lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@@H](CO)c4ccccc4)c23)c1
InChIKey: NQAMTZUVRFRJCZ-NTCLMWMPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 533.63, ALogP 5.76, HBA 7, HBD 3, PSA 103.52, QED 0.2
Compound (SMILES): O=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cc(F)cnc2Nc2cc(F)c(N3CC4(CCCOC4)C3)cc21
InChIKey: SPYRIRSSUCUKAW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) by kinase-Glo luminescent assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 551.56, ALogP 4.84, HBA 6, HBD 1, PSA 60.94, QED 0.55
Compound (SMILES): O=C(Nc1ccon1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: WHQFFVFIMLZVJI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse N2A cells harboring NBRE by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.3, ALogP 2.64, HBA 6, HBD 1, PSA 85.32, QED 0.63
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: MLLGKYJIOWULMN-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 796.16, ALogP 5.16, HBA 7, HBD 7, PSA 216.02, QED 0.07
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(COc3ccc4c(C)c(C)c(=O)oc4c3)cc1)CC2
InChIKey: CPPMZZSHAZCFJY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.58, ALogP 5.56, HBA 6, HBD 0, PSA 61.14, QED 0.32
Compound (SMILES): COc1ccc(Cc2ccccc2)cc1[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: VXVOIJWYOSWGEA-UFABNHQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-diprenorphine from rat delta-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 432.56, ALogP 4.36, HBA 4, HBD 3, PSA 84.58, QED 0.49
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5Br)CC4)cc3)[nH]c2c1=O
InChIKey: JNKPRJLGQDTUBK-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 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 573.47, ALogP 2.76, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(Cl)c(Cl)c2)s1
InChIKey: OLULDLCUJJCASL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 397.71, ALogP 7.02, HBA 2, HBD 2, PSA 41.13, QED 0.49
Compound (SMILES): N#Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: HUZISIMTERHADL-IOSLPCCCSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.34, ALogP -2.88, HBA 12, HBD 4, PSA 212.49, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)COc2ccc3ccccc3c2)c(OC)c1
InChIKey: JCQAMWATCFSDLF-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Binding affinity to GST-tagged recombinant EPAC1 CNBD (169 to 318 residues) (unknown origin) expressed in Escherichia coli BL21 Star (DE3) incubated for 4 hrs by 8-NBD-cAMP competition binding assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 401.44, ALogP 2.74, HBA 6, HBD 1, PSA 90.93, QED 0.65
Compound (SMILES): N#Cc1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)cn1
InChIKey: LPURNEQRSBXUFH-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.4, ALogP 2.8, HBA 6, HBD 0, PSA 85.48, QED 0.8
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CC[C@@H]3CCCN3C)cc(F)c2F)c1
InChIKey: DWIFPRVVASXUJK-SFHVURJKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 35758 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.46, ALogP 4.06, HBA 3, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): COC1CCN(c2ccc(C3(c4ccsc4)CC(O)=C(Sc4ccccc4Cl)C(=O)N3)cc2)CC1
InChIKey: XYENCVBPSGNPKA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 527.11, ALogP 6.34, HBA 6, HBD 2, PSA 61.8, QED 0.39
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccnc(N3Cc4ccccc4C3)c2)C1
InChIKey: DMBLCGWOYRADPE-QGZVFWFLSA-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 333.4, ALogP 1.89, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(C2CC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CJHYEYVPXSNZNX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 469.49, ALogP 3.58, HBA 6, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): Cl.Nc1ncc(-c2cccc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1
InChIKey: UBKRXEJMPVIJAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.39, ALogP 2.85, HBA 5, HBD 2, PSA 93.77, QED 0.6
Compound (SMILES): CCSC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: AAPLOQZFUUYECE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Binding affinity to MKK7 (unknown origin) expressed in HEK293 cells assessed as dissociation constant by kinomescan method
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 232.3, ALogP 3.09, HBA 3, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): Cc1cc(N(C)c2nccc3occc23)ccc1-c1c(C)ncc2nccn12
InChIKey: LKNALLIYUNZEPZ-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 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.43, ALogP 4.92, HBA 6, HBD 0, PSA 59.46, QED 0.45
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: ZDNGJXBUEQNFBQ-ZZWBGTBQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 550.64, ALogP 3.86, HBA 8, HBD 1, PSA 123.85, QED 0.37
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: OHZDCJJHWPHZJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membrane incubated for 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 5.24, HBA 2, HBD 1, PSA 58.93, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YLYJVGXDVMNHOS-CTBXZIEYSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 3157.63
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIKey: SUEYEFQLAVPZJE-AVHZNCSWSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.38, ALogP 1.07, HBA 7, HBD 1, PSA 100.1, QED 0.81
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(OC2CCCC2)c1
InChIKey: DWEVJSOUAGYQSA-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 15 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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.43, ALogP 2.77, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCN
InChIKey: NHDPADURXRUNMM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 441.62, ALogP 2.18, HBA 8, HBD 2, PSA 82.78, QED 0.68
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1cccnn1
InChIKey: DFVAHUXIKJKRTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.18, ALogP 2.74, HBA 5, HBD 1, PSA 70.48, QED 0.92
Compound (SMILES): CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(OC)cc1
InChIKey: LAVOKBSCOSIGER-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to recombinant His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells by microscale thermophoresis analysis
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 485.97, ALogP 5.94, HBA 4, HBD 1, PSA 74.76, QED 0.38
Compound (SMILES): Cn1cc(-c2cc(F)c(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)cn1
InChIKey: BBLAMPVZCJAERV-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 331.33, ALogP 1.65, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): Nc1ncnn2c(-c3cccc(C(=O)N4CCCC4)c3)cc(-c3ccnn3C3CCCCC3)c12
InChIKey: RGEPZKSSSWMWBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression of CD86 expression after 18 hrs by FACS analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 455.57, ALogP 4.58, HBA 7, HBD 1, PSA 94.34, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3cccc(Cl)c32)cc1
InChIKey: GAIGKUDLNACOSE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.87, ALogP 5.26, HBA 4, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): NC(=O)C[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DMUCXJYHWJTTQK-VLCRHTCISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer after 30 mins in presence of Triton-X-100 by scintillation counting method
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 503.56, ALogP 0.09, HBA 5, HBD 7, PSA 201.98, QED 0.15
Compound (SMILES): COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
InChIKey: DZGZZYZUXFBJLY-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.61, ALogP 2.99, HBA 9, HBD 3, PSA 116.23, QED 0.35
Compound (SMILES): Cc1cc(-c2cccnc2)nn(-c2ccc(S(N)(=O)=O)cc2)c1=O
InChIKey: CXRDMENMZMEEEV-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 342.38, ALogP 1.25, HBA 6, HBD 1, PSA 107.94, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: RERFKFYMYKTFND-DCTWAECPSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate at pH 7.2 and 298 K measured every 60 secs for 600 secs
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 1525.73
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1nc2ccccc2s1
InChIKey: IUAGYYVENJFHQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 308.41, ALogP 4.1, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CN1CCC(Nc2cc(Cl)nn3c(-c4ccc5[nH]c(Nc6ccccc6)nc5c4)cnc23)CC1
InChIKey: JRIQEMVMALSXHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 472.98, ALogP 5.18, HBA 7, HBD 3, PSA 86.17, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)no1
InChIKey: FJCVQMSTNYMHPK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.47, ALogP 4.35, HBA 7, HBD 2, PSA 123.67, QED 0.44
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3ccc(C(F)(F)F)cc3)cc12
InChIKey: QKAAKWXFXXSWER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.33, ALogP 3.4, HBA 6, HBD 0, PSA 82.17, QED 0.49
Compound (SMILES): c1nc(N2CCC(N3CCCCC3)CC2)c2ccn(CCN3CCOCC3)c2n1
InChIKey: UDHBGRHEZWDDIL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cell membranes by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.56, ALogP 2.22, HBA 7, HBD 0, PSA 49.66, QED 0.77
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)c12
InChIKey: JFLHOEAKUBGSFZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.9, ALogP 4.64, HBA 4, HBD 4, PSA 112.9, QED 0.29
Compound (SMILES): CCCn1nc(O)c(CC(N)C(=O)O)n1
InChIKey: FGCRXYQHIDORDD-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA2(R) expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.22, ALogP -0.65, HBA 6, HBD 3, PSA 114.26, QED 0.6
Compound (SMILES): N#Cc1ccc(C2Cn3c(=O)c(C(=O)NCC(=O)O)c(O)c4cc(OC(F)(F)F)cc(c43)O2)cc1
InChIKey: WKLDLAIFXJRTMG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 489.36, ALogP 2.43, HBA 8, HBD 3, PSA 150.88, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BYLQOZZYBZTSIB-GIHRPWDCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Competitive displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells using 2 nM [3H]-NMS after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 732.93, ALogP 2.3, HBA 8, HBD 8, PSA 227.87, QED 0.06
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cccc(Cl)c5F)cc4)c12)CCC3
InChIKey: YTTFRVTVYMGLCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 435.89, ALogP 4.47, HBA 5, HBD 2, PSA 85.83, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(c2ccc(F)cc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: QSTSTVHFXANQAG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523.52, ALogP 4.89, HBA 6, HBD 1, PSA 97.83, QED 0.39
Compound (SMILES): Cc1ccc(C[C@H](N)/C(F)=C/CC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: DFWIXKCWCXEEET-MFMYLMPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in CHO cells
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 554.66, ALogP 2.57, HBA 5, HBD 5, PSA 150.62, QED 0.23
Compound (SMILES): COc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)/C=C/C(=O)c1ccc(C)cc1)C1CCCCC1
InChIKey: GAIRAQHWWXYQQO-QURGRASLSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 516.68, ALogP 6.09, HBA 4, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): CCCCC/C=C/C(=O)CCCCCCCC(=O)O
InChIKey: UNUKMHHAQBXDMO-FMIVXFBMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human PPARgamma LBD (205 to 505 residues) expressed in African green monkey COS-1 cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 268.4, ALogP 4.51, HBA 2, HBD 1, PSA 54.37, QED 0.39
Compound (SMILES): CC(C)CNC(=O)n1c(=O)oc2cc(C3CCN(C)CC3)ccc21
InChIKey: AYXQGWOLRJUITD-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.42, ALogP 2.62, HBA 5, HBD 1, PSA 67.48, QED 0.94
Compound (SMILES): C[C@H]1CO[C@H](c2ccc(N)nc2)CN1CC1CC1CNC(=O)c1cc2ccccc2[nH]1
InChIKey: QKMCUEOKZNEZFG-FIHHNCHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.53, ALogP 2.97, HBA 5, HBD 3, PSA 96.27, QED 0.57
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(Br)c1)[C@H](CC)C(=O)N2C
InChIKey: KPXMSUZHJCHOTN-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) by isothermal calorimetry
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 593.57, ALogP 5.95, HBA 7, HBD 1, PSA 73.83, QED 0.35
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CCCN)c4ccccc43)CC2)CC1.Cl.Cl
InChIKey: DSHIIQHRAOIFQU-DBEIMXIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 381.61, ALogP 5.38, HBA 3, HBD 1, PSA 34.19, QED 0.73
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc(-c3cc4c(ccc5ccccc54)oc3=O)cc2)nn1
InChIKey: CTMWVMZGAHRITN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 3 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 68600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 628.82, ALogP 7.39, HBA 9, HBD 1, PSA 99.25, QED 0.06
Compound (SMILES): COC(=O)c1ccc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)c(NCc3ccccc3)n2c1
InChIKey: XAPJUVLYEWFXSR-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 = 415.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 550.64, ALogP 5.9, HBA 8, HBD 1, PSA 94.7, QED 0.25
Compound (SMILES): CC(C)CCc1c(OCCCOc2cccc(/C=C/C(=O)NO)c2)ccc2c1OC(=O)CC2
InChIKey: KCEGWSHXYKRAFC-MDWZMJQESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Boc Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 12.14 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.54, ALogP 4.49, HBA 6, HBD 2, PSA 94.09, QED 0.13
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(F)(F)F)c3)ccc21
InChIKey: XGQMAQHQMRPRKK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) transfected in HEK293/TREx cells assessed as reduction of rise in intracellular Ca2+ concentration after 60 to 80 mins by Fluo4 cell-based fluorescence assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.47, ALogP 4.24, HBA 6, HBD 1, PSA 73.46, QED 0.43
Compound (SMILES): Cc1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1
InChIKey: UDTUCCXZNVRBEJ-PBVFJORSSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 354.31, ALogP -0.97, HBA 9, HBD 6, PSA 160.82, QED 0.4
Compound (SMILES): CCCNNC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: QDBUPYIRFBUJSV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 124.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 305.42, ALogP 3, HBA 3, HBD 3, PSA 70.23, QED 0.43
Compound (SMILES): CN(C)c1ncc(-c2ccc(O)cc2)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: JUSSLCLDOMYWPZ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human full length TNIK(1-1360)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubated for 30 mins followed by substrate addition and measured after 120 mins by ADP-Glo Reagent based method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.46, ALogP 3.59, HBA 5, HBD 1, PSA 70.5, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(F)cc2)cc1
InChIKey: CRRNQUILJLKVMZ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 566.03, ALogP 5.85, HBA 4, HBD 3, PSA 111.73, QED 0.21
Compound (SMILES): O=C(CN1CCCCC1)Nc1n[nH]c2ncccc12
InChIKey: PNRDLRAHZFTBEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 259.31, ALogP 1.38, HBA 4, HBD 2, PSA 73.91, QED 0.87
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3cccc(Cl)c3)cc21
InChIKey: VGTGGHWSTHBVTR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 313.79, ALogP 3.44, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2C(=O)NC(=O)C23CCCc2ccccc23)cc1
InChIKey: XSTOJSNXCJOZLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured for 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 68240 nM (pChEMBL 4.170000076293945)
Descriptors: MW 398.48, ALogP 3.28, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CS)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](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: KENMEXQKBOURRV-RDNNOHJCSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1741.98
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)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](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: RRKVXHDXOFUAKF-BXHMVJGWSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1748.92
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2ccccc2F)n1
InChIKey: IUQZTKCWPJKKDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 325.35, ALogP 3.31, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CC(c1ccc2c(c1)OCCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: IDXCWZOBNMPRRG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 379.46, ALogP 3.5, HBA 5, HBD 1, PSA 59.49, QED 0.76
Compound (SMILES): CSc1c(NS(=O)(=O)c2cccs2)cc(O)c(O)c1/C=C/C(=O)O
InChIKey: JQYSICRLEJDGSG-SNAWJCMRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT PH-domain (unknown origin) at 0.01 to 50 uM by SPR spectroscopy
Measurement: Kd = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 387.46, ALogP 2.78, HBA 7, HBD 4, PSA 123.93, QED 0.26
Compound (SMILES): CO[C@H]1CSC(N)=N[C@]1(C)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
InChIKey: MUPBDTQMTBLIBE-KBXCAEBGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.45, ALogP 2.47, HBA 8, HBD 2, PSA 111.72, QED 0.73
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)c1cccc2[nH]c3ccccc3c12
InChIKey: MXJRVEPRXNSZKO-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 376.46, ALogP 4.03, HBA 4, HBD 3, PSA 66.51, QED 0.41
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CCc1cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c12
InChIKey: OYZXDVPSGCKVOQ-UQBPGWFLSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.54, ALogP 4.84, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): [2H]C([2H])([2H])c1cnc(Cc2nc3cnc4ccc(Cl)cc4c3n2[C@@H]2CCO[C@H](C)C2)cn1
InChIKey: YYSUHJMDOKKANR-VEDWFQBFSA-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 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 407.91, ALogP 4.67, HBA 6, HBD 0, PSA 65.72, QED 0.49
Compound (SMILES): CCCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: FZLOLDICIGXTSC-SNYZSRNZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-diprenorphine from rat delta-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 446.59, ALogP 4.57, HBA 4, HBD 3, PSA 84.58, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GKDWRERMBNGKCZ-RNXBIMIWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 2098.24
Compound (SMILES): O=C1NC(=O)C2(CCCc3ccccc32)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: HFXHDSJNJKVJNB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in rat erythrocytes assessed as reduction in sorbitol accumulation incubated for 3 hrs in presence of 28 mM glucose by gas chromatographic analysis relative to control
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 374.39, ALogP 2.3, HBA 4, HBD 1, PSA 83.55, QED 0.82
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-n2cccn2)c1
InChIKey: RTAIDSNRSGJQHT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant KAT6A (unknown origin) expressed in C57BL/6 mouse embryonic fibroblasts assessed as reduction in cell proliferation supplemented with fresh medium containing compounds every 48 hrs after for 168 hrs under low oxygen condition
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 360.37, ALogP 1.63, HBA 5, HBD 2, PSA 93.09, QED 0.68
Compound (SMILES): CN(Cc1ccc2nsnc2c1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: JCJKHVGXFPLXMA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.47, ALogP 4.33, HBA 7, HBD 0, PSA 67.69, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1
InChIKey: OEFACFUDHKSGKA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) using 1 mM glutamine as substrate preincubated for 10 mins by resorufin dye based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 568.56, ALogP 3.93, HBA 8, HBD 2, PSA 120.14, QED 0.25
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XNIHSNZTKXNOGK-CLRRHZRJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 56.95, QED 0.64
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccccn3)cn2)C1
InChIKey: FJAKNGKONIPPPQ-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 1.43, HBA 5, HBD 1, PSA 81.91, QED 0.87
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: WUHOQZCJWKCYCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 495.59, ALogP 6.82, HBA 6, HBD 1, PSA 78.85, QED 0.26
Compound (SMILES): C[C@@H](CSc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NC(=O)CS(N)(=O)=O
InChIKey: KTJVHNUCGOZHOL-ZETCQYMHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 24 hrs by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 511.36, ALogP 1.1, HBA 9, HBD 4, PSA 172.8, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccc(F)c(F)c2)cc1
InChIKey: SWAZIHDLTQUDCS-FQEVSTJZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 524.59, ALogP 1.77, HBA 5, HBD 4, PSA 133.47, QED 0.35
Compound (SMILES): O=C1[C@@H]2CC=CC[C@@H]2C(c2ccc(O)c(O)c2)=NN1C1CCN(c2ncnc3ccsc23)CC1
InChIKey: PBCSRFUCQOTNBU-ZWKOTPCHSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 475.57, ALogP 3.9, HBA 8, HBD 2, PSA 102.15, QED 0.44
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@@H](C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: LGHFURZJMBZNQG-QFIPXVFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 673.64, ALogP 8.51, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1
InChIKey: JWQWIHXBHQECLZ-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 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 386.5, ALogP 4.91, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N1CCOCC1
InChIKey: JLBMVGMULMUXNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.37, ALogP 2.59, HBA 4, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCNC(=O)C3C(C(=O)O)C(C(=O)O)C3C(=O)O)CC2)n1
InChIKey: CZCGARLOFSDTBA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to wild-type human partial length SRC (L240 to L536 residues) expressed in bacterial expression system by TR-FRET assay
Measurement: Ki = 0.925 nM (pChEMBL 9.029999732971191)
Descriptors: MW 789.27, ALogP 2.2, HBA 14, HBD 6, PSA 245.74, QED 0.1
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIKey: BLVMGNGXAWHZQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 492.62, ALogP 5.27, HBA 5, HBD 1, PSA 62.51, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1.Cl
InChIKey: FMHIVIJVVYYSRN-JCOPYZAKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N)nc3c2CCCC3C)cc1
InChIKey: OYWOVXNGMWPCDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 269.35, ALogP 3.17, HBA 4, HBD 1, PSA 61.03, QED 0.91
Compound (SMILES): O=C(c1cc(-c2cn[nH]c2)on1)N1CCC(Cc2ccc(Cl)cc2)CC1
InChIKey: BDRPTPAJFFFIHV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.84, ALogP 3.81, HBA 4, HBD 1, PSA 75.02, QED 0.76
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4CC(=O)O)cc3)c2c(=O)[nH]1
InChIKey: FDEJWGPULAIBRF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.43, ALogP 2, HBA 6, HBD 6, PSA 191.26, QED 0.24