lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccc(NCc3cccc(F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: AJTUPQWXVRWNRO-WQRHYEAKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 333.37, ALogP 4.26, HBA 2, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCC3(c4ccccn4)CCOCC3)CC2)n1
InChIKey: FPSXFLZNLAYRGB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 420.48, ALogP 3.76, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NCCO)c23)c1
InChIKey: JNHMPWXKLBQIOF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 400.44, ALogP 4.09, HBA 6, HBD 3, PSA 100.28, QED 0.4
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)c(=O)n12
InChIKey: AIFMZKJWMOSHHH-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 378.35, ALogP 2.7, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@H](F)[C@@H]4C)nc3n2)c(F)c1
InChIKey: QGLASUPPXIZUJL-HZMBPMFUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 448.46, ALogP 2, HBA 7, HBD 2, PSA 117.18, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DPMHVWFUVSRAFX-HXHLZDPWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of His-SUMO-tagged wild-type recombinant LSD1 (172 to 833 residues)(unknown origin) expressed in Escherichia coli BL21 (DE3) using methylated peptide substrate incubated for 10 minsby peroxidase-coupled assay
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 1975.44
Compound (SMILES): COc1cc(C(=O)NC2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: QSGVFIVEGWLNPY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 528.98, ALogP 4.36, HBA 8, HBD 4, PSA 117.27, QED 0.32
Compound (SMILES): CC(Nc1c(C(=O)O)ccnc1C(=O)O)c1ccccc1
InChIKey: FDRUEUIWFFDWNQ-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 286.29, ALogP 2.65, HBA 4, HBD 3, PSA 99.52, QED 0.78
Compound (SMILES): Cl.O=C(CCN1CCC(c2ccc(Cl)cc2)C1)c1ccc2c(c1)OCCO2
InChIKey: ACGPDCULJOCIHH-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.86, ALogP 4.17, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Br)c(F)c4)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: OHQLGLWZIVLUOJ-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 620.44, ALogP 2.88, HBA 12, HBD 3, PSA 144.23, QED 0.25
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)c(O)cn2)cc1
InChIKey: SQTJAKDTFBMTKJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 393.4, ALogP 2.51, HBA 6, HBD 4, PSA 120.78, QED 0.38
Compound (SMILES): Nc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3cncc(C4=CCCCC4)c3n2)cc1
InChIKey: DSXMDPPBDZULGX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1907 nM (pChEMBL 5.71999979019165)
Descriptors: MW 541.68, ALogP 5.84, HBA 8, HBD 3, PSA 126.13, QED 0.25
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3Cl)nc21
InChIKey: WSHXEBYCQGABNU-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.89, ALogP 3.34, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): C=CS(=O)(=O)Nc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: LCFOSCGKTCYDCX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 502.64, ALogP 3.12, HBA 6, HBD 3, PSA 120.6, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nc2ccccc2o1
InChIKey: WITVTPULXREBRO-AWEZNQCLSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.41, ALogP 3.28, HBA 5, HBD 2, PSA 84.23, QED 0.74
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC1CCC1
InChIKey: BOHCXONLTSULBM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.94, ALogP 5.47, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4ccc(O)cc4)cs3)N=C2C)cc1
InChIKey: XOHQSFQRFYLQBD-WOJGMQOQSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 12840 nM (pChEMBL 4.889999866485596)
Descriptors: MW 419.46, ALogP 4.11, HBA 7, HBD 1, PSA 92.09, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)cc1
InChIKey: XIJWHCUWSWDAQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 435.93, ALogP 2.16, HBA 4, HBD 2, PSA 109.57, QED 0.75
Compound (SMILES): CC(CC1CCCCC1)C(=O)N1CCC(CN2Cc3c(C(=O)N(C)C)cccc3C2=O)C2(CCCC2)C1
InChIKey: WJZLZVOCRZSIFD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 507.72, ALogP 5.36, HBA 3, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): COc1ccnc(S(=O)(=O)/C=C/c2ccccc2Cl)c1
InChIKey: YPBSXXLGAHCZQQ-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIKey: MYKVEESSMOYIFU-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KATII
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 364.18, ALogP 3.29, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)nn2C
InChIKey: DBWDLUKMLNLREJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 1.69, HBA 4, HBD 0, PSA 30.29, QED 0.8
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1cc[nH]n1
InChIKey: HTPUBIGLNAEASP-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 284.29, ALogP 2.93, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): COc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIKey: AKSARQOBAQZYHA-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 448.52, ALogP 2.23, HBA 6, HBD 1, PSA 91.84, QED 0.71
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)N(CCO)CCO)C4)cc1F)(C3)C2
InChIKey: JUHQUUAOYFAGMI-DMTJGRNJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 544.71, ALogP 3.72, HBA 5, HBD 4, PSA 105.14, QED 0.38
Compound (SMILES): OC1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIKey: AKEIPQPMHFRMTN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 485.39, ALogP 4.36, HBA 8, HBD 3, PSA 99.09, QED 0.46
Compound (SMILES): N#Cc1ccc(CCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: QTGJWKQGNJDXAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 396.43, ALogP 4.19, HBA 4, HBD 1, PSA 92.66, QED 0.55
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1CCCCC1
InChIKey: TXXCICIAECHPQU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced TNF level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.47, ALogP 2.04, HBA 8, HBD 1, PSA 97.42, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(-c2ccccc2)ccn1
InChIKey: UHDREKXLGZSDPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal His6-tagged human EGFR L858R/T790M/C797S mutant expressed in Sf9 cells assessed as decrease in substrate phosphorylation using Ulight-JAK1 peptide as substrate incubated for 1.5 hrs in presence of ATP by TR-FRET based LANCE Ultra kinase assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 224.26, ALogP 2.87, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3n2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: TXIPVVLKTCCGPA-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.56, ALogP 3.76, HBA 8, HBD 1, PSA 112.62, QED 0.45
Compound (SMILES): O[C@@H]1CCC[C@H](n2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(Oc4cccc5ccccc45)nc32)C1
InChIKey: OKTZMACQBWKTEA-LOSJGSFVSA-N
Target: Secretin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47872
Assay: Positive allosteric modulation of SCTR (unknown origin) overexpressed in CHO cells assessed as potentiation of SCT-induced cAMP production by measuring secretin EC50 at 100 uM incubated for 20 mins by Lance cAMP assay
Measurement: EC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 536.64, ALogP 5.83, HBA 9, HBD 2, PSA 97.56, QED 0.28
Compound (SMILES): CO[C@H]1CCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: ANKYADWZYKSCAJ-PHJLPTPPSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): COc1cccc(Cn2nc(CNCCc3ccc4ccccc4c3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: LJWCHGCJMUNFGW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 643.19, ALogP 8.46, HBA 7, HBD 1, PSA 70.43, QED 0.14
Compound (SMILES): CCNc1cccc(Nc2c(C3CC3)cccc2C2CC2)n1
InChIKey: YLXPMXKFRLTJJA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 293.41, ALogP 5.01, HBA 3, HBD 2, PSA 36.95, QED 0.79
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCCN4CCCC4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: DIRUPDIEKYSHJD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 475.6, ALogP 5.37, HBA 5, HBD 1, PSA 63.05, QED 0.36
Compound (SMILES): Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: RQAHNHUMMCUWMX-AWEZNQCLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 475.53, ALogP 1.83, HBA 8, HBD 5, PSA 180.4, QED 0.25
Compound (SMILES): C1=C(c2nc(-c3cccnc3)no2)CCC1
InChIKey: VVROMAZQNMBRRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 213.24, ALogP 2.7, HBA 4, HBD 0, PSA 51.81, QED 0.77
Compound (SMILES): CCOCCN1c2cccc3c2C(=Cc2cccnc21)N(C)C3=O
InChIKey: AZHBOAQLADSMQQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 321.38, ALogP 3.15, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(Cc3cc(Cl)cc(/C=N/O)c3O)CC2)cc1
InChIKey: NSHPPFSRBQWBQE-RGVLZGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to DFP-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with DFP for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.83, ALogP 3.08, HBA 7, HBD 2, PSA 102.44, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1cccc(Cl)c1
InChIKey: YDTIFBZEMBUTNT-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.77, ALogP 3.86, HBA 3, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): Cc1[nH]c(C(=O)Nc2cc(C(=O)O)ccc2OC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: BGWFEJJJQNBKCO-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.27, ALogP 3.71, HBA 4, HBD 4, PSA 103.45, QED 0.6
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(N3CCCC(NC(=O)CCl)C3)cc2)ncc1F
InChIKey: CPNBDYKHMNVNLL-QSCSDJCXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 519.02, ALogP 4.09, HBA 7, HBD 2, PSA 99.69, QED 0.51
Compound (SMILES): CC(=O)N(CC#Cc1ccc2nccc(N)c2c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DBMRWHGKMWHFRG-BMZZKGLRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 504.98, ALogP 2.4, HBA 8, HBD 3, PSA 130.39, QED 0.29
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(F)c2)s1
InChIKey: VQVDBIDSKDHDKX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.37, ALogP 3.31, HBA 6, HBD 1, PSA 77, QED 0.79
Compound (SMILES): O=C(O)c1c(CN2CCCOCC2)cccc1Nc1c(C2CC2)cc(-c2ccncc2)cc1C1CC1
InChIKey: IACIFZPEYYEYPH-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 483.61, ALogP 6.17, HBA 5, HBD 2, PSA 74.69, QED 0.4
Compound (SMILES): CCC(=O)N(CC(CC)N1CCC(c2ccccc2)CC1)c1cccc(C)n1
InChIKey: RLLXFMHXUDWLLV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 379.55, ALogP 4.79, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: SGNCDLWGLSRLPO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 424.33, ALogP 2.12, HBA 11, HBD 2, PSA 198.14, QED 0.34
Compound (SMILES): COC(=O)Nc1ccc(-c2[nH]c(C3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)nc2Cl)cc1
InChIKey: CIWGDPYWDLOQQQ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Enzyme Activity Assay: Human Factor XIa (Haematologic Technologies Inc.) activity was measured at an enzyme concentration of 0.1 U/mL in 150 mM NaCl, 5 mM KCl, 1 mg/mL PEG6000, 50 mM HEPES-NaOH (pH7.4) with 300 μM S-2366 (pyroGlu-Pro-Arg-pNA, Chromogenix).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 563.41, ALogP 4.9, HBA 9, HBD 2, PSA 132.61, QED 0.31
Compound (SMILES): CCOc1cncc(-c2cnc(NC(=O)C(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(C)c2)n1
InChIKey: JZNIPZPUDZQGKR-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 497.58, ALogP 3.07, HBA 9, HBD 2, PSA 148.95, QED 0.43
Compound (SMILES): NC(=O)CN(NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1)C(=O)C(F)Cl
InChIKey: QNUQMADSFHPCMU-CFMCSPIPSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.86, ALogP 1.49, HBA 5, HBD 2, PSA 122.04, QED 0.33
Compound (SMILES): CN[C@H](C)C(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: CQISSFUPPYBAEU-AHTGFLRJSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.68, ALogP 3.16, HBA 8, HBD 2, PSA 92.9, QED 0.54
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)[C@@H]3CC[C@H]3N)CCN42)c1C(F)(F)F
InChIKey: ZBVLDYYQJIWNAX-PNYFIKQUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 661.13, ALogP 3.87, HBA 10, HBD 2, PSA 135.96, QED 0.42
Compound (SMILES): CNC(=O)C(=O)CC[C@H](NC(=O)c1[nH]c2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIKey: SMHZRBFVLJDITN-ANBSYDGWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant His6-tagged TG2 expressed in insect cells assessed as reduction in incorporation of dansylcadaverine into N,N-dimethylcasein measured for 30 mins by fluorescence assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 628.73, ALogP 2.41, HBA 7, HBD 5, PSA 171.26, QED 0.2
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2)o1
InChIKey: ZAHMHTIXSMDEAW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 542.6, ALogP 4.08, HBA 10, HBD 3, PSA 155.12, QED 0.21
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@@H](N)C3CCCCC3)nc21
InChIKey: XIJYGUPTPBKWGE-CQSZACIVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 345.5, ALogP 2.89, HBA 7, HBD 3, PSA 93.68, QED 0.77
Compound (SMILES): CC(C)(C)N(CC(=O)O)Nc1nc(-c2c[nH]c3ncccc23)ncc1F
InChIKey: NQCPIBRYRQXBPG-UHFFFAOYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of influenza A virus polymerase PB2 expressed in HEK293T cells cotransfected with PGK-renilla-luciferase pretreated with cells for 2 hrs followed by enzyme addition and measured after 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 358.38, ALogP 2.67, HBA 6, HBD 3, PSA 107.03, QED 0.6
Compound (SMILES): CCCn1nnc2cc(-c3cc(-c4ccncc4)c(C#N)c(N)n3)ccc21
InChIKey: QQFWZTSGYVSXKT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibiton of human CYP17A1 17-alpha hydroxylase activity in human H295R cells using progesterone as substrate by HPLC based UV detector analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.41, ALogP 3.42, HBA 7, HBD 1, PSA 106.3, QED 0.6
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(c2ccc(Cl)cc2)n2cncn2)cc1Br
InChIKey: INELMFCWJZOPCI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 443.71, ALogP 2.91, HBA 6, HBD 1, PSA 100.1, QED 0.65
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CC[C@@H](NC(=O)OC(C)(C)C)C4)nn23)cc1OC
InChIKey: KKIGPRQDYHUBNZ-MRXNPFEDSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 467.53, ALogP 3.15, HBA 8, HBD 1, PSA 107.29, QED 0.61
Compound (SMILES): CC(C)(O)c1cc2nn(CCS(C)(=O)=O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: OQAMEEFUUFJZRS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 470.47, ALogP 2.97, HBA 7, HBD 2, PSA 114.18, QED 0.57
Compound (SMILES): Cc1cc(N2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: HTEQZDVLOXPREQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 933.9 nM (pChEMBL 6.03000020980835)
Descriptors: MW 450.41, ALogP 4.54, HBA 4, HBD 1, PSA 87.15, QED 0.68
Compound (SMILES): O=C(c1cnc2cc(-c3ccc(Cl)cc3)nn2c1)c1c(O)ccc([N+](=O)[O-])c1O
InChIKey: QUPCVAKGYXPPPI-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 14440 nM (pChEMBL 4.840000152587891)
Descriptors: MW 410.77, ALogP 3.6, HBA 8, HBD 2, PSA 130.86, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2c[nH]nc2C(=O)CCCOC(C)C)cn1
InChIKey: IVRPJAFVWXJRAV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.39, ALogP 2.75, HBA 5, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@@H]2CCCN(C3CCC3)C2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: XWCHQOIWKADGEE-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin induced PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta production measured after 3 hrs
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 462.02, ALogP 3.62, HBA 7, HBD 1, PSA 71.64, QED 0.63
Compound (SMILES): O=C1NC(NC2CCNC2=O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: UZUFLDRZLTUMAC-WZUFQYTHSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.37, ALogP 0.6, HBA 6, HBD 3, PSA 95.48, QED 0.7
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3n2)C(=O)N1
InChIKey: PPZINUUIYSVIGC-AISSWFOISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2cccc(C(F)(F)F)c2)s1)NO
InChIKey: CZFJBBQCEONBIJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.44, ALogP 4.01, HBA 5, HBD 3, PSA 91.32, QED 0.33
Compound (SMILES): Nc1nnc(CC[Se][Se]CCc2nnc(N)s2)s1
InChIKey: FHJUZCOVAAMBTD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.28
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cncc(C(=O)NC3CC3)c2)s1
InChIKey: NKOPWIMEAQCPIT-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.46, ALogP 2.46, HBA 8, HBD 2, PSA 118.99, QED 0.64
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LRVVKLCNAWNZES-QJUJILNVSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.68, ALogP 6.58, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(Cl)c1
InChIKey: JAOMDSFBEZLNJU-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 712.2, ALogP 7.58, HBA 10, HBD 1, PSA 107.81, QED 0.16
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCCCc1cccc(C(F)(F)F)c1
InChIKey: PZFYCUKPGYWRQB-RBSFLKMASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Binding affinity to human lysosomal acid alpha-glucosidase assessed as inhibition constant incubated for 30 mins by fluorescence based spectrophotometry
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.35, ALogP 1.43, HBA 4, HBD 3, PSA 63.93, QED 0.69
Compound (SMILES): CC1(N)CCN(c2ncc(C(=O)Nc3ccccn3)c(N)n2)CC1
InChIKey: MSXAHVNEHAXQHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.39, ALogP 1.02, HBA 7, HBD 3, PSA 123.05, QED 0.77
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2ncc(C)c(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)cc1
InChIKey: YOUJBEUMZUGRMN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.65, ALogP 3.99, HBA 8, HBD 5, PSA 137.14, QED 0.2
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(OCCCc3ccccc3)cc2)SC1=S
InChIKey: PIKKBADCCJGIEE-CYVLTUHYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS using L-idose as substrate by NADPH oxidation based absorbance analysis
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 427.55, ALogP 4.37, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)NCCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: SAAVSPULBSDEOY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 24.81 nM (pChEMBL 7.610000133514404)
Descriptors: MW 656.67, ALogP 5.29, HBA 9, HBD 3, PSA 127.47, QED 0.23
Compound (SMILES): COc1cc2c(cc1CN[C@@H](CO)C(=O)OC(C)(C)C)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: ZTFWTEAIDORCNO-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 296.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 516.59, ALogP 4.26, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc3c(c2)nnn3C)n1
InChIKey: RFCIBGIZWIHRMR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 327.35, ALogP 2.84, HBA 8, HBD 2, PSA 110.8, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KUPKENZACMICGA-HAQFKNNNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Competitive antagonist activity at mouse KOR expressed in HEK293 cells at 0.3 to 10 uM preincubated for 30 mins followed by U50,488 addition and measured after 30 mins by fluorescence based schild regression analysis
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1693.13
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2NCCN)c(Cl)c1Cl.Cl
InChIKey: XLLVWLYCCDHUGW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.24, ALogP 2.35, HBA 4, HBD 5, PSA 126.03, QED 0.54
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)n4cnc(F)c4)cc3C2=O)C(=O)N1
InChIKey: ILGQLADLOFGMQZ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 392.37, ALogP 0.02, HBA 7, HBD 1, PSA 118.44, QED 0.74
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(NCCN)nc(C4(c5ccc(Cl)cc5)CCCCC4)nc3c2)CC1
InChIKey: GGEKTDCCHNVLNE-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1073 to 1399 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by SPR analysis
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 507.08, ALogP 4.57, HBA 6, HBD 2, PSA 87.38, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: DMNYSFJPAPHZBD-SJCJKPOMSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 368.39, ALogP 1.55, HBA 4, HBD 3, PSA 106.94, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CCC4(CC3)CCN(c3ccc(C#N)c(Cl)c3)CC4)cc2)CC1
InChIKey: OGHZSQNFNXSEBE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.07, ALogP 4.49, HBA 5, HBD 0, PSA 53.82, QED 0.63
Compound (SMILES): O=C1NC(N[C@H]2c3ccccc3C[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BULHRWBHKAVJMT-SRVMLKLISA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 2.37, HBA 6, HBD 3, PSA 86.61, QED 0.6
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(C(F)(F)F)cc4Cl)C3)C[C@H]2N1
InChIKey: RNRJERHACBDJTL-CVEARBPZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Binding affinity to full-length mouse N-terminal His6-tagged TEV-MAGL assessed as dissociation constant by SPR analysis
Measurement: Kd = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 447.84, ALogP 2.27, HBA 4, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(C(=O)NCCO)cc2C1=O
InChIKey: FTRRSKDTUDRREX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 3668 nM (pChEMBL 5.440000057220459)
Descriptors: MW 411.42, ALogP 2.75, HBA 5, HBD 2, PSA 110.5, QED 0.63
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(-n2ccc(C(=O)Nc3c(C)cccc3C)c2)c2cn[nH]c2n1
InChIKey: JAHUSWADWZNMFA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 8.516 nM (pChEMBL 8.069999694824219)
Descriptors: MW 579.67, ALogP 4.43, HBA 9, HBD 3, PSA 133.3, QED 0.26
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(OCCN4CCOCC4)cc3)c2)cc1
InChIKey: FIRDMYGUQVUYTP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 476.53, ALogP 2.51, HBA 7, HBD 3, PSA 113.02, QED 0.32
Compound (SMILES): C[C@](O)(Cn1cc2c(C(F)(F)F)cccc2n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QYIXDPLKFRUYHN-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.35, ALogP 4.34, HBA 5, HBD 2, PSA 90.94, QED 0.57
Compound (SMILES): Fc1cc(F)cc(CNc2cnc3[nH]cc(-c4ccc5ccccc5c4)c3c2)c1
InChIKey: GLUXLWAESKAZRK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.42, ALogP 6.27, HBA 2, HBD 2, PSA 40.71, QED 0.38
Compound (SMILES): FC(F)c1nnc(-c2cnc(NCc3ccccc3)nc2)o1
InChIKey: AWVDCEAYEQNKPT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 303.27, ALogP 3.08, HBA 6, HBD 1, PSA 76.73, QED 0.78
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc(=O)cc2n1C(c1ccccc1)COC2
InChIKey: HYIRWUCJDUMCKN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition Assay: Evaluation of a human P2X7 receptor inhibitory activity Stably expressing cell line (1321N1 cell transfected with the human P2X7 receptor gene (GenBank accession number NM_002562.5 including T606C and G952A SNP)) was used. The cells were seeded in a 384-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (10% fetal bovine serum, 25 mM HEPES, 1% penicillin and streptomycin in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. After replacing with 20 μL of the HBSS buffer (20 mM HEPES, 55.6 mM D-glucose, 1× HBSS(−), pH7.4-7.5), 15 μL of 17.3 μM Yo-Pro solution in the HBSS buffer was added. The plate was placed in high-throughput cellular screening system FLIPR TETRA (Molecullar Devices, LLC.) and 15 μL of 130 μM BzATP solution in the HBSS buffer was added. Measurement of fluorescence intensity by FLIPR TETRA was started. After eight minutes, 15 μL of DMSO solutions containing different concentrations of the compound of the present invention as prepared by dilution with the HBSS buffer were dispensed to each well through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 20 minutes. The maximum fluorescence intensity without the compound of the present invention is calculated as 0% inhibition and the maximum fluorescence intensity when the reference compound was added is calculated as 100% inhibition.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 367.84, ALogP 4.07, HBA 5, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): COc1ccc(N2CC(=O)N(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: HBMMMUXNOKFUNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 426.47, ALogP 3.52, HBA 5, HBD 1, PSA 96.38, QED 0.68
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN2CC[C@@H](OC)C2)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: OLQVXLDPOGBXIX-HXUWFJFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 31.14 nM (pChEMBL 7.510000228881836)
Descriptors: MW 679.71, ALogP 3.91, HBA 12, HBD 2, PSA 141.84, QED 0.21