lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIKey: LPGQACYIVDTMHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 347.4, ALogP 3.45, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)N1C(=O)C=C(OC)[C@H]1Cc1ccccc1)Cc1ccccc1)N(C)C
InChIKey: YUJAVMJKRUKNMF-IAUPTCCMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 744.97, ALogP 5.25, HBA 8, HBD 2, PSA 134.35, QED 0.14
Compound (SMILES): O=C(c1cn2nc(N3CCCC3)ccc2n1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: CAVXQULTHCBIBQ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 443.47, ALogP 4.37, HBA 5, HBD 0, PSA 53.74, QED 0.6
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccncc3)CC2)cc1
InChIKey: IEITXWDJKKGTIY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 341.41, ALogP 1.93, HBA 5, HBD 0, PSA 54.9, QED 0.8
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)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](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: LWFHQTPUPSDRRG-NMAPIIIOSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1667.94
Compound (SMILES): Nc1ccc2oc(N3CCN(c4ccc(F)cc4)CC3)nc2c1
InChIKey: ZBLUZDMCWVXSDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 312.35, ALogP 2.88, HBA 5, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): COc1ncc(-c2cc(OCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F
InChIKey: MSCGJIPGLNAXRW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 479.47, ALogP 2.57, HBA 10, HBD 2, PSA 135.48, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)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](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: IKQFEGBOHUSORA-NSLUVAGYSA-N
Target: SPRY domain-containing SOCS box protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88838
Assay: Binding affinity to recombinant GST-tagged mouse SPSB2 (12 to 224 residues) expressed in Escherichia coli BL21 (DE3) by ITC method
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1559.74
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(I)cc1O
InChIKey: GEPVCTCKAKBDMS-WMZJFQQLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 391.19, ALogP 2.67, HBA 5, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccncn1)CCO2
InChIKey: ITZIMCKJLBBJCW-ZOCIIQOWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 538.53, ALogP 4.05, HBA 8, HBD 1, PSA 110.2, QED 0.48
Compound (SMILES): CC(C)(O)CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: FBPQKTQQDYFTAW-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.5, ALogP -1.89, HBA 13, HBD 5, PSA 208.93, QED 0.29
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCCN
InChIKey: FNKMWVAWPMHKHA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 451.62, ALogP 1.99, HBA 8, HBD 2, PSA 82.78, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: YNQUOCFORHXVGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 625.92, ALogP 4.33, HBA 6, HBD 4, PSA 153.36, QED 0.27
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): O=C(OC1C[N+]2(CCCCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: QLPPEABRLZRBBZ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 470.63, ALogP 5.1, HBA 3, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2nc3ccc(OC)cc3s2)C(C)C)cc1
InChIKey: WTJPDVKDSOAZLO-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 455.58, ALogP 4.51, HBA 6, HBD 1, PSA 80.76, QED 0.49
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(Cl)cc(C)c2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MSVOAIOAPRWHCG-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.86, ALogP 2.52, HBA 5, HBD 2, PSA 96.97, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: UDBREAHLTOCRAF-PLAJYJEJSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.374 nM (pChEMBL 9.430000305175781)
Descriptors: MW 3730.23
Compound (SMILES): c1ccc(-c2nn3cnnc3s2)c(OCC2CCOCC2)c1
InChIKey: MNRXNJIUAVYGJI-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.39, ALogP 2.66, HBA 7, HBD 0, PSA 61.54, QED 0.74
Compound (SMILES): Cc1cccc(-c2ccc(CCC(=O)N3CCCC3)cc2)c1
InChIKey: SANLTRHLVOSVAX-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 293.41, ALogP 4.22, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COc1ccc(-c2c(OCC(=O)Nc3cccc4ccccc34)oc3ccccc3c2=O)cc1
InChIKey: SXOSJLKWNDDRLF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 1 hr by fluorescence assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 451.48, ALogP 5.64, HBA 5, HBD 1, PSA 77.77, QED 0.36
Compound (SMILES): CC1=C(C(=O)OCC(F)(F)F)C(c2ccco2)n2c(nc3ccccc32)N1
InChIKey: YLBXODHZSOMLIX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 27.03 nM (pChEMBL 7.570000171661377)
Descriptors: MW 377.32, ALogP 4.02, HBA 6, HBD 1, PSA 69.29, QED 0.7
Compound (SMILES): C[C@H](Nc1nccc(N2CC3(CC3)OC2=O)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
InChIKey: QSZLWPFCIYOZRW-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.46, ALogP 4.44, HBA 7, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C.N.N
InChIKey: GPJHRWSBAWQQDQ-PJMCFFOBSA-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-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 780.83, ALogP 4.33, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): Cc1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(=O)C(F)(F)F)c1-c1cccc(NS(C)(=O)=O)c1
InChIKey: QRRHJJDUPXLCCS-XIKSMUEASA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 534.51, ALogP 0.9, HBA 8, HBD 5, PSA 154.42, QED 0.35
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NCc2ccccn2)c1OC
InChIKey: OXIRLLVPYPWPEK-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 515.55, ALogP 4.1, HBA 8, HBD 4, PSA 130.16, QED 0.26
Compound (SMILES): COc1ccc([C@H]2c3cccc(c3O)NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@@H]2C)cc1
InChIKey: OFWRCLCBHUQUTM-MFPTYQIQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 48 hrs by fluorescence polarization assay
Measurement: IC50 = 52.97 nM (pChEMBL 7.28000020980835)
Descriptors: MW 622.76, ALogP 5.45, HBA 8, HBD 4, PSA 149.57, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2CC(=O)NC1CCCC1
InChIKey: KYZMIFYSFCDHPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 399.54, ALogP 2.89, HBA 5, HBD 1, PSA 55.73, QED 0.78
Compound (SMILES): O=C1c2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CCN1CCCCC1
InChIKey: LPLNWOWXFYUPNA-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin) assessed as reduction in perforin-mediated cell lysis in human Jurkat T cells incubated for 30 mins by 51Cr release based gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 594.71, ALogP 6, HBA 6, HBD 1, PSA 82.61, QED 0.27
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(F)Br)c(=O)n1
InChIKey: IWWNSVYJOJETLN-FJGDRVTGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in wild type HCV genotype 1b infected in human Huh7 replicon cells after 5 days by RT-PCR assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.11, ALogP -0.86, HBA 7, HBD 3, PSA 110.6, QED 0.61
Compound (SMILES): Cn1nc(COc2cccc(F)c2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2
InChIKey: YOWSXWDXCBUJCF-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 414.87, ALogP 4.38, HBA 4, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCCCCF)c2cccc(F)c12
InChIKey: LKQVNYVMJFTGMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 377.43, ALogP 6.3, HBA 2, HBD 0, PSA 22, QED 0.27
Compound (SMILES): Cc1nc(-c2ccc(F)c(F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: JOIVAEYUULQRLW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 354.36, ALogP 4.07, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]/c1=N/OCc1ccccc1
InChIKey: POKMILZBMYZVPY-KCYZZUKISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 521.36, ALogP -0.53, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1ccc(C(F)(F)F)cc1
InChIKey: QXPFXRATRZTZPA-AJXHCZCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 2693 nM (pChEMBL 5.570000171661377)
Descriptors: MW 519.65, ALogP 7.94, HBA 4, HBD 0, PSA 47.89, QED 0.29
Compound (SMILES): CCN1C(=O)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O
InChIKey: ZYOCOSMBXURJEZ-WZUFQYTHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.21, ALogP 3.22, HBA 5, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1cccc(C(=O)N2CCOCC2)c1
InChIKey: UCLDKIULKLDSCX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 530, ALogP 3.43, HBA 6, HBD 2, PSA 128.03, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NO)cc2)[nH]n1
InChIKey: DKULZVGJYQHINL-IAGOWNOFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by microbeta scintillation counting method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 450.5, ALogP 2.87, HBA 7, HBD 4, PSA 142, QED 0.26
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3cc(Nc4ccccc4)ncc3C(N)=O)CC2)nc1
InChIKey: DCHOIOVTXGTPJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.49, ALogP 3.27, HBA 7, HBD 3, PSA 119.96, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: YHTRBWLCGFVJPH-HMXQJACTSA-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 668.96, ALogP 7.6, HBA 5, HBD 3, PSA 121.8, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(C)C[C@@H](C)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: CQOVFYXUMLDBMQ-CTDFXDFQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 575.66, ALogP 4.11, HBA 11, HBD 0, PSA 111.22, QED 0.15
Compound (SMILES): FC(F)(F)Oc1ccc(-n2cncn2)c(-c2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIKey: JULCEJMERFVYQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.33, ALogP 3.65, HBA 9, HBD 0, PSA 97.32, QED 0.48
Compound (SMILES): CCCCc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: COTMDVGGTIZRGD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 331.81, ALogP 2.59, HBA 5, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: YCSGEEQBEJKSDK-BJIITWJBSA-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 = 11783 nM (pChEMBL 4.929999828338623)
Descriptors: MW 3452.05
Compound (SMILES): CS(=O)(=O)Nc1ccc(N2CCOCC2)c2cccnc12
InChIKey: WBKKHTCJTNQUTG-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.38, ALogP 1.44, HBA 5, HBD 1, PSA 71.53, QED 0.93
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCN(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1
InChIKey: IQTLQQJGKAUGJA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 542.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 772.9, ALogP 9.12, HBA 10, HBD 0, PSA 112.83, QED 0.08
Compound (SMILES): O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIKey: LYQKSMJPDBWJMH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 409.36, ALogP 3.34, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): C#CCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(F)cc3)c(S(=O)(=O)F)c2)cc1S(=O)(=O)C(F)(F)F
InChIKey: QJNDOGVVRBJVRJ-AREMUKBSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of recombinant human N-terminal GST-tagged Bcl-xl (1 to 209 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 815.89, ALogP 6.09, HBA 10, HBD 2, PSA 146.79, QED 0.06
Compound (SMILES): Cn1cc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cn(C)c5ccccc45)[se]3)[se]2)c2ccccc21
InChIKey: VFLHWTMBJAFPEC-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 724.61
Compound (SMILES): CCNc1cc(-c2cccnc2)ccc1C(N)=O
InChIKey: DGUCUZCQZCIVDR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 241.29, ALogP 2.28, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2cnoc12
InChIKey: MFZKTINXWPQHBG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 322.36, ALogP 3.81, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCCC(=O)NO)c1
InChIKey: GHWXGAVZLFAGAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3cccc4ccccc34)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JLMXZEINPTUISX-FAIXQHPJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 879.77, ALogP 8.37, HBA 10, HBD 2, PSA 175.94, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: VFVHUHHWMKZGBX-KNJSOUGTSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1720.02
Compound (SMILES): Cc1cc(O)c(-c2ccc([C@@H](C)N)cc2)c2c1[nH]c(=O)c1c(O)cccc12
InChIKey: SXMJKVATNLNCJY-GFCCVEGCSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 977.5 nM (pChEMBL 6.010000228881836)
Descriptors: MW 360.41, ALogP 4.09, HBA 4, HBD 4, PSA 99.34, QED 0.4
Compound (SMILES): COc1ccc2c3c(cccc13)C(=O)N(CCCNCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C2=O
InChIKey: DHUSVNUTAIMBPO-HWGAATHTSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 561.66, ALogP 0.49, HBA 10, HBD 5, PSA 157.66, QED 0.18
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cn3cc(F)c(=O)[nH]c3=O)[se]2)nn1
InChIKey: KNKZSRXKWBTYQM-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 669.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: VPYHDKJMVPUVDC-XIHTUIPDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2585.94
Compound (SMILES): CCCOC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCC2
InChIKey: BZLKDIADSIHPGV-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells assessed as activation of SEAP incubated for 24 hrs by quanti-blue SEAP assay
Measurement: EC50 = 14160 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.47, ALogP 2.58, HBA 5, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1COC(=O)N1c1cscn1)c1cccc(F)c1
InChIKey: VIOYFAYJHYKQQA-FPOVZHCZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Assay: A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132 homodimer enzyme is diluted to 0.125 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol); 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 90 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: Assay Buffer is (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA). The concentration of NADPH and alpha-ketoglutarate in the Substrate Buffer is 20 μM and 1 mM, respectively.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 564.97, ALogP 4.95, HBA 6, HBD 1, PSA 91.84, QED 0.44
Compound (SMILES): C=C(C)Cn1nc(C)c(-c2ncnc3[nH]ccc23)n1
InChIKey: AGVBYMJWMOKXLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate measured after 40 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 254.3, ALogP 2.1, HBA 5, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: CLTVCCLZSPKLRB-NRGGWPRRSA-N
Target: Leukocyte surface antigen CD47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08722
Assay: Binding affinity to CD47 in biotinylated human MEC1 cell membranes by biolayer interferometry
Measurement: Kd = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1380.75
Compound (SMILES): COCCNc1c(-c2nc[nH]c2C)nc2ccc(C(=O)OC)cn12
InChIKey: IKIJVSZQZFIWKW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 44010 nM (pChEMBL 4.360000133514404)
Descriptors: MW 329.36, ALogP 1.88, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): CS(=O)(=O)NCc1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: KUMSKEWHKYFECJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.56, ALogP 2.24, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(S(C)(=O)=O)CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)CC/C=C/CCCCS1(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KBUFEZZQKFCQEP-SGNBYVAPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 2014
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(OCC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: OZGNDAYQKLMVAW-APWZRJJASA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 514.55, ALogP 4.14, HBA 7, HBD 0, PSA 76.38, QED 0.51
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(F)nc3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: HZFXQHPLBDWPPX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 434.44, ALogP 2.09, HBA 9, HBD 3, PSA 118.24, QED 0.4
Compound (SMILES): CNS(=O)(=O)Oc1ccc(-c2sc3cc(OS(=O)(=O)NC)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: BHOIRQUXBHEQQT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS-7 cell membranes assessed as reduction in p-nitrophenol production using pNP-TMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 35 mins
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 659.81, ALogP 4.35, HBA 10, HBD 2, PSA 140.34, QED 0.2
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: CLMQDFHHJKSIMP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 6443 nM (pChEMBL 5.190000057220459)
Descriptors: MW 534.47, ALogP 4.51, HBA 7, HBD 2, PSA 123.94, QED 0.34
Compound (SMILES): O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1ccc(Cl)cc1Cl
InChIKey: IQTDGLHDJSZSCX-ZBJSNUHESA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 17990 nM (pChEMBL 4.75)
Descriptors: MW 421.31, ALogP 4.43, HBA 4, HBD 2, PSA 78.76, QED 0.47
Compound (SMILES): N[C@@H]1CCN(Cc2cc(O)c3cc(F)ccc3n2)C[C@H]1O
InChIKey: MPCFABUTRZRHBT-IUODEOHRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence method
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 291.33, ALogP 0.97, HBA 5, HBD 3, PSA 82.61, QED 0.77
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ccncc1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: IUQMWSWMAITNMI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.49, ALogP 2.68, HBA 6, HBD 3, PSA 95.59, QED 0.4
Compound (SMILES): Cc1csc(-c2cnc(N)c(/N=C/c3ccnc(NC(=O)C4CC4)c3)c2)c1
InChIKey: PAUUDXGWLDDBGV-NUGSKGIGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 377.47, ALogP 4.19, HBA 6, HBD 2, PSA 93.26, QED 0.65
Compound (SMILES): c1ccc(CN2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIKey: FWMODKNVZLANTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.5, ALogP 4.81, HBA 4, HBD 0, PSA 32.51, QED 0.49
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CC(=O)NCCNC(=O)Cc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: IXPWDDPUUFFEMJ-UIOOFZCWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in HEK293 cell assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 15 mins
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 558.72, ALogP 1.18, HBA 8, HBD 6, PSA 141.18, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)O
InChIKey: CTXDGGLWENCEDV-MUGJNUQGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to N-terminal Avitag-fused His6-tagged USP5 ZnF-UBD (unknown origin) (171 to 290 residues) labelled with 5-fluorotryptophan expressed in BL21 (DE3) Codon Plus RIL Escherichia coli incubated for 35 to 60 secs by SPR analysis
Measurement: Kd = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 670.82, ALogP -3.3, HBA 9, HBD 13, PSA 332.62, QED 0.03
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CC(O)C(F)C3)c2)nc(C(F)(F)F)c1
InChIKey: WCLUQDIEECAJLM-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 399.34, ALogP 2.51, HBA 5, HBD 2, PSA 88.68, QED 0.77
Compound (SMILES): N#CN1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3)S2(=O)=O)C1
InChIKey: GNZPLAFBDABVBX-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 368.46, ALogP 2.31, HBA 4, HBD 0, PSA 67.65, QED 0.78
Compound (SMILES): CCc1ccc(C(=O)C2CCN(C(=O)c3cccc(O)c3)CC2)cc1
InChIKey: PFCFONBPOLDVJS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 337.42, ALogP 3.69, HBA 3, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2c(N[C@@H]3CCOC3)c(=O)c2=O)cc1
InChIKey: YKALSANCPMNODD-IEZKXTBUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay
Measurement: Ki = 199.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 571.7, ALogP 2.22, HBA 9, HBD 3, PSA 134.27, QED 0.25
Compound (SMILES): COc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3nccn3c2)C2CCC2)c(Cl)c1
InChIKey: MMYWNVMJNFLRJQ-ZDZQMEADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 484.98, ALogP 6.85, HBA 4, HBD 1, PSA 63.83, QED 0.23
Compound (SMILES): COc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)cc1
InChIKey: CXYYFTUZSHYONZ-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 575.66, ALogP 3.68, HBA 8, HBD 1, PSA 85.73, QED 0.33
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCNCC2CCCCC2)c1
InChIKey: RWFLDXRPMXAIED-KOUNCHBCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 369.55, ALogP 3.67, HBA 3, HBD 2, PSA 58.36, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCCCN2CCCCC2)cc1)c1ccc(OCCCCCCN2CCCCC2)cc1O
InChIKey: NNTWFLMYYMLOEO-OQKWZONESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 590.85, ALogP 8.14, HBA 6, HBD 1, PSA 62.24, QED 0.1
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(C(N)=O)cc12
InChIKey: ISYRNSLKFLBBNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2LR receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 5561 nM (pChEMBL 5.25)
Descriptors: MW 240.27, ALogP 1.67, HBA 3, HBD 2, PSA 76.7, QED 0.71
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3cccc4ccccc34)c3ccccc23)[nH]1
InChIKey: WAXBFCITEAKKMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.54, ALogP 5.08, HBA 5, HBD 2, PSA 96.85, QED 0.38
Compound (SMILES): Nc1n[nH]c(NCc2c(Cl)cccc2Oc2cccc3ccccc23)n1
InChIKey: QAWFHNZRRCAPTH-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant LSD1/CoREST (unknown origin) incubated for 30 mins to 4 hrs by fluorescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.82, ALogP 4.6, HBA 5, HBD 3, PSA 88.85, QED 0.48
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: NEEUKYCSJKNGPX-SSDVNMTOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57