lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
InChIKey: WMANVHZDYKNLDT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 397.41, ALogP 4.18, HBA 6, HBD 1, PSA 80.66, QED 0.56
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3nccc(OC)c3OC)c12
InChIKey: GCJNNJZLCNTFBD-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 3.42, HBA 8, HBD 2, PSA 104.41, QED 0.54
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc([N+](=O)[O-])c2)n1
InChIKey: AIZZLOYYBMQNTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 470.92, ALogP 4.33, HBA 9, HBD 1, PSA 105.89, QED 0.4
Compound (SMILES): CC(=O)N1c2ccc(-c3cccs3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: CMAUHLPZEGZJFI-SUMWQHHRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His-tagged BRD2 bromodomain 2 (unknown origin) by SPR assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.49, ALogP 4.74, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Nc1nc2[nH]c(CCC#Cc3cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)n3)cc2c(=O)[nH]1
InChIKey: XOTHLEQQKQOJFM-HNNXBMFYSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.43, ALogP 0.26, HBA 7, HBD 6, PSA 204.15, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCCCCC[C@](C)(N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FCGIKWSCRARHTA-JKRYBRSWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at Galpha13-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expressed in CHO-K1 cell membranes assessed as Galpha13 activation after 5 mins by BRET assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 826.09, ALogP 3.34, HBA 9, HBD 8, PSA 246.28, QED 0.11
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CCC[C@H]2CS1
InChIKey: UIAVKAKVAXWNHJ-WLRWDXFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]-PF-6475886 from recombinant human full length FL-tagged BACE1 expressed in HEK293 cell membranes after 30 mins by parallel scintillation proximity assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 388.44, ALogP 3.67, HBA 5, HBD 2, PSA 80.37, QED 0.84
Compound (SMILES): CC(C)c1cc2cccc(-c3nnc(C4CCN(CC5CCOCC5)CC4)o3)n2n1
InChIKey: ZFHAKBSSOYHMLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4D receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.53, ALogP 4.11, HBA 7, HBD 0, PSA 68.69, QED 0.63
Compound (SMILES): O=c1ccc2cccc(F)c2[nH]1
InChIKey: OGPLOEMLZOLURH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 163.15, ALogP 1.67, HBA 1, HBD 1, PSA 32.86, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: LEGQBTRPHGOTTN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 4.38, HBA 5, HBD 0, PSA 72.27, QED 0.44
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)c2cc1OCCOC
InChIKey: GWVUCXTYNJIWGK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to KIT D816V mutant (unknown origin)
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 530.63, ALogP 3.39, HBA 10, HBD 0, PSA 94.96, QED 0.25
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1OC
InChIKey: HQTJYLZBKXSBEN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKAcKAc peptide as substrate
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 430.46, ALogP 4.06, HBA 6, HBD 2, PSA 89.79, QED 0.26
Compound (SMILES): C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIKey: RNMAUIMMNAHKQR-QFBILLFUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using 2OG as substrate assessed as 2OG conversion to 2HG incubated for 60 mins in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.54, ALogP 7.08, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C(C)C)c1
InChIKey: NKKOQEOUJLZLJY-AOVMBRBZSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 26S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 1155.54
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4cccc(F)c4)cc3)ccc12.[Br-]
InChIKey: UXMYNPRPWZGKKW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 376.41, ALogP 4.16, HBA 3, HBD 0, PSA 43.32, QED 0.39
Compound (SMILES): O=C(CN1CCc2ccccc2C1c1ccccc1)NO
InChIKey: HXOSUHJCHXFHKI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli using fluor de Lys(R) as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 282.34, ALogP 2.14, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OCC(CS(C)(=O)=O)N3S(C)(=O)=O
InChIKey: KSUXXBLOPRDREE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 3a NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.59, ALogP 2.87, HBA 7, HBD 1, PSA 122.99, QED 0.54
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN4CCN(C)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: KZZDDXBCJROTIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100×, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1×reaction buffer to prepare 5×compound for use; 2 μL 5×compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1×reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1× reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5×enzyme/substrate mixture and 2.5×ATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 80 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50 μM; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 15 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20 μM; 2.5×enzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5×ATP solution, reacted at room temperature for 30 minutes.3. LANCE® Detection Buffer was used, 1× to prepare 2×LANCE® Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE® Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM×10000 was used as the final data for analysis.
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 575.67, ALogP 3.93, HBA 9, HBD 1, PSA 95.31, QED 0.37
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)NC1CCC1
InChIKey: QXWVFTRKMJOUAI-HKNKBGDBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 371.61, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)C1CCCCC1
InChIKey: NMCVPEJUMMHCIJ-YADAZJFLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 847.11, ALogP 1.21, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc(Cl)c(Cl)c2)cc1F
InChIKey: HZXKYOMFVBZNGK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in channel current at -50 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 523.37, ALogP 3.99, HBA 8, HBD 2, PSA 102.44, QED 0.5
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOC2CN(Cc3ccccc3)CC(N3CCCC3)C21
InChIKey: QXOWFZHOOCQUMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 488.46, ALogP 4.11, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): Cc1cccc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)c1
InChIKey: IAIFDVUVYFIYKI-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.51, ALogP 4.07, HBA 6, HBD 0, PSA 81.5, QED 0.54
Compound (SMILES): FC(F)(F)CCc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: ZLOMTQBPDHCEQU-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 285.31, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccnc(CCC(=O)O)c1
InChIKey: YTJFXONMFGIZSP-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 using human HDL as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.32, ALogP 3.04, HBA 5, HBD 2, PSA 107.44, QED 0.67
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCC(CO)CC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: LDVFMOHDVNOHBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 553.72, ALogP 4.65, HBA 10, HBD 3, PSA 105.57, QED 0.29
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YCYOWXTYVQGGHS-XKGNXMRFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Binding affinity to recombinant human flag/His-tagged IL-23R (1 to 353 residues) expressed in HEK293F cells assessed as disruption of biotinylated IL-23 binding to receptor preincubated for 1 hr followed by biotinylated IL-23 addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1623.82
Compound (SMILES): Cc1cc(-c2cccc(-c3c(C(=O)O)noc3-c3ccccc3)c2)cc(C)c1O
InChIKey: YJWODEWDNRBMBA-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB H94A mutant expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 385.42, ALogP 5.7, HBA 4, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): N[C@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)C[C@@H]1O
InChIKey: HUEXJRRSSHIGFJ-LPHOPBHVSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 434.48, ALogP 1.96, HBA 9, HBD 3, PSA 117.49, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: WIXZFNIBMHEUJH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM paclitaxel-mediated cytotoxicity after 4 days by CellTiter-Glo assay
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.55, ALogP 3.31, HBA 5, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): COc1cc(/C=C/c2ccc(OS(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)cc(OC)c1
InChIKey: XHKLZVBLMBBATN-ONEGZZNKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 598.67, ALogP 6.14, HBA 8, HBD 2, PSA 111.52, QED 0.17
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: NZHWCKUCRNYHBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 497.61, ALogP 3.5, HBA 10, HBD 2, PSA 94.57, QED 0.41
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc([C@H]4CC[C@@H](C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: OLKDVNRJRHYWKX-GASCZTMLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.54, ALogP 3.45, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)c(F)c1
InChIKey: CMGWPZPIBTZFRI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Enzymatic Assay: Human RET kinase cytoplasmic domain (amino acids 658-1114 of accession number NP_000314.1) was expressed as an N-terminal GST-fusion protein using a baculovirus expression system. GST-RET was purified using glutathione sepharose chromatography. The RET kinase enzymatic assay was performed in a total volume of 10 uL with increasing concentrations of RET kinase inhibitor as a singlet in a 384 well format as follows: RET inhibitor compound plates are prepared by adding 100 nL of RET inhibitor at different concentrations to a 384-well plate. 5 μL/well of a 2× enzyme mix (50 mM HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid); 1 mM CHAPS (3[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate); 0.1 mg/mL BSA (bovine serum albumin); 1 mM DTT (dithiothreitol); 0.2 nM RET kinase) was added to the 384-well plate and incubated for 30 minutes at 23° C. 5 μL/well of a 2× substrate mix (50 mM HEPES; 1 mM CHAPS; 0.1 mg/mL BSA; 20 μM adenosine triphosphate; 20 mM MgCl2 and 1 biotinylated peptide substrate) was added and incubated for 1 hour at 23° C. 10 μL/well of 2× stop/detection mix (50 mM HEPES; 0.1% BSA; 800 mM Potassium Fluoride; 50 mM EDTA (Ethylenediaminetetraacetic acid); 200× dilution of Europium Cryptate labeled anti-phosphotyrosine antibody; 62.5 nM Streptavidin-XL665) incubated for 1 hour at 23° C. and read on a Homogenous Time-Resolved Fluorescence reader.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.39, ALogP 4.78, HBA 3, HBD 2, PSA 71.19, QED 0.55
Compound (SMILES): Cl.Cl.FCCOc1ccc(CCN2CCN(CCc3ccccc3)CC2)cc1
InChIKey: LDSQHAOZFBJFNQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in HEK293 cells after 60 mins by scintillation spectrometry
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.49, ALogP 3.44, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3cccnc3)c12
InChIKey: VLUBTOWPSSUPGL-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.4, HBA 6, HBD 2, PSA 85.95, QED 0.65
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccccc3)CC1)C2
InChIKey: XMJQXVBVBFLUHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 6556 nM (pChEMBL 5.179999828338623)
Descriptors: MW 376.5, ALogP 2.4, HBA 4, HBD 1, PSA 38.82, QED 0.89
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccccn1
InChIKey: UBHBBJTWGBRHBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonist activity at 5-HT2A receptor in Sprague-Dawley rat ielum assessed as reduction in 5-HT-evoked contraction
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 393.32, ALogP 3.33, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CC(C)(O)CNC(=O)CC1CSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: DUBUCROMSYFQOW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells by receptor transactivation assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1C
InChIKey: WHDYUSOWFWKVTD-UWJYYQICSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human AMCase expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 446.04, ALogP 3.28, HBA 6, HBD 2, PSA 77.31, QED 0.71
Compound (SMILES): C=CCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)c(CC=C)c1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: HENPKZVJQYPDCY-HBZGSTDOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at Galphaq-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expressed in CHO-K1 cell membranes assessed as Galphaq activation after 5 mins by BRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 841.11, ALogP 2.17, HBA 10, HBD 9, PSA 258.31, QED 0.04
Compound (SMILES): CCS(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccnc(C)c4)nc3C2)c1
InChIKey: WWXURZJVUUIGAA-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.52, ALogP 3.85, HBA 7, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YUKODIVVRQEHLF-UBLLTGQXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 866, ALogP -0.69, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CC1(C)CCN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: IFPBFPWEKKDYCO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 485.42, ALogP 5.01, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(Nc2cccc(N3CCCC3)n2)c1
InChIKey: PRWIWVOUYIOPPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in HEK293 cells assessed as inhibition of 33 nM CP55,940-induced SRE transcriptional activity after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.91, ALogP 5.72, HBA 4, HBD 3, PSA 69.29, QED 0.51
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1CO
InChIKey: YNQFPPQZWZBEHD-WPRPVWTQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A (unknown origin) receptor after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.3, ALogP 1.93, HBA 3, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIKey: MATVLUWHSFXXRL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.55, ALogP 3.72, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CC1(C)CN[C@H](c2cc(Cl)cc(Cl)c2)[C@@H](Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)O1
InChIKey: NASMQJIAKMAEMO-MSOLQXFVSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Antagonist activity at recombinant human Nav1.2 assessed as reduction in channel current by barracuda automated electrophysiology method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 551.42, ALogP 4.77, HBA 8, HBD 2, PSA 102.44, QED 0.46
Compound (SMILES): O=c1n(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1C1CCCC1
InChIKey: WDXZVHHWCJPPSJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins with substrate followed by NADPH addition measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 504.45, ALogP 2.49, HBA 10, HBD 1, PSA 116.54, QED 0.38
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: RAHOFRAHNZADFH-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/recombinant human full length p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 457.48, ALogP 2.4, HBA 8, HBD 1, PSA 111.3, QED 0.75
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCOCC4)cc3)cc2[nH]1)C(C)C
InChIKey: NLTMESNPGKZGSV-CNGYLHDYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.379 nM (pChEMBL 9.420000076293945)
Descriptors: MW 917.12, ALogP 7.45, HBA 11, HBD 4, PSA 190.35, QED 0.1
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: CRYRQUNNVGZTRP-QTBKOHNUSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 569.72, ALogP 6.55, HBA 6, HBD 2, PSA 79.26, QED 0.3
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: IIOWFZPZZPHUIH-LJLRIERRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 512, ALogP 5.08, HBA 6, HBD 2, PSA 94.31, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ccnc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BVNDWJSTWPXVCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion mutant phosphorylation in human PC9 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): Cn1c(=[Se])ccc2ccccc21
InChIKey: YRDMEKFVUWTAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 222.15
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)c4ccc(Cl)cc4)ccc32)cc1
InChIKey: KOVHMRAUXRGIOE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKAcKAc peptide as substrate
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 404.85, ALogP 4.69, HBA 4, HBD 2, PSA 71.33, QED 0.29
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: SSMBHKCARNXPJQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human adenosine A3 receptor expressed in CHO cell membranes after 45 mins by liquid scintillation counting method
Measurement: Ki = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 645.52
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: RSAJRPQZDKCHJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 511.99, ALogP 4.13, HBA 6, HBD 2, PSA 120.49, QED 0.4
Compound (SMILES): COc1cccc(C2c3ccccc3CCN2CCC(=O)NO)c1
InChIKey: OGNNCXBBCAIXRH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli using fluor de Lys(R) as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.4, ALogP 2.54, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl
InChIKey: BRBPRVJBRBTKSZ-VVFVXTANSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 380.02, ALogP 6.73, HBA 1, HBD 1, PSA 29.1, QED 0.18
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: ABSVLRWGUIGOPF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK 11195 from rat heart peripheral-type benzodiazepine receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 535.35, ALogP 7.6, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MLQJIASFGMOPPF-HGVOXRFESA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to biotinylated-KDM4A (unknown origin) at 300 nM by bio-layer interferometric method
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1615.94
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4cccc(C(=O)OC)c4)c3c2)cnc1OC
InChIKey: KPFSIXJFIXKKJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin) using PIP2 as substrate by ELISA
Measurement: IC50 = 1783 nM (pChEMBL 5.75)
Descriptors: MW 493.55, ALogP 3.99, HBA 9, HBD 2, PSA 132.4, QED 0.35
Compound (SMILES): CCOC(=O)N1CCc2c(c3cc(OC)ccc3n2CC(=O)O)C1
InChIKey: DCDAZZGJAFXXQQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 using D,L-glyceraldehyde as substrate
Measurement: IC50 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 332.36, ALogP 2.25, HBA 5, HBD 1, PSA 81, QED 0.93
Compound (SMILES): Cl.Cl.FCCOc1ccc(CCN2CCN(CCc3ccccc3Cl)CC2)cc1
InChIKey: ABOPZMLMKHNRNY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in HEK293 cells after 60 mins by scintillation spectrometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.93, ALogP 4.09, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIKey: AAMMWJACZPQZNL-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.46, ALogP 3.3, HBA 7, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIKey: LZOXZIGBRAVWHE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.41, ALogP 4.24, HBA 5, HBD 0, PSA 74.81, QED 0.49
Compound (SMILES): CC1=C(CC(=O)NCCCCOc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: BEMLJBASQWGZER-WPWMEQJKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 582.72, ALogP 4.9, HBA 5, HBD 2, PSA 121.55, QED 0.25
Compound (SMILES): CC(=O)N1c2ccc(-c3cc[nH]c3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: NGBVNAZGPQQGHB-SCLBCKFNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His-tagged BRD2 bromodomain 2 (unknown origin) by SPR assay
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 355.44, ALogP 4, HBA 3, HBD 2, PSA 74.43, QED 0.87
Compound (SMILES): COc1ccccc1NC(=[Se])NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: LPKQBPKULCOWBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 412.37
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)c1
InChIKey: GPVQCLNAYXPBGF-YPKPFQOOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 400.44, ALogP 1.55, HBA 6, HBD 3, PSA 130.72, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N5CCCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: KZEXEUUUKZMMBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 495.64, ALogP 4.65, HBA 9, HBD 2, PSA 85.34, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2cc(C(=N)N)ccc12
InChIKey: FVOAURGQNYSTPO-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of KLK7 (unknown origin) expressed in Pichia pastoris pre-incubated for 10 mins before Leu-Leu-Val-Tyr-AMC substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.52, ALogP 3.29, HBA 6, HBD 4, PSA 138.88, QED 0.19
Compound (SMILES): CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
InChIKey: YDPMMWAOCCOULO-JBRSBNLGSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to partial length human ATAD2B (Q955 to R1082) expressed in bacterial expression system by Bromoscan method
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 527.62, ALogP 4.21, HBA 7, HBD 3, PSA 101.16, QED 0.42
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cc[nH]c(=O)c4)s3)nc3ccccc31)C2
InChIKey: KBEOUCGXJVQSTA-TULSRQJMSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 499.6, ALogP 4.45, HBA 6, HBD 2, PSA 100.09, QED 0.4
Compound (SMILES): CN1C(=O)/C(=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c2cc(Br)ccc21
InChIKey: RPJQBXZFLFBAKN-PFONDFGASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 493.36, ALogP 2.33, HBA 6, HBD 2, PSA 121.93, QED 0.62
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3)c3cccn3n2)n1
InChIKey: BYPWTZRGWLOOAC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 302.34, ALogP 3.24, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(/C=C/c4cc(O)cc(O)c4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: IFKLILVYZPBUHN-SNAWJCMRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 568.65, ALogP 6.14, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1coc2ccccc2c1=O
InChIKey: CVLFPXGWUQAEEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by Dixon plot method
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1
InChIKey: UWTRKIJAGTTXNM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as decrease in midazolam 1-hydroxylation by LC-MS/MS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.54, ALogP 3.39, HBA 8, HBD 2, PSA 113.16, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1
InChIKey: KGXBCWANASZZQG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A auto-phosphorylation in human HCT116 cells after 4 hrs by Western blot analysis
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 535.61, ALogP 5.49, HBA 7, HBD 3, PSA 119.56, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1CC1CCCCC1
InChIKey: TYQWCNJKLRSFCK-PKXSCIEESA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 835.11, ALogP 5.75, HBA 8, HBD 4, PSA 171.76, QED 0.14
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCCN1CCN(c3ccc(Cl)cc3)CC1)C2
InChIKey: QIPUGMFYXAKMJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 5559 nM (pChEMBL 5.25)
Descriptors: MW 424.98, ALogP 3.45, HBA 4, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM paclitaxel-mediated cytotoxicity after 4 days by CellTiter-Glo assay
Measurement: EC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): C[C@@H]1SC(c2cccs2)=N[C@H]1CO
InChIKey: ZUJITGFVHDARMS-BQBZGAKWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A (unknown origin) receptor after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): C[C@H](CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)CC(=O)O
InChIKey: NOHPKKZHDRVOAF-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 5.49, HBA 4, HBD 1, PSA 79.98, QED 0.4
Compound (SMILES): COc1ccc(C(N)=O)cn1
InChIKey: KXDSMFBEVSJYRF-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse NNMT preincubated for 30 mins followed by substrate, cofactor addition and measured after 60 mins using nicotinamide as substrate and SAM as cofactor by fluorescence enzymatic assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 152.15, ALogP 0.19, HBA 3, HBD 1, PSA 65.21, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCCCCC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OWIAUJCANZXRHB-HGTGMQCWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at Galphaq-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expressed in CHO-K1 cell membranes assessed as Galphaq activation after 5 mins by BRET assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 798.04, ALogP 2.43, HBA 9, HBD 8, PSA 232.29, QED 0.11
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1cccc2ccccc12)NO
InChIKey: SCUQOPLYMBNYRP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli using fluor de Lys(R) as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 346.43, ALogP 3.68, HBA 3, HBD 2, PSA 52.57, QED 0.56