lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NCC(N)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: CPAPLYUGPLGERT-JUERFOTFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfer incubated for 4 hrs by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 692.54, ALogP 7.25, HBA 5, HBD 3, PSA 76.74, QED 0.16
Compound (SMILES): Cc1cc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cnc1N
InChIKey: HPWXZEVJFZKRBB-ATVHPVEESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.51, ALogP 5.93, HBA 5, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)c(F)c23)CC1
InChIKey: UGXUKAATVWVURM-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 450.56, ALogP 4.47, HBA 6, HBD 1, PSA 61.72, QED 0.57
Compound (SMILES): CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)C1=O
InChIKey: YCXZAPBZADBMQO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse bone marrow derived macrophages assessed as reduction in IL-1beta level preincubated for 30 mins followed by addition of ATP and measured after 1 hr by ELISA method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 550.68, ALogP 4, HBA 5, HBD 3, PSA 124.68, QED 0.48
Compound (SMILES): Oc1cccc(C2=Cc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC(CF)C3)cc2)c1
InChIKey: OLNDKPDQNWBXKW-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.51, ALogP 5.05, HBA 5, HBD 2, PSA 62.16, QED 0.53
Compound (SMILES): CC1CSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XFOXEONHQZENQQ-YLCYJIFKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1780.95
Compound (SMILES): CC(C)[C@@H](CNC(=O)Cc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: JNVKNKQYHMBAGQ-KCWPFWIISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP-1alpha from CCR1 in human THP-1 cells after 12 h by scintillation proximity assay
Measurement: IC50 = 808.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 471.04, ALogP 4.42, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XPIKYFORRXQCLV-QIDXFHPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 645.93, ALogP 8.99, HBA 4, HBD 2, PSA 92.7, QED 0.18
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5cnn(C)c5)c34)c(F)c1)c(C)n2C
InChIKey: QJRLLVCQVYMPKE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 551.58, ALogP 5.26, HBA 8, HBD 2, PSA 119.72, QED 0.29
Compound (SMILES): COc1ccc(CCNc2c(-c3nc[nH]c3C)nc3ccc(Br)cn23)cc1OC
InChIKey: CJSKRUQCSFWJQK-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 28880 nM (pChEMBL 4.539999961853027)
Descriptors: MW 456.34, ALogP 4.47, HBA 6, HBD 2, PSA 76.47, QED 0.43
Compound (SMILES): CC(=O)NCCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
InChIKey: QZISHTDIIIBUSR-NPTLGSNISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1794.09
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3cc4cc(F)ccc4[nH]3)c2)ncn1
InChIKey: LYUBCDJUEYKADL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 391.41, ALogP 3.28, HBA 5, HBD 3, PSA 105.92, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)c(Cl)cc1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: GKJQZUMJYPWMMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 437.89, ALogP 6.38, HBA 6, HBD 1, PSA 94.62, QED 0.39
Compound (SMILES): CCC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: CTBIYDHGUMTQNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 509.56, ALogP 4.69, HBA 6, HBD 2, PSA 110.44, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(-c3ncc(C(=O)O)c(=O)[nH]3)cc2-n2ccnn2)cc1
InChIKey: CZZYLLPCDFHKCS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 445.48, ALogP 3.59, HBA 7, HBD 2, PSA 122.99, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1CCC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CJQREVJNFDJKAC-MWMRNYNFSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) interaction with N-biotinylated YAP (60 to 100 residues) incubated for 2 hrs by by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2028.78
Compound (SMILES): Cc1cc2c(C(N)=S)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: RQYUNOOYDLDEDO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 192.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 429.55, ALogP 4.05, HBA 6, HBD 2, PSA 77.99, QED 0.47
Compound (SMILES): C[C@@H]1COCCN1c1nc(CN2CCOCC2)nc2sc(-c3cc[nH]n3)nc12
InChIKey: OYHVYLGBSUCUGR-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in mouse MEF cells harboring TSC1 deletion mutant assessed as reduction in PS6 phosphorylation incuabted for 2 hrs alexa fluor 594 and Hoechst staining based fluorescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.5, ALogP 1.53, HBA 9, HBD 1, PSA 92.29, QED 0.7
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: QZLOKHPUUBWMIZ-YQHIUKHBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 2701 nM (pChEMBL 5.570000171661377)
Descriptors: MW 2902.5
Compound (SMILES): CN(C)c1ncc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cn1
InChIKey: OTIOITTXZKVURW-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 425.42, ALogP 1.74, HBA 7, HBD 3, PSA 110.27, QED 0.69
Compound (SMILES): Oc1cccc(CCc2ccc(Oc3cc(CCc4cccc(O)c4)ccc3O)cc2)c1
InChIKey: OCZHVLYTYFWOAX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 426.51, ALogP 6.17, HBA 4, HBD 3, PSA 69.92, QED 0.32
Compound (SMILES): NC(=O)c1ccc(-c2cnn3ccc(NCc4ccccn4)nc23)cc1
InChIKey: OSHIEAFPXASVQE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 344.38, ALogP 2.5, HBA 6, HBD 2, PSA 98.2, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1c(C(F)(F)F)nnn1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: SGLRCSRHASLVSR-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 275.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 466.39, ALogP 3.7, HBA 6, HBD 2, PSA 106.34, QED 0.49
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UJWSQQOQKYDBOA-WPEUHSGSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 491.64, ALogP 1.84, HBA 5, HBD 4, PSA 130.55, QED 0.45
Compound (SMILES): CNC1CN(c2cc(C)nc(N)n2)C1.Cl.Cl
InChIKey: CCMYRDFTJFOPOX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 193.25, ALogP -0.22, HBA 5, HBD 2, PSA 67.07, QED 0.68
Compound (SMILES): CN(C)c1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O
InChIKey: SMUSCUKOMRFXOQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 309.3, ALogP 2.14, HBA 5, HBD 0, PSA 55.2, QED 0.54
Compound (SMILES): CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: TWKWEBMGDALHPN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.54, ALogP 5.8, HBA 4, HBD 1, PSA 90.79, QED 0.38
Compound (SMILES): COc1cc(C(=O)NNS(=O)(=O)c2ccccc2)cc(-c2ncccn2)c1
InChIKey: GATMKLZRYGVSAK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 384.42, ALogP 1.78, HBA 6, HBD 2, PSA 110.28, QED 0.63
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F
InChIKey: JDOGCECZZNDURJ-LBYXUWKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 591.71, ALogP 5.15, HBA 6, HBD 3, PSA 114.12, QED 0.27
Compound (SMILES): Nc1ncccc1NC(=O)CCC(=O)O
InChIKey: LXAGTPPCWYHCQV-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 209.21, ALogP 0.47, HBA 4, HBD 3, PSA 105.31, QED 0.67
Compound (SMILES): Nc1nccc(-c2cnn3ncccc23)n1
InChIKey: HWCQMRJJBSDRNE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 212.22, ALogP 0.77, HBA 6, HBD 1, PSA 81.99, QED 0.64
Compound (SMILES): Cc1cccc(Cl)c1-n1cnc2nc(SCc3ccc(F)cc3F)sc2c1=O
InChIKey: PRTJXRVMQOTFGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.91, ALogP 5.37, HBA 6, HBD 0, PSA 47.78, QED 0.4
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(F)(F)F)c3)ncc21
InChIKey: JRWKNILSYXKTLZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 485.46, ALogP 3.63, HBA 7, HBD 1, PSA 86.35, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: WIJNXSXQHRNUFJ-CUBGUJHZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1972.15
Compound (SMILES): COc1ccc(OS(=O)(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: ZLCPKCSIEBYWEY-ZHACJKMWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of ED-tagged Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 324.79, ALogP 3.73, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): C[C@H]1c2cccc(-c3cnn(C)c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: MJDOWJUPBHLXIH-GOEBONIOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1 receptor expressed in HEK293 assessed as cAMP production incubated for 60 mins by HTRF assay
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 444.36, ALogP 4.44, HBA 4, HBD 1, PSA 58.36, QED 0.65
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)C(C(C)c3ccc(F)cc3)OCC4)cc12
InChIKey: PZXMKCPRRHWSHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 416.46, ALogP 4.93, HBA 5, HBD 1, PSA 75.86, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: MAYKYLKYBBFZOR-DGYSEFBYSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4760.35
Compound (SMILES): CN(C)CC(C)(C)CNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: ITZNQYLXNRYEHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 336.44, ALogP 3.09, HBA 6, HBD 1, PSA 66.83, QED 0.75
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: GJMANNUCESSIRB-DTWSFHJYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 2372.8
Compound (SMILES): O=C(/C=C/c1cccc(OC(=O)N2CCOCC2)c1)c1ccccc1OC(=O)N1CCOCC1
InChIKey: QMDZVJHLRGCFIG-CMDGGOBGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate preincubated for 6 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.49, ALogP 3.24, HBA 7, HBD 0, PSA 94.61, QED 0.49
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DQAIHAMKDFPWFW-MZPDUBGKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 993.14, ALogP -1.52, HBA 11, HBD 11, PSA 340.44, QED 0.06
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: QNNSHVXLMOSKGX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 518.64, ALogP 2.58, HBA 8, HBD 3, PSA 130.09, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: VCTHPGGSJKHJDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.97, ALogP 2.88, HBA 5, HBD 2, PSA 123.4, QED 0.72
Compound (SMILES): CNC(=O)COc1cc(NCc2nc(-c3ccccc3)c[nH]2)ccc1C(=N)N.O=CO
InChIKey: ZPMJNSIZSXIHRN-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant bovine enterokinase activated N-terminal His-tagged recombinant human KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using 3',6'-bis(prolylphenylalanylarginylamino)3H-spiro(2-benzofuran-1,9'-xanthen)-3-one;TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 378.44, ALogP 2.1, HBA 5, HBD 5, PSA 128.91, QED 0.3
Compound (SMILES): CCCn1c(SCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: WKUCBHFBACPZGX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 96870 nM (pChEMBL 4.010000228881836)
Descriptors: MW 348.4, ALogP 2.26, HBA 6, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): C[C@@H]1C[C@H](n2c(Cc3cn(C)nn3)nc3cnc4ccc(C(F)(F)F)cc4c32)CCO1
InChIKey: AJDNMIPYMHZCKI-IUODEOHRSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 430.43, ALogP 4.06, HBA 7, HBD 0, PSA 70.65, QED 0.49
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N(CC)CC)c2)c2cc[nH]c2c1=O
InChIKey: WEIQLZUSEUMRIG-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 363.46, ALogP 4.05, HBA 3, HBD 1, PSA 58.1, QED 0.64
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccc(Cl)cc4[nH]3)CC2)cc1
InChIKey: LURCKJAGHVQMQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.91, ALogP 3.67, HBA 4, HBD 1, PSA 57.8, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1
InChIKey: IDFJNYNELFZNMO-PMACEKPBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) assessed as reduction in diphenolase activity
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 435.48, ALogP 1.42, HBA 6, HBD 4, PSA 134.51, QED 0.38
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(F)cccc4C3)c3cc(Br)ccc32)C1
InChIKey: YYNAVMPHBCXAST-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guanine nucleotide exchange preincubated for 2 hrs followed by addition of SOS and GTP and measured after 1 hr by alphascreen assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 539.41, ALogP 3.25, HBA 4, HBD 1, PSA 74.65, QED 0.51
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BYWSWRULJVABPG-NMERTPGHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1633.85
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: JHUYIQLRZAAXKR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.57, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): Cc1c(Oc2nccc3occc23)ccc(-c2cccc3nccn23)c1C
InChIKey: IPTJFZCSYZIMSL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.4, ALogP 5.55, HBA 5, HBD 0, PSA 52.56, QED 0.43
Compound (SMILES): N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(Cl)cc1
InChIKey: VCTRQTWYPKTTDS-UFFVCSGVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 189.77 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.84, ALogP 2.8, HBA 6, HBD 1, PSA 114.13, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: CZRVPWLXPUBTMI-PMACEKPBSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 518.67, ALogP 5.19, HBA 8, HBD 2, PSA 109.76, QED 0.33
Compound (SMILES): CC1=C(C(=O)Nc2c(F)cccc2F)C(CC(C)C)C2=C(CCCC2=O)N1
InChIKey: IGBRJZKRSWOGET-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 374.43, ALogP 4.45, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CSc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
InChIKey: AZLTUVHOOBTHPS-RQPOGXEESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells assessed as reduction in IL2 production after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.79, ALogP 5.43, HBA 8, HBD 4, PSA 105.89, QED 0.29
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nc(N)nc5sccc45)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIKey: FSRZUYDPEQEWCU-RBUKOAKNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 520.66, ALogP 4.31, HBA 9, HBD 1, PSA 106.17, QED 0.53
Compound (SMILES): O=C(CSc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21)NCCO
InChIKey: VFUXZLUKBSFCGU-NSHDSACASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells stimulated with IFNgamma using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.39, ALogP 0.43, HBA 8, HBD 4, PSA 132.87, QED 0.18
Compound (SMILES): O=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3Cl)c3ccccc23)cc1
InChIKey: FKXCZEWBBJVSFN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 3116 nM (pChEMBL 5.510000228881836)
Descriptors: MW 397.26, ALogP 5.76, HBA 3, HBD 1, PSA 55.12, QED 0.48
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)COc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)CC3)[nH]1)C(C)C
InChIKey: AFEBXOJHFRECOQ-RFOOMBAZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 792.94, ALogP 6.21, HBA 9, HBD 4, PSA 183.87, QED 0.15
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)c21
InChIKey: JOVKYDBJPWDSPA-MRXNPFEDSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.55, ALogP 4.71, HBA 7, HBD 1, PSA 71.76, QED 0.64
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2ccccc2c1
InChIKey: RXKPSZUFMYEGOH-WEAWZCMZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 816.82, ALogP 4.23, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): COc1nc(-c2nc(Nc3cc(F)cc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: IEXICYSIZWDQOD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 447.4, ALogP 4.28, HBA 8, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(C(C)(C)N)nc2c1
InChIKey: CCGUDUAICHRNSB-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 231.34, ALogP 3.05, HBA 2, HBD 2, PSA 54.7, QED 0.79
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)CCCC[C@@H]2CCSS2)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: KSKACYQALUPWSV-QDHZSKGMSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Binding affinity to recombinant human HK2 expressed in Escherichia coli BL21(DE3) assessed as dissociation constant measured after 15 mins by microscale thermophoresis assay
Measurement: Kd = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 533.76, ALogP 5.54, HBA 7, HBD 1, PSA 81.7, QED 0.18
Compound (SMILES): C(=N/Nc1c2c(nc3ccccc13)CCCC2)\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1.Cl
InChIKey: ACFMCCMQUFKRFA-PYDDSSFOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 488.6, ALogP 5.78, HBA 7, HBD 1, PSA 77.22, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)COCC3)CC1
InChIKey: PTEZEXVUZXGCLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 342.4, ALogP 1.18, HBA 6, HBD 1, PSA 70.69, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CCC2=O)cc1
InChIKey: SKEOKMOERUMHQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of membrane bound human CA 9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 329.38, ALogP 1.87, HBA 4, HBD 1, PSA 92.83, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIKey: QKYNQIMGGOSFRD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 542.94, ALogP 7.89, HBA 5, HBD 1, PSA 81.43, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CN2CCN(CC2)CC(=O)Nc2ccc(cc2)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MQNIOWXLEYXPOK-SALRHSCXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 746.89, ALogP -0.17, HBA 9, HBD 7, PSA 222.16, QED 0.13
Compound (SMILES): O=S(=O)(Nc1cc(C2=CCOCC2)cnc1Cl)c1ccccc1
InChIKey: UBPARXCOZDDCDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.83, ALogP 3.34, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCN3c3ccccc32)cc1
InChIKey: XPQFQYWKEKXYTE-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS peptide as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.45, ALogP 4.81, HBA 4, HBD 0, PSA 42.63, QED 0.67
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4cc(Cl)cc(Cl)c4)cn3)CC2)n1
InChIKey: DDHCWTHCUVYSEV-BLLLJJGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as inhibition of 2HG production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.33, ALogP 4.75, HBA 7, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F
InChIKey: KTUKIQYULOKPOV-JTQLQIEISA-N
Target: SCN1A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.1 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.45, ALogP 4.53, HBA 5, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCC2(CCCC2)OC1
InChIKey: PBLQWRMJOGDCCW-NRFANRHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Diprenorphine from human KOR expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 386.56, ALogP 4.69, HBA 5, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: BCODTUDQSLAAHC-XTTGYQIOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 2415.79
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1
InChIKey: SBLPGWRSZVZIOJ-VSGBNLITSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 687.68, ALogP 4.17, HBA 9, HBD 4, PSA 193.94, QED 0.05
Compound (SMILES): CSc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21
InChIKey: VYEJASBQTJTXQH-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 705.5, ALogP -1.2, HBA 20, HBD 6, PSA 303.63, QED 0.08
Compound (SMILES): COc1ccc(CNCc2ccc(/C=C/C(=O)NO)cc2)cc1OC
InChIKey: HOTVLIFEMAJCSE-CSKARUKUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 342.4, ALogP 2.51, HBA 5, HBD 3, PSA 79.82, QED 0.39
Compound (SMILES): CCC(=O)Nc1cccc(CN2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: XQPWCQUMNDFXMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Inhibition of FLAG-tagged CDK14 (unknown origin) expressed in human HEK293 cells assessed as blocking of CDK14 pulldown incubated for 4 hrs by biotinylated JNK-IN- based pull down assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.46, ALogP 4.71, HBA 5, HBD 4, PSA 119.22, QED 0.33
Compound (SMILES): CCOCn1c(C(C#N)c2ccc(-c3ccccc3)cc2)cc(=O)n(O)c1=O
InChIKey: RKJVQJCTSYEHLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 2.56, HBA 7, HBD 1, PSA 97.25, QED 0.67
Compound (SMILES): CN1CCCC(CNC(=O)c2nn(C)cc2NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)C1
InChIKey: JYEAFVZITKJCMW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 502.62, ALogP 3.02, HBA 8, HBD 3, PSA 117.07, QED 0.41
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4ncc5sccc5n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: BYDYPOWTTDVEFN-VQTJNVASSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 503.63, ALogP 4.51, HBA 8, HBD 0, PSA 80.15, QED 0.48
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2ccc(-n3cccn3)cn2)C1
InChIKey: LCMQOORJYXVJCE-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.32, ALogP 1.49, HBA 6, HBD 1, PSA 86.84, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1
InChIKey: NYUIBAKHVXVRGX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.54, ALogP 4.1, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIKey: SLTPDYPQXHBOFF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 514.51, ALogP 5.44, HBA 6, HBD 2, PSA 107.26, QED 0.26
Compound (SMILES): COc1cc(N2CCN(CCCN)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: JWHAROIQSCGUPR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK L1196M mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 574.11, ALogP 4.4, HBA 9, HBD 3, PSA 142.78, QED 0.3
Compound (SMILES): Cc1cnc(Nc2ccc(-n3ccnc3)cc2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2
InChIKey: UQOIMFOJVVMKJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 450.52, ALogP 3.29, HBA 8, HBD 1, PSA 106.15, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(CCO)c3ccccc32)cc1
InChIKey: ACXGELCLQKZFMQ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.35, ALogP 2.34, HBA 4, HBD 3, PSA 74.49, QED 0.5