)c3)ccc12
InChIKey: XVUSMHCLFMFBQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human 6His-TEV-SHM-MAP4K4(2 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.32, ALogP 2.64, HBA 5, HBD 2, PSA 84.92, QED 0.71