lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1c2ccsc2CCN1C(=O)Nc1c(Cl)cccc1Cl
InChIKey: ROIOPSYYWSWHLP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of D1R (unknown origin) by HTS assay
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 341.26, ALogP 5.21, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: AYBWPKHFZCYVCB-CZCDGXLASA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1585.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCCc1ccccc1
InChIKey: SPZFCJGOBVFLFB-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 299.37, ALogP 1.64, HBA 3, HBD 1, PSA 73.2, QED 0.87
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(Cl)cc2)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O
InChIKey: RGANFCZPDDPSBH-IAGOWNOFSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 400.86, ALogP 4.2, HBA 5, HBD 1, PSA 79.73, QED 0.67
Compound (SMILES): Nc1ncc2ccc3ccncc3c2n1
InChIKey: OJLGRJAYJZLONT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human N-terminal GST-tagged CLK1 (129 to end residues) expressed in baculovirus infected Sf9 insect cells sing MBP as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 196.21, ALogP 1.76, HBA 4, HBD 1, PSA 64.69, QED 0.56
Compound (SMILES): CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: FAOLDJJTSITBOU-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 509.67, ALogP 5.22, HBA 6, HBD 3, PSA 93.45, QED 0.29
Compound (SMILES): O=C(c1ccc(-c2ccc(-c3ccccc3)cc2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: FPUWRQDGHJVSMN-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 556.11, ALogP 6.36, HBA 5, HBD 1, PSA 57.95, QED 0.29
Compound (SMILES): COc1cc(O)c(Cl)c(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C
InChIKey: GNAKKJPJIZPORK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length C-terminal His-tagged PARP1 expressed in Sf9 insect cells preincubated for 15 mins followed by NAD+ addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 506.94, ALogP 5.88, HBA 7, HBD 5, PSA 127.45, QED 0.23
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccc(C(=O)O)cc2)[nH]c1=O
InChIKey: KHFLEBSFNKNPKB-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.84, ALogP 3.95, HBA 5, HBD 2, PSA 106.84, QED 0.5
Compound (SMILES): CC#CCOc1nc(-c2ccnc(-c3nnn[nH]3)c2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: QPUBINGNDLKIHN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 626.7, ALogP 5.02, HBA 11, HBD 2, PSA 166.99, QED 0.2
Compound (SMILES): CCOc1ccc(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: IVLJCGYQGILKLD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 338.36, ALogP 1.85, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CC1CCN(CCCCCCOc2cccc(-c3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: DVKYHQJEXIPNCG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.53, ALogP 6.02, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: MPFZAIDTRUPTSU-JWQCQUIFSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against FPR1 (unknown origin) transfected in human HL60 cells assessed as calcium mobilization preincubated for 30 mins followed by fMLF addition and measured for 5 sec for 240 sec by fluorometry
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 469.54, ALogP 3.41, HBA 4, HBD 3, PSA 100.29, QED 0.33
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cccc(C(=O)O)c1
InChIKey: KEITZRNNIBOSMD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 19740 nM (pChEMBL 4.710000038146973)
Descriptors: MW 406.27, ALogP 6.05, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): C#CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: QRFSYYUFBJRRLL-KGLIPLIRSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Binding affinity to recombinant human N-terminal TEV cleavage site-fused-His6-tagged MTAP expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL competent cells assessed as reduction in MTA hydrolysis measured after 40 mins in presence of xanthine oxidase
Measurement: Kd = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 345.47, ALogP 1.48, HBA 6, HBD 3, PSA 91.06, QED 0.52
Compound (SMILES): N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1OC(F)(F)F
InChIKey: AGNDYSBKXMQKIB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 393.75, ALogP 4.56, HBA 4, HBD 2, PSA 77.91, QED 0.68
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2F)n2cnnc2)cc1
InChIKey: PABCASZOQLZYLY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 388.38, ALogP 1.34, HBA 8, HBD 1, PSA 127.13, QED 0.67
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)Nc3ccccc3N)c2)nc(C(F)(F)F)c1
InChIKey: UVKSUSZPPGICKY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 402.38, ALogP 4.19, HBA 5, HBD 3, PSA 103.26, QED 0.56
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](N(C)S(C)(=O)=O)C1
InChIKey: QOMDNJVIZCGTRR-IVAOSVALSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 532.63, ALogP 2.56, HBA 5, HBD 1, PSA 90.03, QED 0.58
Compound (SMILES): CSc1nc(N)nc2c1ncn2[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: PEFGMZGLUPVLAJ-INFSMZHSSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 720.51, ALogP -1.62, HBA 21, HBD 7, PSA 329.65, QED 0.07
Compound (SMILES): Cc1cc(OC2CCCCC2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: MKDGMAIPYNTPKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.44, ALogP 4.12, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCCC4)[C@H](C)C3)cnc12
InChIKey: CMQWXPKMVHCRIK-CDMIOBSGSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 487.48, ALogP 5.75, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): O=c1cc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIKey: SJCCHHKLFODASY-LJQANCHMSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.5, ALogP 3.08, HBA 7, HBD 2, PSA 81.84, QED 0.44
Compound (SMILES): N#CN1CCC(NS(=O)(=O)Nc2cccc(-c3ccccc3)c2)C1
InChIKey: LEVHNWAKTUBRIB-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 to 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 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 2, PSA 85.23, QED 0.82
Compound (SMILES): O=C(NO)[C@@H]1CCCN1Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: ADYOKYBYYYORLP-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.53, ALogP 2.39, HBA 5, HBD 2, PSA 65.04, QED 0.44
Compound (SMILES): CN(C)c1ccccc1-c1nn2cnnc2s1
InChIKey: HBSOMZABSBMDMU-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 245.31, ALogP 1.92, HBA 6, HBD 0, PSA 46.32, QED 0.69
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N[C@H]3CCCNC3)c2C)cc1F
InChIKey: GRPRTGZMLPXPGO-KRWDZBQOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.48, ALogP 3.49, HBA 6, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3c(Cl)cccc3Cl)nc2n1
InChIKey: FYYHODILHZYIIX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 19850 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.49, ALogP 5.53, HBA 8, HBD 1, PSA 61.59, QED 0.34
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2F)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: MWURIZQYAUMYMQ-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 442.52, ALogP 4.38, HBA 6, HBD 2, PSA 87.46, QED 0.59
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Br)cc1C(=O)OC)c(=O)n2C
InChIKey: MFPOWIWYYFVDCZ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 22.09 nM (pChEMBL 7.659999847412109)
Descriptors: MW 543.42, ALogP 1.44, HBA 10, HBD 1, PSA 117.38, QED 0.38
Compound (SMILES): C#Cc1cn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: NJWHFGKLLBVQAN-PPLBCVRQSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (unknown origin)/MEP50 (unknown origin) using histone H2 as substrate preincubated for 15 to 20 mins followed by S-[methyl-3H]adenosyl-L-methionine addition measured after 60 mins by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.82, ALogP 1, HBA 8, HBD 4, PSA 126.65, QED 0.48
Compound (SMILES): CC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: JKZBOPKZKLCRDR-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by [35S]-GTPgammaS binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.93, ALogP 3.03, HBA 9, HBD 3, PSA 138.18, QED 0.24
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1N1CCc2ccccc2C1=O
InChIKey: YYVJJXANTXWZMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full length human recombinant BTK expressed in baculovirus using fluoresceinated peptide substrate after 60 mins by fluorescent electrophoretic separation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.6, ALogP 5.83, HBA 3, HBD 3, PSA 99.42, QED 0.29
Compound (SMILES): Cc1c(N2CCN(Cc3cscn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: YGNZGSHFVWALCB-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 602.66, ALogP 4, HBA 9, HBD 1, PSA 89.39, QED 0.31
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIKey: BBCOOXLYUYMTLS-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 360.82, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CN(CCO)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
InChIKey: HXNLDCUNLPTGHT-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 341.22, ALogP 1.13, HBA 4, HBD 2, PSA 86.71, QED 0.76
Compound (SMILES): C[C@H]1c2cccc(-c3cn[nH]c3)c2C[C@H](CO)N1C(=O)Cc1ccc(F)cc1Cl
InChIKey: IDBPENFHXGKGJF-SUMWQHHRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1 receptor expressed in HEK293 assessed as cAMP production incubated for 60 mins by HTRF assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 413.88, ALogP 3.92, HBA 3, HBD 2, PSA 69.22, QED 0.68
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCCC(CO)C4)ncc3Cl)ccc21
InChIKey: QDLVANQUFIRAGS-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.99, ALogP 2.9, HBA 9, HBD 3, PSA 108.44, QED 0.48
Compound (SMILES): Cc1cc(Oc2nccc3ccsc23)ccc1-c1c(C)ncc2nccn12
InChIKey: KJUJMQIFFDWSBH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 372.45, ALogP 5.42, HBA 6, HBD 0, PSA 52.31, QED 0.42
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3ccccc3)CC2)CC1)c1cc(C2CC2)on1
InChIKey: SQGOVOAUUGBLLJ-AQYVVDRMSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 500.67, ALogP 3.42, HBA 6, HBD 2, PSA 104.54, QED 0.55
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3cccnc3c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIKey: BDYHVNWATVXXLE-XQNSMLJCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 471.53, ALogP 6.8, HBA 4, HBD 1, PSA 68.65, QED 0.26
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@@H]3C2)CC1
InChIKey: DZJBLUPWZUSBJP-QFWOEDSFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 521.08, ALogP 5.18, HBA 5, HBD 1, PSA 62.19, QED 0.46
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC[C@H](N(C)C)C1
InChIKey: YPLXUPYIHYHJFN-OCCSQVGLSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B catalytic domain (10 to 487 residues) (unknown origin) using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.49, ALogP 1.2, HBA 7, HBD 2, PSA 99.15, QED 0.8
Compound (SMILES): CC1CCc2cc(F)cc3c(O)c(C(=O)NCc4ccc(Cl)nc4)c(=O)n1c23
InChIKey: OZVXVEXJJNAYLW-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells harboring NFkB promoter-driven secreted alkaline phosphatase assessed as induction of NFkB after 12 hrs by spectrophotometric assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.83, ALogP 3.33, HBA 5, HBD 2, PSA 84.22, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(c2ccccc2)N2CCCC2)cc1
InChIKey: HQPKNVJWNKZNBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 242.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.38, ALogP 2.33, HBA 4, HBD 1, PSA 89.7, QED 0.82
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: AVCMWVYCMVTDAI-SHJGYGPHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 724.12, ALogP 11.6, HBA 4, HBD 2, PSA 92.7, QED 0.09
Compound (SMILES): CNC(=O)c1cnc(Nc2ccccn2)cc1Nc1ccccc1C(N)=O
InChIKey: LZPPPUZDDVMJIW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 362.39, ALogP 2.42, HBA 6, HBD 4, PSA 122.03, QED 0.53
Compound (SMILES): CCCCN(CCCC)c1ccc(/C(C)=C/C(=O)O)cc1NC(=O)N/N=C/c1ccccc1C(F)(F)F
InChIKey: OMOVJASVWKLCAY-DLCYTLQASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified recombinant human IDO1 using L-tryptophan substrate incubated fro 30 mins
Measurement: IC50 = 12350 nM (pChEMBL 4.909999847412109)
Descriptors: MW 518.58, ALogP 6.76, HBA 4, HBD 3, PSA 94.03, QED 0.16
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1
InChIKey: FTWQKYFBHCTVCR-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 554.53, ALogP 3.5, HBA 9, HBD 2, PSA 136.81, QED 0.25
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIKey: JNJMDCMRJOXGIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.4, ALogP 4.47, HBA 3, HBD 3, PSA 61.19, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c(=O)n1C
InChIKey: LMCQEUWBGXPODV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.5, ALogP 4.14, HBA 6, HBD 1, PSA 87.36, QED 0.6
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c2ccccc2N1
InChIKey: MFIFKKBIXILUQY-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 381.46, ALogP 3.19, HBA 3, HBD 2, PSA 82.27, QED 0.72
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)n2)nc(N)c1Cc1ccccc1F
InChIKey: GFKVIKZSAYZZLE-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.32, ALogP 3.45, HBA 5, HBD 2, PSA 90.71, QED 0.7
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](CO)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](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PABGXJGQEVFEJE-PZWNHFGNSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 2817.41
Compound (SMILES): COc1ccc(C[C@H](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@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: KFCDAOHGTMRBHS-CCSAZDPQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1580.75
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccc(F)c2)C3)n(C)c1=O
InChIKey: HVBUYIGVXXNFEK-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 preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 0.63, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): CC1(C)NC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O
InChIKey: BTGSGTWRNQCEQY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 290.22, ALogP 2.68, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(C)C[C@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: QWLCSEHZZUQZAV-PDRZGFNUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 641.81, ALogP 7.95, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): Cl.O=S(=O)(/C=C/c1ncccc1F)c1ccc(OCCCN2CCOCC2)cc1
InChIKey: AGAQGTBXHZGAGE-OHGISNTKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 406.48, ALogP 2.77, HBA 6, HBD 0, PSA 68.73, QED 0.63
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(OC2CCNCC2)cc1
InChIKey: GOTAYJKAEDODIW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 1.09, HBA 5, HBD 2, PSA 62.83, QED 0.85
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: QHBNCDUTOHVADT-JUNZWIATSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 682.99, ALogP 7.99, HBA 5, HBD 3, PSA 121.8, QED 0.12
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)cc(C)c1S(N)(=O)=O
InChIKey: CBKZLFQUWVHQPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 461.57, ALogP 2.86, HBA 7, HBD 4, PSA 143.1, QED 0.38
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)ncnc32)CC1
InChIKey: CQZSCSRWNNQHOV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as inhibition of CL264-induced NFkappaB activation by measuring reduction in SEAP level after overnight incubation using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 426.61, ALogP 1.92, HBA 8, HBD 0, PSA 56.56, QED 0.67
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1CC(=O)Nc1ccc(C(F)(F)F)nc1
InChIKey: QYTJDYYNWBFVMV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 484.44, ALogP 3.64, HBA 8, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): Cc1cc([N+](=O)[O-])c(O)c2c1C[C@@H](C)OC2=O
InChIKey: ZOYIQJRPPQAUGO-ZCFIWIBFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.21, ALogP 1.71, HBA 5, HBD 1, PSA 89.67, QED 0.46
Compound (SMILES): COc1ccc(N(Cc2noc(-c3ccccc3)n2)C(=O)CCCCCC(=O)NO)cc1
InChIKey: CXDJAWSOFCGCGY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate measured after 60 mins by ELISA
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 438.48, ALogP 3.73, HBA 7, HBD 2, PSA 117.79, QED 0.27
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1c(Cl)cccc1C(=O)OC)c(=O)n2C
InChIKey: BCHODXCHGNYVND-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 498.97, ALogP 1.34, HBA 10, HBD 1, PSA 117.38, QED 0.42
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc(-c2cnco2)cc1
InChIKey: KQYMPFJARIWSFG-JTWOYZFESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 544.74, ALogP 8.09, HBA 6, HBD 0, PSA 73.92, QED 0.2
Compound (SMILES): NCc1cc(Oc2cccc(C(=O)NCCN3CCOC3=O)c2)nc(C(F)(F)F)c1
InChIKey: FVQKGQNSCKJPIJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 424.38, ALogP 2.53, HBA 6, HBD 2, PSA 106.78, QED 0.71
Compound (SMILES): CNCCNC1CCN(c2cccc(-c3ccnc(C)n3)c2)CC1
InChIKey: AZRIRIBBYOWMJR-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 325.46, ALogP 2.23, HBA 5, HBD 2, PSA 53.08, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BSASWESTQXYVIM-UAFVBSIISA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human MOLT4 cells by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 604.79, ALogP 3.21, HBA 6, HBD 3, PSA 120.14, QED 0.27
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OCCN3CCOCC3)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: XWPSTAJLZNPZTP-JWQCQUIFSA-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-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 586.69, ALogP 3.06, HBA 9, HBD 3, PSA 150.65, QED 0.06
Compound (SMILES): CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)[C@@H](C)C1
InChIKey: AIMHJXGSTIXRJW-ZETCQYMHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.16, ALogP 3.04, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: ZQIGQWHCYZZREV-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 preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.29, ALogP 1.8, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): Cc1c(C(=O)Nc2ccc3ccccc3n2)sc2c(-c3ccoc3)cccc12
InChIKey: HSXPCXUDMDZPFI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human MOLT4 cell-derived PDE10A using [3H]cAMP as substrate measured after 2 hrs in presence of rolipram/milrinone by topcount method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 384.46, ALogP 6.27, HBA 4, HBD 1, PSA 55.13, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RJCHODGMSNLDGL-XJYHXZFBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP AlphaScreen assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 666.74, ALogP 0.33, HBA 7, HBD 8, PSA 232.64, QED 0.07
Compound (SMILES): CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1ccccc1OCCO
InChIKey: KXPWMTRPMPVERN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.58, ALogP 5.3, HBA 6, HBD 2, PSA 87.07, QED 0.48
Compound (SMILES): O=C(O)c1cccc(Nc2cc(O)cc3ccccc23)c1
InChIKey: WOUHSCSBSOATIU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 279.3, ALogP 3.99, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): C[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: FHOYBWZZOVUMMB-PMVMPFDFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 459.63, ALogP 3, HBA 4, HBD 4, PSA 107.53, QED 0.55
Compound (SMILES): Br.COc1ccc2cc(-c3ccc(C4(OCCCS)CN(C)CCO4)cc3)ccc2c1
InChIKey: OESNOBYZFFCREH-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.58, ALogP 4.97, HBA 5, HBD 1, PSA 30.93, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3ccsc23)c(F)c1)c1nnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIKey: AVVMJQMCWXDIFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using FAM-labeled peptide as substrate pre-incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.88, ALogP 6.13, HBA 8, HBD 1, PSA 94.82, QED 0.27
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PVOSCHGFJJXMIX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 629.69, ALogP 5.7, HBA 9, HBD 3, PSA 152.63, QED 0.09
Compound (SMILES): Cc1ccc([C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](c3cccn3S(=O)(=O)c3ccc(C)cc3)[C@@H](C)/C=C/CC(=O)N2)cc1
InChIKey: FDACNXYHBRXTTM-BEOWKGKESA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 691.85, ALogP 5.55, HBA 6, HBD 4, PSA 142.16, QED 0.17
Compound (SMILES): CCN(CC)CCCCC(C)Nc1c2ccccc2nc2c(C(=O)NCCCO/N=C/C(=O)NCCCC[C@@H]3NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C3=O)cccc12
InChIKey: OMPWADXAGIYMLF-IYMYODLVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40) (unknown origin) self aggregation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1518.92
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(Cl)ccc1C(=O)O)c(=O)n2C
InChIKey: FFXMKIMWVSSYEV-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 484.94, ALogP 1.25, HBA 9, HBD 2, PSA 128.38, QED 0.52
Compound (SMILES): C[C@H](N)C(=O)NCc1cccnc1Oc1ccc(F)cc1F
InChIKey: UJKUHMOJMZFIAO-VIFPVBQESA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 307.3, ALogP 2.12, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): O=C(CCCOc1ccc(Cl)c(Cl)c1)Nc1ncc(Cl)s1
InChIKey: LPTNDYIJQHJNTF-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.67, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(c3cccc(Cl)c3)C(=O)O2)C1
InChIKey: BYKZXVISNTYXSH-ZEQRLZLVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 434.93, ALogP 5.54, HBA 5, HBD 0, PSA 71.15, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(SC1CCCC1O)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: KAYQYQDTJTYBAY-MTNFPTKESA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 462.51, ALogP -1.75, HBA 13, HBD 5, PSA 208.93, QED 0.32
Compound (SMILES): [O-][S@@+](Cc1cscn1)[C@@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: AULDNIRJFAYHPL-JTSKRJEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.34, ALogP 4.94, HBA 3, HBD 0, PSA 35.95, QED 0.58