lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)c1cccc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: VPZNRBLRTQODKB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 474.45, ALogP 5.85, HBA 6, HBD 2, PSA 75.62, QED 0.51
Compound (SMILES): Cc1cccc(F)c1C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1
InChIKey: JWOUILUIZFXNIA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Assay of Co-Activator Recruitment by TR-FRET: Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well plates in a total assay volume of 50.5 μL. The assay buffer contained 50 mM TRIS¿HCL pH 7.5, 1 mM NaCl, 2 mM MgCl2, 0.5 mg/mL bovine serum albumin, and 5 mM dithiothreitol. The final concentration of reagents was 6.3 nM RORC2 LBD, 200 nM SRC1-2, 50 nM streptavidin APC, 1 nM Europium-labeled anti-His antibody, and varying concentrations of compounds such that final concentration of DMSO is 1% (v/v). The assay steps were: (1) dispensing 500 μL compound at 100× final concentration in DMSO (test wells) or DMSO only (control wells for no inhibition); and (2) dispensing 50 μL mixture of the other assay components including receptor (test wells) or excluding receptor (control wells for maximal inhibition). Assay mixtures were incubated are room temperature for 3 hr and read in EnVision 2100 Multilabel Reader (PerkinElmer Life Sciences) at Excitation Filter 320, Emission Europium Filter 615, Emission APC Filter 665, Dichroic Mirror D400/D630. TR-FRET signal was determined by calculating the ratio of 665 nm by 615 nm and IC50 values of compounds of the invention (Table 1) were determined by the non-linear regression analysis of dose response curves.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.59, ALogP 5.47, HBA 5, HBD 1, PSA 91.02, QED 0.39
Compound (SMILES): COc1ccc2oc(C(=O)NCCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1
InChIKey: PPHUUQGGAWURKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.54, ALogP 4.22, HBA 5, HBD 1, PSA 71.78, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(c1)C(=NNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: YFIAZKQVDUGQJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 598.6 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.41, ALogP 1.04, HBA 5, HBD 3, PSA 130.72, QED 0.69
Compound (SMILES): CCCNC(=O)NCC1(C)CCc2ccc3ccc(OC)cc3c21
InChIKey: DYWVNNDLZNHEAD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 326.44, ALogP 3.76, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): O=C1C2CCCC2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: ZSDLULFCEDZUGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 411.57, ALogP 3.59, HBA 5, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C1CCc2cc(CCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIKey: AFEOSDDRQFZPOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.58, ALogP 5.39, HBA 4, HBD 0, PSA 49.58, QED 0.44
Compound (SMILES): COc1cc2c(N3CCN(C(=O)C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: MFAAFKAELXSNAX-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 reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 510.68, ALogP 3.41, HBA 8, HBD 0, PSA 74.27, QED 0.48
Compound (SMILES): CCN1CCN(C2CCN(C(=O)COc3ccc(I)cc3)CC2)CC1
InChIKey: GNKBBRNNMDYNKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.36, ALogP 2.3, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CCNCC2
InChIKey: KYANYGKXMNYFBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.48, ALogP 4.33, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): CCC[C@H](Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1)C(F)(F)F
InChIKey: REBYLZSNXNCLMK-FXSPECFOSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 544.67, ALogP 5.46, HBA 7, HBD 2, PSA 69.45, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccccc3)cc2)n(CCCC)c1=O
InChIKey: FNSZLPLAVPNAJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 586.74, ALogP 4.11, HBA 9, HBD 1, PSA 103.39, QED 0.24
Compound (SMILES): CC(O)CCCCCCCCCC(=O)O
InChIKey: KQGAHNAFXMVSGY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA4 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1C(=O)c1cnc(N)n1-c1ccc(F)cc1
InChIKey: NHTCBUYFHZYOOK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human A3 receptor expressed in CHO cell membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.45, ALogP 4.33, HBA 7, HBD 2, PSA 85.83, QED 0.49
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(C(N)=O)cc3)n2)c(C)c1
InChIKey: BKXUZQUTEZBQIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase L100I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 3.99, HBA 5, HBD 3, PSA 92.93, QED 0.65
Compound (SMILES): COc1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1
InChIKey: OUPACMPVCKGMEH-RMIBSVFLSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of MBP-fused human NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 464.43, ALogP -2.12, HBA 11, HBD 6, PSA 196.49, QED 0.24
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: KEBPTIFOURCVEJ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.55, ALogP 2.12, HBA 9, HBD 1, PSA 102.24, QED 0.64
Compound (SMILES): CCCCCc1cc2c(c(OS(=O)(=O)c3ccc(C)cc3)c1)[C@@H]1CC(C)(OO)C=C[C@H]1C(C)(C)O2
InChIKey: JROLWGYWXKMHHA-TXUOUNKJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 500.66, ALogP 6.57, HBA 6, HBD 1, PSA 82.06, QED 0.15
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)CC(C)(C)C3)n1
InChIKey: KUZGRQRALYQLGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 4.21, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)CCC2)CC1
InChIKey: XZUFBRDDLFMSRV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo assay, it was determined that this compound exhibits a 5.96±1.66 μM IC50 value (Table 1), after which the effect of replacing the CF3 with an SF5-group at the C-5 position as shown for compound 13 was explored. The ADP-Glo assay can be conducted as described in Chou, T.-F.; Bulfer, S. L.; Weihl, C. C.; Li, K.; Lis, L. G.; Walters, M. A.; Schoenen, F. J.; Lin, H. J.; Deshaies, R. J.; Arkin, M. R., Specific inhibition of p97/VCP atpase and kinetic analysis demonstrate interaction between D1 and D2 ATPase domains. J. Mol. Biol. 2014, 426, 2886-2899.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 503.71, ALogP 5.48, HBA 4, HBD 2, PSA 37.54, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1
InChIKey: YZKNYEFPODWUGS-DPSWKAHMSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of AVPIAQKSEK-biotin from cIAP2 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.66, ALogP 0.84, HBA 6, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): Cn1c(=O)n(Cc2cnc(N)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: QOWNTSVLJLSLLR-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 421.5, ALogP 0.62, HBA 9, HBD 2, PSA 129.08, QED 0.62
Compound (SMILES): COc1cc(Oc2nc(O[C@@H](C(=O)O)C(C)(C)C)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIKey: WWBGDPBRUAWUAY-NRFANRHFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 472.49, ALogP 5.16, HBA 6, HBD 2, PSA 103.9, QED 0.47
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(NC(=O)Nc2cccc(C(=O)OCC)c2)CC3)c1
InChIKey: WHMFBPGTQXPBFT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human His-tagged GSK3beta expressed in baculovirus expression system using ser/thr-9 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 551.63, ALogP 4.82, HBA 8, HBD 4, PSA 147.75, QED 0.29
Compound (SMILES): N#Cc1ccc(Nc2nccc(/C(=N\N)c3ccc4ccccc4c3)n2)cc1
InChIKey: OCOBERQZFLHNDW-HFTWOUSFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 364.41, ALogP 3.96, HBA 6, HBD 2, PSA 99.98, QED 0.32
Compound (SMILES): COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIKey: YAUMOGALQJYOJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 371.41, ALogP 2.85, HBA 6, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1
InChIKey: ZTYNNPMPRUWCIF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-tagged HER2 (679 to 1255 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) as substrate measured after 45 minutes by Kinase-Glo luminescent assay
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 554.98, ALogP 8.52, HBA 6, HBD 2, PSA 76.14, QED 0.22
Compound (SMILES): O=C(Nc1cc(-c2ccnc(NC3CC3)n2)c[nH]c1=O)c1ccccc1
InChIKey: GDAXNTSQAYYYRQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 347.38, ALogP 2.66, HBA 5, HBD 3, PSA 99.77, QED 0.66
Compound (SMILES): CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c(Cl)c1
InChIKey: NCCRYWGVCKYSTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.8, ALogP 3.76, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): N.Nc1nc2c(cnn2CCCc2ccc(OCc3ccc(S(=O)(=O)O)cc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: UDDXKIDJCAIDIF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine receptor A3 expressed in HEK293 cell membranes after 1 hr by FACS analysis
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 545.58, ALogP 3.77, HBA 11, HBD 2, PSA 163.66, QED 0.26
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CN(c4ccccn4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: ZBGLZSWJEQJJBZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.46, ALogP 4.25, HBA 8, HBD 2, PSA 91.75, QED 0.49
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: ADDGOJYRYUWPQI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 488.42, ALogP 4.86, HBA 8, HBD 2, PSA 112.3, QED 0.47
Compound (SMILES): COC(=O)c1cc(CN2CCOCC2)c2ccc(Cl)ccc1-2
InChIKey: UCOGNAOQFMZOGP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium accumulation preincubated for 30 mins followed by orexin-A addition measured for 150 secs by calcium-4 dye based FLIPR assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 319.79, ALogP 3.06, HBA 4, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C)cc1C#N
InChIKey: CBKGJUZQIACRFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.58, ALogP 4.68, HBA 5, HBD 1, PSA 91.02, QED 0.62
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C4CC4)n3)n2)CC1
InChIKey: PNHZDKHPDZVPGP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant in human TS603 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.51, ALogP 5.79, HBA 6, HBD 2, PSA 75.62, QED 0.53
Compound (SMILES): C[C@@H]1O[C@@H]2C[C@](O)([C@H]1O)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4
InChIKey: NEPZGORZKOUWMU-WADAIWCGSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 455.47, ALogP 3.18, HBA 7, HBD 4, PSA 108.88, QED 0.29
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2cc(Cl)ccc2Cl)CC12CC2
InChIKey: BTBDKMZBCONPKN-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.33, ALogP 4.4, HBA 4, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21
InChIKey: FIGHMADYPRDXEQ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.55, ALogP 5.8, HBA 6, HBD 2, PSA 75.09, QED 0.5
Compound (SMILES): O=c1cc(Sc2cccc(C(F)(F)F)c2)[nH]c(=O)n1O
InChIKey: KAPPVWDHYWKMCP-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.25, ALogP 1.94, HBA 5, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCC4CCCC4)c32)cc([N+](=O)[O-])c1O
InChIKey: IVLBXEVUQRABEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.45, ALogP 3.37, HBA 8, HBD 3, PSA 160.32, QED 0.47
Compound (SMILES): COc1ccc(-n2c(SCc3cc(-c4ccc(Cl)cc4)no3)nc3ccccc3c2=O)cc1
InChIKey: MJIYMVAOCJAEGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 475.96, ALogP 6, HBA 7, HBD 0, PSA 70.15, QED 0.22
Compound (SMILES): Cc1cc(F)ccc1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: SLSUNARBUPMOHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Jarid1B Assay: The ability of test compounds to inhibit the activity of Jarid1B was determined in 384-well plate format under the following reaction conditions: 0.8 nM Jarid1B, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 uM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 uM sodium L-ascorbate, and 2 uM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.36, ALogP 4.24, HBA 5, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): O=c1cc(Cc2cccc(-c3ccccc3)c2)[nH]c(=O)n1O
InChIKey: KJKHQFWJCKBTJD-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.03, HBA 4, HBD 2, PSA 75.09, QED 0.73
Compound (SMILES): CNc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccc(C)cc1
InChIKey: WTCMEZGTRYAQQE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using STK S2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 319.37, ALogP 3.08, HBA 6, HBD 3, PSA 90.88, QED 0.53
Compound (SMILES): Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1
InChIKey: RPOAPTASEVMTAD-OWOJBTEDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.21, ALogP 4.51, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): Nc1ccc(F)c(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: AHCWVZUQCYWTLX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 457.45, ALogP 4.63, HBA 7, HBD 3, PSA 101.64, QED 0.56
Compound (SMILES): CC1=C[C@@H](c2c(O)ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2O)[C@H](C(=O)c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2O)C1
InChIKey: ZEZOBFSLMMTYFF-OSOCTARVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST (unknown origin) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 626.61, ALogP 5.75, HBA 11, HBD 8, PSA 205.21, QED 0.1
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccccc2)c(C)c1Cl
InChIKey: ZQFLVBLKQSPDOE-CMDGGOBGSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.72, ALogP 3.51, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)cc3)cc(=O)c2c1
InChIKey: FGCNFJNMGVNALS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 789.89, ALogP 9.21, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): CN(CCCCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1
InChIKey: LQLBUDLVYIIOCZ-YYADALCUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 50740 nM (pChEMBL 4.289999961853027)
Descriptors: MW 455.6, ALogP 6.42, HBA 4, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): CCN(CC)C(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HVUNLNZQZARCNV-XYPUQJIVSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 872.04, ALogP -1.66, HBA 10, HBD 11, PSA 303.06, QED 0.02
Compound (SMILES): O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cnc2Cl)CC1
InChIKey: AUTJOPRJESGHDP-JOCHJYFZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 466.94, ALogP 3.69, HBA 4, HBD 1, PSA 65.54, QED 0.56
Compound (SMILES): COc1nc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: JMBWLYVUGRWJQL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-tagged ALK L1196M mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system after 1 hr by mobility shift assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 549.06, ALogP 2.51, HBA 11, HBD 4, PSA 144.84, QED 0.3
Compound (SMILES): CNc1cc(Nc2cccc(-c3ccccc3)c2)nn2c(C(N)=O)cnc12
InChIKey: SWSARBCXBKPUSA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by luciferase reporter assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.41, ALogP 3.28, HBA 6, HBD 3, PSA 97.34, QED 0.51
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
InChIKey: DPRDHVCKUNYPEI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 821.88, ALogP 8.11, HBA 13, HBD 0, PSA 146.51, QED 0.06
Compound (SMILES): C#Cc1cccc(OC(=O)[C@H]2[C@@H](c3ccccc3)[C@H](C(=O)O)[C@@H]2c2ccccc2)c1
InChIKey: VCYOWRNUPGDCHX-ZJZGAYNASA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.44, ALogP 4.47, HBA 3, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: DTRZUFPMGMGZAL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.91, ALogP 2.89, HBA 6, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CC(C)[C@H](C)Nc1nc(N[C@@H](C)C(C)C)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: OLELDTDOYATLQM-STQMWFEESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.46, ALogP 4.87, HBA 6, HBD 2, PSA 75.62, QED 0.7
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: QKQDHYKDZGGYGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MCF7 cells assessed as reduction in P70S6K phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 163.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 476.44, ALogP 3.58, HBA 7, HBD 1, PSA 102.66, QED 0.47
Compound (SMILES): COc1cc2c(N3CCN(C(=O)N(C)C)CC3)nc(N(C)C)nc2cc1OC1CCCC1
InChIKey: WMLOHOUQCCPAGM-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 reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 442.56, ALogP 2.83, HBA 7, HBD 0, PSA 74.27, QED 0.7
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)cc(OC)c1C
InChIKey: GRFBFSARRYJWSN-HXUWFJFHSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of 10mer-Thr-FAM peptide by TR-FRET assay
Measurement: Ki = 0.902 nM (pChEMBL 9.039999961853027)
Descriptors: MW 417.51, ALogP 4.24, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): Cc1n[nH]c(C)c1Oc1ccc2ccccc2c1
InChIKey: NUBRACGAHUQQPB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 238.29, ALogP 3.97, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): Cc1nn(C)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: ZHFTXHDXBSCWOS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.14, ALogP 3.28, HBA 3, HBD 1, PSA 43.84, QED 0.85
Compound (SMILES): CN(C)CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Nc1ccc(/C=C/C#N)cc1
InChIKey: JNKYJKAABQKCAF-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells harboring GFP by scanning microscopic analysis
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 452.52, ALogP 3.66, HBA 8, HBD 3, PSA 129.76, QED 0.42
Compound (SMILES): CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1F
InChIKey: INIXTIFIUFLZRZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 341.34, ALogP 3.25, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2cnccn2)CC1
InChIKey: WFEZOHPZFDVRPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.54, ALogP 3.38, HBA 8, HBD 0, PSA 88.77, QED 0.29
Compound (SMILES): CC(Nc1nc(Nc2cc(F)cc(C#N)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: WXBOZLIIKJDCRJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 460.32, ALogP 4.19, HBA 8, HBD 2, PSA 104.34, QED 0.55
Compound (SMILES): O=C(CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChIKey: ACZVRDRQUJMSJF-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1309.65
Compound (SMILES): Nc1oc2c(F)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: YUYAOFOJEHDXSS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 295.68, ALogP 4.09, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)N(C)CCCN(CCCN(C)C(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: LRGBKSUNUYVGHC-DOFIMEDASA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1744.65
Compound (SMILES): N#Cc1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc(Cl)c3Cl)cn2)c1
InChIKey: AOVXRFDIOGMUSA-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.27, ALogP 4.15, HBA 6, HBD 1, PSA 96.07, QED 0.53
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(Nc4ccc(S(N)(=O)=O)cc4)c2)C(C)C(C)(C)C3)n1
InChIKey: XEEMOBWZJMSRMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 488.62, ALogP 4.85, HBA 7, HBD 2, PSA 115.79, QED 0.41
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: DFERRDICPZCXES-MRXNPFEDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 640.63, ALogP 6.08, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): COc1cc(OC)c([C@@H]2C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H]([C@H](C)C[C@@H]3CC[C@@H](O)[C@H](OC)C3)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/2C)c(OC)c1
InChIKey: SNCQUXVSOGUKGJ-IIOGLMDASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Mus musculus
UniProt: P26883
Assay: Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1050.34
Compound (SMILES): Cc1c(-c2nc3c(C(N)=O)cc(F)cc3[nH]2)sc2c1CCNC2
InChIKey: JDXLMISSSMZOIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 330.39, ALogP 2.48, HBA 4, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): Cc1nn(C(=O)C2CCCC2)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: UPSAZRGGFSAHAM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.24, ALogP 4.58, HBA 4, HBD 1, PSA 60.91, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(F)cc3F)CC2)cc(C(C)(C)C)c1O
InChIKey: SIBXURDGGQDAOC-JXMROGBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 512.69, ALogP 6.7, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CN1CCC(n2cnc(-c3cc(C(=O)O)ccn3)c2)CC1
InChIKey: BBZPYYFGCFYAQI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 286.34, ALogP 1.91, HBA 5, HBD 1, PSA 71.25, QED 0.93
Compound (SMILES): COc1ccc(-c2c(F)cccc2OCc2ccccn2)cc1
InChIKey: CWCDNFLVBNPKIA-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.34, ALogP 4.48, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCCC(=O)O
InChIKey: XTUAWXPEINCTMF-HILCITTDSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2 using BocLRR-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 731.8, ALogP 2.51, HBA 9, HBD 7, PSA 221.49, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC)[C@@H](C)O)C(C)C
InChIKey: IGVGKUFVMXEMMU-GONAQTSYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 4063.56
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnn3cccc23)CC1
InChIKey: BGFQLVAKOOLCDZ-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 259.36, ALogP 2.01, HBA 5, HBD 1, PSA 45.46, QED 0.92
Compound (SMILES): CC(F)(F)c1cncc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)n1
InChIKey: HZKDADBLQPSIOY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 461.41, ALogP 4.64, HBA 7, HBD 2, PSA 88.51, QED 0.61
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(NCC3CC3)nc(-n3ccc(C(F)(F)F)n3)n2)ccn1
InChIKey: LMVUIUXDPQOTEI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 444.34, ALogP 4.06, HBA 8, HBD 2, PSA 93.44, QED 0.55
Compound (SMILES): O=C(c1ccc(-c2ccc(O)c(Cl)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: YSMZUXNKXLYUGH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 384.76, ALogP 5.13, HBA 4, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): N#Cc1cccc(F)c1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: SSHLNNTYSVVGFB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 446.91, ALogP 5.16, HBA 5, HBD 0, PSA 53.56, QED 0.43
Compound (SMILES): COc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-n5nccn5)ccc43)CC2)c(Cl)c1Cl
InChIKey: XFGLGGCSUCPCJZ-NVHKAFQKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist at recombinant human GHSR1a expressed in HEK293 cells assessed as decrease in IP1 accumulation after 1 hr by IP1-d2-based HTRF assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 543.5, ALogP 5.44, HBA 6, HBD 1, PSA 75.52, QED 0.45
Compound (SMILES): COc1cc2c(=O)n(C3CCCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: ZWRZDGRGEBEZTR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 391.47, ALogP 4.94, HBA 5, HBD 1, PSA 69.14, QED 0.4
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(OCc2ccccc2)c1
InChIKey: OFVALDKDZDUPRW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 427.44, ALogP 4.05, HBA 7, HBD 1, PSA 94.4, QED 0.44