lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1cc(-c2cn(C(C)C)c3nnccc23)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12
InChIKey: ISNNFLRPNKQAKT-SJLPKXTDSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed as IL-12 induced p-STAT4 level incubated for 30 mins
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 434.5, ALogP 2.67, HBA 9, HBD 2, PSA 111.26, QED 0.48
Compound (SMILES): Cc1cc(C)n2nc(N)c(/N=N/c3ccc(O)cc3)c2n1
InChIKey: DKQVDTTXAYWWTK-ISLYRVAYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) incubated for 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 46330 nM (pChEMBL 4.329999923706055)
Descriptors: MW 282.31, ALogP 3.05, HBA 7, HBD 2, PSA 101.16, QED 0.71
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4CCCN)c3-c3ccc(C#N)cc3)ccc21
InChIKey: NHKIXHUSNKNXMC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.49, ALogP 4.48, HBA 6, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N)cc1
InChIKey: BBHURYMVPMFILR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to human HDAC1 assessed as inhibition constant measured after 1 hrs
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 346.39, ALogP 3.54, HBA 4, HBD 3, PSA 97.11, QED 0.63
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCN(CC)CC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: PXIVJKRPGLBHPH-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 575.72, ALogP 3.92, HBA 11, HBD 1, PSA 115.99, QED 0.4
Compound (SMILES): O=C(NCCc1ccc(C(=O)N2CCC2)cc1)c1nc(-c2ccc3ccoc3c2)no1
InChIKey: TZRYGSJPFAUJBO-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.44, ALogP 3.3, HBA 6, HBD 1, PSA 101.47, QED 0.52
Compound (SMILES): O=C(c1cc(CC2=NNB(O)c3ccccc32)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: VMGHYPWNFXAGJP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged full length human PARP1 (2 to 1014 residues) expressed in baculovirus-infected Sf9 cells using histone as substrate incubated for 60 mins in presence of activated DNA, NAD+, NAD+-biotin by luminescence based analysis
Measurement: IC50 ~ 540 nM (pChEMBL 6.26800012588501)
Descriptors: MW 434.28
Compound (SMILES): CN1CCN(C(=O)Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: NZBNCPHLKMSYMM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.25, ALogP 2, HBA 7, HBD 3, PSA 119.12, QED 0.29
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: MADDYGYPZCGUCY-VZCXRCSSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 530.44, ALogP 4.63, HBA 6, HBD 3, PSA 102.9, QED 0.5
Compound (SMILES): Nc1ccc(-c2ccc3ncc4nnn(Cc5ccccc5)c4c3c2)cn1
InChIKey: UXYLHECMFXZNRS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.4, ALogP 3.67, HBA 6, HBD 1, PSA 82.51, QED 0.54
Compound (SMILES): CN(C)CCn1ccc2cc(Nc3nccc(-c4sc(NS(=O)(=O)c5ccc(F)cc5)nc4-c4ccc(F)cc4)n3)ccc21
InChIKey: UKISDOSJXGOPRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 631.73, ALogP 6.61, HBA 9, HBD 2, PSA 105.04, QED 0.18
Compound (SMILES): O=C(Nc1scnc1C(=O)NCc1cccc(C(F)(F)F)n1)c1cc(Cl)c(O)c(Cl)n1
InChIKey: HFRKPHDIXBTYJR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.27, ALogP 4.15, HBA 7, HBD 3, PSA 117.1, QED 0.46
Compound (SMILES): O=C1CC(c2nc(-c3ccccc3F)no2)CCCN1c1ccc(F)cc1
InChIKey: VMBCGKCIPMNIQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.37, ALogP 4.32, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@@H]3CCCN(C)C3)nn2C)cc1
InChIKey: TVFQVBXCEQVUCF-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3/beta4 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 1.92, HBA 5, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2)n1
InChIKey: XRDNVYMYSHHBCT-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 465.56, ALogP 4.27, HBA 7, HBD 2, PSA 113.94, QED 0.44
Compound (SMILES): CCC1CN(C(=O)c2ccc(C(=O)N3CC(CC)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PJJFADCTBBBQRM-PLMVZHOSSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 646.83, ALogP 5.23, HBA 4, HBD 2, PSA 98.82, QED 0.32
Compound (SMILES): CNc1cc(Nc2cccn([C@@H]3CCCOC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: XEMJIVRAXNWOMV-HFTRVMKXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 467.53, ALogP 1.93, HBA 10, HBD 3, PSA 123.81, QED 0.48
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCc5nc[nH]c5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: DHFFBRYFHFPZFD-ZQOQXOFYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.5, ALogP -0.57, HBA 11, HBD 5, PSA 182.02, QED 0.26
Compound (SMILES): CN(c1nc(-c2ccc(O)cc2O)cs1)C1CCCCC1
InChIKey: ROAPTYAIPGIIMP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.42, ALogP 3.99, HBA 5, HBD 2, PSA 56.59, QED 0.9
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc2cn[nH]c2c1
InChIKey: RCLVRCFCBXOUHV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 283.36, ALogP 3.05, HBA 3, HBD 2, PSA 71.77, QED 0.73
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)c1ccc2c(c1)OCCO2
InChIKey: LLDMOSGOOPJOKD-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.45, ALogP 3.91, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DNITVPPEDHWZSB-MLYITYKWSA-N
Target: CCN family member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29279
Assay: Binding affinity to His-tagged full length human CCN2 CT domain assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 907.05, ALogP -3.26, HBA 12, HBD 14, PSA 367.76, QED 0.04
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)NC1CCCCC1
InChIKey: JVLMCYPIMZKNGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 542.64, ALogP 7.1, HBA 7, HBD 2, PSA 123.72, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3Cl)c3cc[nH]c3n1)CN(C)CC2
InChIKey: LVHFYMRLWNJFJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.93, ALogP 5.1, HBA 6, HBD 3, PSA 78.1, QED 0.41
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)ncc1C(N)=O
InChIKey: VXQZSRNBYWNPNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.63, ALogP 3.31, HBA 9, HBD 3, PSA 163.33, QED 0.39
Compound (SMILES): N#CC(C#N)=C/C=C/c1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: AWZXNNDPGFKUJC-QPJJXVBHSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 309.37, ALogP 4.68, HBA 3, HBD 0, PSA 52.51, QED 0.52
Compound (SMILES): CSc1ncc(C(N)=O)cc1-c1ccc2c(cnn2C)c1
InChIKey: LVPBZKGJQJKHTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.37, ALogP 2.46, HBA 5, HBD 1, PSA 73.8, QED 0.75
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1cnn(CCC#N)c1
InChIKey: TXELAYINOQAWIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 304.36, ALogP 3.31, HBA 6, HBD 1, PSA 79.42, QED 0.78
Compound (SMILES): CO[C@@H]1CCCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: YHZQZEGQCKWCLP-HCWKHTBGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCOC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: BMXCBQGDCWSNFC-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.51, ALogP 1.79, HBA 8, HBD 2, PSA 102.03, QED 0.45
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BNWIVWQCCFRSQN-FQQSSWHASA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Inhibition of [125I]-VEGF-A165 binding to NPR1 (unknown origin) transfected in HUVECs incubated for 2 hrs by plate reader analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 571.63, ALogP 2.44, HBA 8, HBD 6, PSA 194.32, QED 0.08
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5ccc(F)cc5F)cc4)c3c2)cc1
InChIKey: UTPCAGDWDTWQMO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 511.58, ALogP 6.32, HBA 4, HBD 2, PSA 62.19, QED 0.27
Compound (SMILES): COC(=O)c1cc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)no1
InChIKey: BCPCISSOUYQFTL-GZMMTYOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.32, ALogP 2.29, HBA 6, HBD 1, PSA 97.56, QED 0.66
Compound (SMILES): O=C(Nc1csc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: YVGPZJFJYWKHCE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.3, ALogP 5.06, HBA 8, HBD 2, PSA 106.34, QED 0.35
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCc4cn(Cc5ccc(C#N)cc5)nn4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: WHRQNPCIZAENCK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 6383 nM (pChEMBL 5.199999809265137)
Descriptors: MW 574.65, ALogP 5.99, HBA 8, HBD 1, PSA 114.31, QED 0.25
Compound (SMILES): CC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C=O
InChIKey: DBBUARHULXYTEC-SLRQQXHISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 400 residues) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 422.65, ALogP 5.09, HBA 4, HBD 3, PSA 77.76, QED 0.22
Compound (SMILES): CCc1cc(-c2ccco2)ccc1CNC(=O)C1CN(S(=O)(=O)c2ccccc2)CC(C)N1C(=O)C(C)C
InChIKey: ZQYNIJNDSLEBIN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in CHO cells incubated for 1 to 2 hrs by IP-1 reagent based fluorescence analysis
Measurement: IC50 = 10.94 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.68, ALogP 4.07, HBA 5, HBD 1, PSA 99.93, QED 0.47
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccccc5)c4)C3)c2)cc1
InChIKey: LLNDMZANIGDNTI-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 660.86, ALogP 6.71, HBA 6, HBD 1, PSA 109.85, QED 0.2
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1OCc1ccccc1
InChIKey: VXUAOCUNWBQKCQ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 555.68, ALogP 7.06, HBA 5, HBD 2, PSA 92.7, QED 0.18
Compound (SMILES): Cc1c(F)cc(CO)cc1Nc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1
InChIKey: CEDHUVSMIYTDDQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in 1321N1 cells by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.33, ALogP 2.79, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccccc1
InChIKey: KFKOMHCJUJVMTD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 575.66, ALogP 2.58, HBA 12, HBD 1, PSA 141.66, QED 0.26
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccon1)c1nnc(C)n1-2
InChIKey: DBKJPAGKXDFFCG-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.98, ALogP 4.49, HBA 8, HBD 1, PSA 98.2, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCN2CCCC(F)C2)[C@@H](O)[C@H]1O
InChIKey: HGXMRDNOWZGHFE-NFUHSAPESA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.37, ALogP 2.17, HBA 8, HBD 3, PSA 109.66, QED 0.43
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCCCC3)C1
InChIKey: DRFMFDMGSZBDTP-BDQAORGHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 441.58, ALogP 4.45, HBA 5, HBD 2, PSA 84.14, QED 0.58
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(S(=O)(=O)c3cccc(-c4cccs4)c3)C2)c1)C(=O)O
InChIKey: IXUAXCWUFAFORA-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 5.23, HBA 5, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): CCN1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCCO6)ccc4F)ccc3n2)CC1
InChIKey: UBALMDIKIGDHJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human A2A receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 569.64, ALogP 4.79, HBA 7, HBD 2, PSA 96.03, QED 0.33
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccccc4)CC3)ncnc12
InChIKey: ZEEPAXYUZLUNPM-INIZCTEOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.59, ALogP 2.81, HBA 7, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
InChIKey: XRTKGOLGVZDDJM-HKBQPEDESA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 739.88, ALogP 3.07, HBA 8, HBD 8, PSA 233.86, QED 0.05
Compound (SMILES): Cn1nnn(/C=C/S(=O)(=O)c2ccccc2)c1=O
InChIKey: ZQARNBQJYKZZJB-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 266.28, ALogP -0.12, HBA 7, HBD 0, PSA 86.85, QED 0.77
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@@H](C(=O)NCc5ccc(Br)cc5)C4)ncnc3n2)cc1
InChIKey: GEMKHIOGDNIYKW-LJQANCHMSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 505.42, ALogP 4.42, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4OC)n3)s2)CC1
InChIKey: COUDGNWXRXUUGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 651.83, ALogP 5.44, HBA 10, HBD 1, PSA 103.79, QED 0.25
Compound (SMILES): CC(=O)NCCCC(=O)N1CCc2cc(OCc3ccc(OC(C)C)c(C#N)c3)ccc2C1
InChIKey: WNLIMKDJTSWQAM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.55, ALogP 3.73, HBA 5, HBD 1, PSA 91.66, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(=O)O)c(Cl)c3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: UEORMWGFDPRTHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 238.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 517.76, ALogP 6.74, HBA 7, HBD 2, PSA 106.46, QED 0.28
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCN)C(=O)NCc1ccccc1
InChIKey: QKQLOWOEIZDYQR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected 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 analysis
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 458.61, ALogP 3.78, HBA 5, HBD 2, PSA 72.52, QED 0.32
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)C1CCC(=O)N1c1ccoc1
InChIKey: AYHDBGOTFRVUIU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.21, ALogP 3.4, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): Cc1cc(N)nc(/C=C/c2cc(CCN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: TUPIADLFOBSASB-SFKRKKMESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 317.38, ALogP 3.52, HBA 3, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1cccc(F)c1
InChIKey: BFCQOORVNGUWFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 31680 nM (pChEMBL 4.5)
Descriptors: MW 338.38, ALogP 4.06, HBA 3, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): COc1cccc(/C=N/CCc2ccc(O)cc2)c1OCc1ccccc1
InChIKey: VRSWCUDEBIRWPO-LFVJCYFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.44, ALogP 4.64, HBA 4, HBD 1, PSA 51.05, QED 0.59
Compound (SMILES): CC(c1cccc(-c2cn[nH]c2)c1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: VQIWCSURIYIYTO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.38, ALogP 3.48, HBA 4, HBD 2, PSA 83.54, QED 0.56
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCCn4ccnc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XIFWYLIEJPVFDC-GRXQJBFDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.49, ALogP -0.56, HBA 12, HBD 4, PSA 171.16, QED 0.26
Compound (SMILES): Oc1ccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)c(O)c1
InChIKey: IJBUVOBMNBVHBB-UFWORHAWSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 351.39, ALogP 3.01, HBA 7, HBD 4, PSA 99.32, QED 0.34
Compound (SMILES): COC1CCOc2cc(Cl)ccc21
InChIKey: XNGOEXTWAZSNCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK by SPR analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 198.65, ALogP 2.81, HBA 2, HBD 0, PSA 18.46, QED 0.69
Compound (SMILES): COc1cc2oc3c(c2cc1F)CCN(CC(=O)Nc1ccc(C(=O)NO)cc1)C3
InChIKey: MTCJRGATSJCGED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 413.41, ALogP 2.7, HBA 6, HBD 3, PSA 104.04, QED 0.44
Compound (SMILES): Cc1nc2cc(Cl)c(-n3ncnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1
InChIKey: KNXPPDTWTPNLAH-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 593.98, ALogP 2.91, HBA 12, HBD 3, PSA 144.23, QED 0.26
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(F)ccc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: UUTHUPUCIBWOLF-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 48060 nM (pChEMBL 4.320000171661377)
Descriptors: MW 351.3, ALogP 2.23, HBA 6, HBD 2, PSA 120.9, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2cccnc2)cn1)c1ccc(F)cc1
InChIKey: LNGHBGHVWPIZGO-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.3, ALogP 3.54, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIKey: UDRMHBQJHYIIKX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 511.5, ALogP 7.24, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): CC(C)(C)CC(=O)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: MCEQRMLWFYIMOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 380.5, ALogP 3.79, HBA 4, HBD 3, PSA 89.7, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3C(F)(F)F)c(CF)nc12
InChIKey: KGHZRPARZADWRA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 554.33, ALogP 6.51, HBA 5, HBD 2, PSA 84.22, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C(N)=O)cc2)c(C(=O)NC2CCNCC2)cn3C)cc1
InChIKey: ZXUDHZJPRPKLMH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.59, ALogP 4.4, HBA 4, HBD 3, PSA 89.15, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1
InChIKey: LBEZYZVQEFZOMW-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.51, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc(C(=O)c2ccccc2[N+](=O)[O-])c[nH]1
InChIKey: KOXPUAJSJWZSTB-ODLFYWEKSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 86200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 444.4, ALogP 3.66, HBA 6, HBD 2, PSA 145.97, QED 0.26
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: PEAPUMUJMZNUAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 3.77, HBA 4, HBD 2, PSA 81.33, QED 0.5
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: GNPXAOFXKGLLIC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.28, ALogP 4.56, HBA 3, HBD 3, PSA 97.21, QED 0.55
Compound (SMILES): CCCCOC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: GFIZANXLQHHSEE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CCC1(O)CCOc2cc(Cl)ccc21
InChIKey: XGOWHEINHDKPDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK by SPR analysis
Measurement: Kd = 206000 nM (pChEMBL 3.690000057220459)
Descriptors: MW 212.68, ALogP 2.72, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(Cl)cc1.Cl
InChIKey: VHUXJSBRMDDMAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 298.84, ALogP 2.87, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2C)=C1C
InChIKey: YLOTVHJKCNFQFR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.93, ALogP 4.63, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)O)cc1
InChIKey: FZYXGHVDIAXWRR-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.48, ALogP 1.82, HBA 8, HBD 2, PSA 127.28, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)oc3ncnc(NC4CCCC4)c23)c1
InChIKey: FZODZIMYKMHUJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.65, ALogP 5.79, HBA 7, HBD 2, PSA 86.53, QED 0.3
Compound (SMILES): Cc1ccc2c(C(=O)C(F)(F)F)cc(S(=O)(=O)Nc3cccc(NCCNC(=O)c4cccc(C)c4)c3)c-2cc1
InChIKey: KAHZEAYOPAANMH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 569.61, ALogP 5.8, HBA 5, HBD 3, PSA 104.37, QED 0.17
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C\NCc1ccccc1
InChIKey: OUQJURKOHGCYMX-SDNWHVSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 mins by spectrophotometric assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 279.3, ALogP 2.46, HBA 4, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCCC1C(=O)NC(CO)(CO)CO
InChIKey: HFZTUKILFZBOJU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 477.18 nM (pChEMBL 6.320000171661377)
Descriptors: MW 597.11, ALogP 3.64, HBA 8, HBD 4, PSA 120.72, QED 0.28
Compound (SMILES): O=C(CCCCCN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21)NO
InChIKey: QRSFERRIHNOBEC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic peptide as the substrate containing residues 379-382 of p53at 10 uM pre-incubated for 15 mins followed by substrate addition incubated for 30 mins by multimode plate reader
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 416.5, ALogP 3, HBA 5, HBD 2, PSA 103.78, QED 0.41
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)nc3)c12
InChIKey: AXUUHLIQPZMKEH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 2651 nM (pChEMBL 5.579999923706055)
Descriptors: MW 415.45, ALogP 3.33, HBA 7, HBD 1, PSA 93.37, QED 0.55
Compound (SMILES): Clc1ccncn1
InChIKey: DBPKMSBWOKAKLA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 114.53, ALogP 1.13, HBA 2, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): CC(NCC(=O)Nc1cccc(-c2cc(C(=O)NCc3cccc(F)c3)n(C)c2)n1)c1ccccc1F
InChIKey: ISYLFCRDEVEJQZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.55, ALogP 4.58, HBA 5, HBD 3, PSA 88.05, QED 0.31
Compound (SMILES): O=C1CCN(CCC(=O)c2ccc3c(c2)OCCO3)C1
InChIKey: AUZAZCBXWXFWDG-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 275.3, ALogP 1.31, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C1C=C(n2cc(CCCl)nn2)C(=O)c2c(O)cccc21
InChIKey: WMSZIHRCHUYDJD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.7, ALogP 1.69, HBA 6, HBD 1, PSA 85.08, QED 0.87
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)Nc4ccccc4)nn23)cc1OC
InChIKey: KUQUDJJVPLTAIG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 374.4, ALogP 3.67, HBA 6, HBD 1, PSA 77.75, QED 0.58
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCSC(=S)N2CCCCC2C)c1
InChIKey: NUNYQVNSVRDGSF-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 450.63, ALogP 4.41, HBA 6, HBD 1, PSA 67.87, QED 0.26
Compound (SMILES): CC(C)(C)c1csc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)n1
InChIKey: FLUCNNXMCXTFDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.62, ALogP 3.91, HBA 9, HBD 1, PSA 102.66, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: LPPYXFQQWWUXDE-GREHHBRPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1475.85