lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: GOCFKZUCIZRVFF-VCAMNPENSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 120.34 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.52, ALogP -1.52, HBA 7, HBD 4, PSA 157.44, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1)C1CC1
InChIKey: QVIIMXQIBJRPFS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.41, ALogP 4.44, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(O)cc1)c1sc(=O)n(C)c1-2
InChIKey: UZCVEDFYQWREOP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 520.01, ALogP 5.4, HBA 7, HBD 2, PSA 92.92, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(C2=C(c3cn(C(C)C)c4ncccc34)C(=O)NC2=O)c1
InChIKey: HYXVMNLWWAKFJM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 400.44, ALogP 3.31, HBA 5, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)NC[C@H](CC(F)(C(=O)O)C(=O)O)OC
InChIKey: MPOAHBXHBCFOJL-QWUACUGRSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.57, ALogP 4.64, HBA 4, HBD 3, PSA 112.93, QED 0.14
Compound (SMILES): c1cn2cc(-c3ccc4cc[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: PFEVMYPNBURSRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.56, ALogP 4.14, HBA 7, HBD 2, PSA 73.72, QED 0.41
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N
InChIKey: OBKBMFMBHWUYHS-BBMPLOMVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 551.7, ALogP 3.78, HBA 8, HBD 0, PSA 88.83, QED 0.41
Compound (SMILES): O=C(c1ccc2c(cnn2-c2ccccc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIKey: JKVNJLHMXDGKCY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 472.57, ALogP 2.76, HBA 7, HBD 0, PSA 74.57, QED 0.46
Compound (SMILES): CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)N(C)CCCCCCOc2ccc(C)cc2C(=O)N1C
InChIKey: DCBRXNQJGVHYQZ-URXFXBBRSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Human respiratory syncytial virus A2 Fusion protein expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 519.69, ALogP 4.19, HBA 8, HBD 1, PSA 92.23, QED 0.54
Compound (SMILES): CN(C)c1cc(-c2ccncc2)c(-c2ccc3ccccc3c2)nn1
InChIKey: ODFGOBPLQKLCRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.4, ALogP 4.42, HBA 4, HBD 0, PSA 41.91, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1c[nH]c2ccccc12
InChIKey: DCMGBSFQWSUWCW-UHSQPCAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 2 mins followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 558.75, ALogP 5.7, HBA 5, HBD 3, PSA 96.11, QED 0.21
Compound (SMILES): O=C(O)c1cn(Cc2ccc(O)c(O)c2)c2ccccc2c1=O
InChIKey: NPTSZRQFPQUMMM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.29, ALogP 2.16, HBA 5, HBD 3, PSA 99.76, QED 0.64
Compound (SMILES): Cc1nn(-c2ccccc2F)c2ncc(C(=O)c3ccccc3O)cc12
InChIKey: BYIZRXFIVVRHIL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.35, ALogP 3.8, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C(F)(F)F)C(=O)[C@@]1(C)CO1
InChIKey: HVPKQMQDHYGYDU-XNCCSTQDSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 130.53 nM (pChEMBL 6.880000114440918)
Descriptors: MW 568.59, ALogP 1.27, HBA 6, HBD 3, PSA 137.21, QED 0.33
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1cccc(Cl)c1)O[C@H]1CN2CCC1CC2
InChIKey: OUUOAZNFNHOROT-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 374.84, ALogP 4.79, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=S(=O)(Nc1cn(CC2CCCC2)cn1)c1cc(Br)cc(Cl)c1O
InChIKey: JCNFDVNFZYOCKC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 434.74, ALogP 4, HBA 5, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NCCC(=O)Nc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C
InChIKey: MJFPMPXJFOVFRK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 132.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 703.76, ALogP 3.83, HBA 8, HBD 3, PSA 174.26, QED 0.22
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3CCN(S(=O)(=O)c4ccccc4)C[C@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: KDSBEDWVRJKILQ-FYYLOGMGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 511.65, ALogP 1.96, HBA 5, HBD 3, PSA 114.61, QED 0.43
Compound (SMILES): O=C(O)C1=C(c2ccc(O)c(Br)c2)C(=O)C(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)C1=O
InChIKey: BVAHAHFXFIQVOP-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhydrazone formation using M threo-DL(+)isocitrate as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 810.87, ALogP 6.59, HBA 6, HBD 4, PSA 132.13, QED 0.17
Compound (SMILES): O=C(/C=C/c1cccs1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: PZAWSKVGWFMWJE-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 291.28, ALogP 2.96, HBA 6, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)NCc1cccs1
InChIKey: YNATWURKZIGLQH-BTQNPOSSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.25, ALogP 3.24, HBA 3, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(OCCN(C)C)cc1
InChIKey: YGXDZVIEPJBYIX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 71.16 nM (pChEMBL 7.150000095367432)
Descriptors: MW 454.53, ALogP 3.26, HBA 9, HBD 2, PSA 109.94, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4c(C)cc(C)cc4C)cccn23)cn1.Cl
InChIKey: QUEDHHPCKQJJHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.54, ALogP 4.96, HBA 5, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(-c2cn(Cc3cccc4ccccc34)cc2-c2ccc(OCC(=O)Nc3ccccc3)cc2)n[nH]1
InChIKey: YRDVUHPCYTZSLS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 570.65, ALogP 6.94, HBA 6, HBD 2, PSA 98.24, QED 0.17
Compound (SMILES): N[C@]1(C(=O)O)[C@@H](CCCB(O)O)C[C@H]2NCC[C@H]21
InChIKey: IUORKOUJXQVWSD-YSSBGUOXSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 256.11
Compound (SMILES): COCCn1cc(-c2cnc(N)c(OC(C)c3cc(F)ccc3Cl)c2)cn1
InChIKey: ALFAMSOWGZNZJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.85, ALogP 4.11, HBA 6, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): Cl.Fc1ccc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)cn1
InChIKey: NCBVQDKXLNOBSE-QVUDESDKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 208.24, ALogP 1.35, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: CVKFBMDIFQZTBS-JYJNAYRXSA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 415.54, ALogP -1.28, HBA 6, HBD 5, PSA 153.86, QED 0.24
Compound (SMILES): Cn1cc(-c2ccc3c(C(=O)C(NCCc4ccc(C#N)cc4)c4ccccc4)n[nH]c3c2)cn1
InChIKey: ORJSKSPGDZAPOU-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460.54, ALogP 4.59, HBA 6, HBD 2, PSA 99.39, QED 0.33
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(OC4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: IGWDSVRQGPGZSY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.54, ALogP 4.88, HBA 6, HBD 1, PSA 61.84, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)B(O)OCC4)ncc2C(F)(F)F)c1
InChIKey: ZSNQHZKOLDPDCV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 (871 to 1187 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.23
Compound (SMILES): C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: JAMPNBVMBIYBGJ-JFAMYKFUSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 507.8, ALogP 7.13, HBA 3, HBD 3, PSA 52.49, QED 0.27
Compound (SMILES): Cn1nc2c(c1[C@H]1Cc3cc(Cl)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c3O1)CNCC2
InChIKey: PPORELYPKPTZHG-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 534.04, ALogP 4.32, HBA 8, HBD 1, PSA 89.35, QED 0.39
Compound (SMILES): CCCCCCCCN(CCCCCCCC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: CLZOLSSCBUWCBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 209.3 nM (pChEMBL 6.679999828338623)
Descriptors: MW 585.9, ALogP 7.32, HBA 4, HBD 1, PSA 83.71, QED 0.14
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@H](O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: JPHLDDSUSRNDBV-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 539.08, ALogP 6.91, HBA 5, HBD 1, PSA 65.72, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(C3CCCCC3)o2)cc1
InChIKey: WBAWCCXABAWXMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 33.67 nM (pChEMBL 7.46999979019165)
Descriptors: MW 307.38, ALogP 2.43, HBA 5, HBD 1, PSA 99.08, QED 0.94
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2cccc(C)c2)cc(OC)c1OC
InChIKey: KIYLFIBQEKHGBK-DKUWSORSSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 481.59, ALogP 3.77, HBA 6, HBD 2, PSA 89.13, QED 0.6
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](SC(C)=O)C4)cc(C)nn23)cc1OC
InChIKey: NWIDGQWNWCEROA-QGZVFWFLSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.54, ALogP 3.89, HBA 8, HBD 0, PSA 68.96, QED 0.61
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(OC)c24)C3)C[C@@H]1CC#N
InChIKey: RUPCTBLXDABNHV-DQEYMECFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 581.72, ALogP 3.79, HBA 9, HBD 0, PSA 98.06, QED 0.37
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: ABVHNMFEMUKKFS-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 379.74, ALogP 3.59, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)c1cccc(CO[N+](=O)[O-])c1
InChIKey: YVKSXFJCWIFFIE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 397.48, ALogP 3.08, HBA 5, HBD 1, PSA 84.71, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C(\C)c2nc3ccccc3o2)cc1
InChIKey: RAUJPGKGICVRNV-WOJGMQOQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 345.38, ALogP 2.54, HBA 6, HBD 1, PSA 93.79, QED 0.57
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1cccc2ccccc12
InChIKey: UJJQSJGABQDJMQ-WIOXQITCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.54, ALogP 4.21, HBA 7, HBD 0, PSA 66.46, QED 0.41
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c2ncccc12
InChIKey: PGZSDBAKIPEVMI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (unknown origin) in HEK293 cells cotransfected with eGFP by flow cytometry based mCherry reporter gene analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 298.3, ALogP 0.35, HBA 5, HBD 3, PSA 114.18, QED 0.55
Compound (SMILES): Cn1nnc2ccc3c(NCc4ccc(C(C)(C)O)cc4)ncnc3c21
InChIKey: XQBIHYUARZJBEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1719 nM (pChEMBL 5.760000228881836)
Descriptors: MW 348.41, ALogP 2.75, HBA 7, HBD 2, PSA 88.75, QED 0.59
Compound (SMILES): COc1cc2ccnc([C@]3(C)OC(=O)c4c3ccc(OC)c4OC)c2cc1OC
InChIKey: WEIMSZGIAOAYGZ-JOCHJYFZSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1 using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 3.7, HBA 7, HBD 0, PSA 76.11, QED 0.61
Compound (SMILES): O=C(CCCCCc1ccccc1)N[C@H]1CC[C@H](O)CC1
InChIKey: SUKXKLNDBLNTSW-QAQDUYKDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.42, ALogP 3.21, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(NC(=O)CC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: UWXKJQJLCPNMJD-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 649.52, ALogP 5.02, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: YDROIBCJDODICK-ZXRKZBAXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 677.83, ALogP 2.24, HBA 7, HBD 5, PSA 189.23, QED 0.12
Compound (SMILES): NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HFSCDSCYHAJXCU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 406.53, ALogP 3.76, HBA 4, HBD 2, PSA 78.67, QED 0.72
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2-c2cccn2C)C1
InChIKey: PNJROLLRVMVIDM-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 254.38, ALogP 3.11, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(F)c2)c1=O
InChIKey: SOWVDCLOZSZVAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.36, ALogP 1.29, HBA 4, HBD 2, PSA 80.2, QED 0.86
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: FADNWJRFLMADLD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 781.08, ALogP 7.81, HBA 6, HBD 1, PSA 66.25, QED 0.08
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: JOCZLXXGQVICFM-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 667.51, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCCNC4CCN(Cc5ccccc5)CC4)cc3)s2)cc1OC
InChIKey: XCRVIFAAZDWYCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P32750
Assay: Inhibition of dog serum BChE using butrylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 614.81, ALogP 6.42, HBA 8, HBD 2, PSA 84.95, QED 0.15
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(Cl)cccc3s2)cc(OC)c1OC
InChIKey: MRQNGMOMCQMMDB-NNZMDNLPSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 516.06, ALogP 5.29, HBA 7, HBD 1, PSA 72.92, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1cc(Cl)ccn1
InChIKey: FPXOZKOMBWTTDA-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.82, ALogP 3.87, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): COc1cccc(C(=O)O)c1OCCc1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(C)C)c1
InChIKey: KXSZMPGKDDBJRE-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.53, ALogP 5.2, HBA 5, HBD 2, PSA 91.01, QED 0.49
Compound (SMILES): O=[N+]([O-])C1C(Cc2c[nH]cn2)NC2(c3ccccc3-c3nc4ccccc4nc32)C1c1ccc(Cl)cc1
InChIKey: ZHRHYPNZCNMJJN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 21620 nM (pChEMBL 4.670000076293945)
Descriptors: MW 508.97, ALogP 4.87, HBA 6, HBD 2, PSA 109.63, QED 0.26
Compound (SMILES): Nc1nc(NCC2CCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: UQWRJYJCAOENJM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241383 from human A2AR expressed in CHO cells by competitive binding assay
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.65, ALogP 2.34, HBA 11, HBD 4, PSA 182.36, QED 0.26
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ncn(-c3ccc(F)cn3)c2=O)c1
InChIKey: GFBOHJMHIJWVSG-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 464.46, ALogP 1.35, HBA 10, HBD 0, PSA 112.96, QED 0.44
Compound (SMILES): C=CCOc1c(OC)cc2c3c1-c1cc(N(C)C)ccc1CC3N(C)CC2
InChIKey: MGBWCKIKJLOGGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 364.49, ALogP 4.08, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): Cc1ccc(Cn2c(=O)sn(-c3cccc4ccccc34)c2=O)cc1
InChIKey: CDDDADPSJJLTQD-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 348.43, ALogP 3.57, HBA 5, HBD 0, PSA 44, QED 0.57
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)N[C@H]3Cc4cn(nn4)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: KCIVTQZEAXZEPQ-YQNAEXRPSA-O
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1471.76
Compound (SMILES): O=c1sn(-c2cccc3c2OCO3)c(=O)n1Cc1ccccc1
InChIKey: FFSPYJHPPKFSMS-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 328.35, ALogP 1.84, HBA 7, HBD 0, PSA 62.46, QED 0.74
Compound (SMILES): Cc1ccc(-c2ncnc(NC3CCc4nc(N)sc4C3)c2O)cc1
InChIKey: VSILXMCTEXYHKR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated factor X (unknown origin) using CH3O-CO-D-CHG-Gly-Arg-pNA-AcOH as substrate by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.45, ALogP 3.17, HBA 7, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CC3CCN(CCN)CC3)c2n1.Cl
InChIKey: MPHBJLNAPMODRW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 363.47, ALogP 0.55, HBA 8, HBD 3, PSA 128.08, QED 0.58
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
InChIKey: GKQSHKLDFZHZNL-BBRMVZONSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 658.69, ALogP 5.02, HBA 7, HBD 3, PSA 128.7, QED 0.31
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)NC[C@H]3CCCN3C)cc2c1
InChIKey: FYMCVLGQQUJCDI-KJWPAHLWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 0.455 nM (pChEMBL 9.34000015258789)
Descriptors: MW 523.66, ALogP 2.11, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: OFTCQOAUGKRHIY-GKXKVECMSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 678.8, ALogP -1.55, HBA 8, HBD 13, PSA 316.23, QED 0.04
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)NC2CCC2)nn1CC(C)C
InChIKey: NZXGOPAQGRBHOB-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 518.66, ALogP 4.62, HBA 6, HBD 2, PSA 94.48, QED 0.36
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1cccs1
InChIKey: OAYCFCHPFJISBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 347.35, ALogP 2.77, HBA 7, HBD 2, PSA 116.27, QED 0.5
Compound (SMILES): CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)N(C)CCCOc2ccc(C)cc2C(=O)N1C
InChIKey: JNVKHGCTAKXYOJ-RXVVDRJESA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Human respiratory syncytial virus Fusion protein D486N mutant expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.61, ALogP 3.02, HBA 8, HBD 1, PSA 92.23, QED 0.61
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccccc2)CO1.[I-]
InChIKey: GVMIRORNTIIECQ-DTPOWOMPSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cc(F)ccc3F)CC2)n[nH]1
InChIKey: ASVZQYIAFUSIAY-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full length recombinant C-terminal His-taged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N''-diacetylchitotrioside as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 446.93, ALogP 4.03, HBA 5, HBD 2, PSA 74.07, QED 0.57
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)C(F)(F)F)cc1
InChIKey: KXBKTRIYEOEIHJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 268.23, ALogP 3.79, HBA 2, HBD 2, PSA 40.46, QED 0.87
Compound (SMILES): CCCCNC(=O)C([C@H]1O[C@@H]1c1ccccc1)N(C(=O)c1ccc(I)cc1)C(C)(C)C
InChIKey: HEPKYIMUGSVNBR-HRUVVLKGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity to recombinant human cathepsin K
Measurement: Ki = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 534.44, ALogP 4.96, HBA 3, HBD 1, PSA 61.94, QED 0.3
Compound (SMILES): CC1CCCN1c1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F
InChIKey: KGOIBABWCFAULY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.36, ALogP 3.33, HBA 5, HBD 2, PSA 84.14, QED 0.87
Compound (SMILES): Cc1ccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)cc1S(N)(=O)=O
InChIKey: OMFZBYYCPKSMSA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in mouse NIH/3T3 cells by cell-based luciferase assay
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.57, ALogP 4, HBA 8, HBD 2, PSA 121.36, QED 0.54
Compound (SMILES): Nc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: BEIVSSVOAYGNSA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 288.15, ALogP 3.57, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2n1)NO
InChIKey: QMKQQRSNQKDANL-XCVCLJGOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic-(RHKKAc) as substrate by fluorescence assay
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 351.32, ALogP 3.45, HBA 6, HBD 2, PSA 114.59, QED 0.31
Compound (SMILES): N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccncc1
InChIKey: UKRAFBUIXXPTFI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in TNF alpha level preincubated for 1 hr followed by addition of monosodium urate crystals further incubated for 16 hrs and measured post monosodium urate crystals addition 1 hr by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.46, ALogP 3.1, HBA 5, HBD 2, PSA 107.24, QED 0.8
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C#N)cc(OC)c1F
InChIKey: OVAAGWFAUDJCKW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 418.47, ALogP 3.85, HBA 6, HBD 1, PSA 70.41, QED 0.68
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cocn2)n2c(nc3ccccc32)N1
InChIKey: WHIVUUFIGSWFFX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) expressed in insect cell microsomes using dibenzylfluorescein substrate by fluorescence based assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 338.37, ALogP 3.26, HBA 7, HBD 1, PSA 82.18, QED 0.74
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2ccccc2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: DHHJVKCNCRIXRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 486.52, ALogP 5.92, HBA 3, HBD 3, PSA 82.8, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: FVKDIKUTAQWUAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 418.43, ALogP 0.84, HBA 6, HBD 1, PSA 143.92, QED 0.58
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCN1CCc2nc[nH]c2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: BIIQDJBXWCGTLZ-UHFFFAOYSA-M
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombinant H3R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.63, ALogP 4.56, HBA 3, HBD 1, PSA 39.04, QED 0.41
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@H](C(=O)O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: XUVGXIRFSMZJHA-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human C-terminal Ig-Fc-tagged PD1 (Leu25 to Gln167 residues) expressed in HEK293 cells/human C-terminal epitope-His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction preincubated for 15 mins with PDL1 followed by PD1 addition and measured after 15 mins by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 625.12, ALogP 7.02, HBA 7, HBD 1, PSA 101.25, QED 0.2
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)cc(C)c1O
InChIKey: RMKFZDUUJFWPFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.4, ALogP 4.33, HBA 6, HBD 2, PSA 86.24, QED 0.57
Compound (SMILES): CONC(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1
InChIKey: HBECBMVZZAFGQI-MOPGFXCFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)/Bid interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 313.44, ALogP 4.53, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@H]1CC
InChIKey: CQMOVLILPICCQB-RTBURBONSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 10246 nM (pChEMBL 4.989999771118164)
Descriptors: MW 397.91, ALogP 4.75, HBA 3, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: VPHWJWWRIXCKKS-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full length recombinant C-terminal His-taged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N''-diacetylchitotrioside as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.4, ALogP 4.41, HBA 5, HBD 2, PSA 74.07, QED 0.56
Compound (SMILES): COc1cccc(SC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1
InChIKey: LMYHLCLZWOIUDH-QATBIIFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: [35S] GTPgammaS Binding Assays: Compounds were loaded in a 384 Falcon v-bottom plate (0.5 ul/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG3-Gal5-bla HEK293T cells (EDG3 equivalent S1P3) were added to the compound plate (40 ul/well, final protein 3 ug/well) with MULTIDROP. [35S] GTP (1250 Ci/mmol, Perkin Elmer) was diluted in assay buffer: 20 mM HEPES, pH7.5, 10 mM MgCl2, 150 mM NaCl, 1 mM EGTA (ethylene glycol tetraacetic acid), 1 mM DTT (Dithiothreitol), 10 uM GDP, 0.1% fatty acid free BSA, and 10 ug/ml Saponin to 0.4 nM. 40 ul of the [35S] GTP solution was added to the compound plate with a final concentration of 0.2 nM. The reaction was kept at room temperature for 45 min. At the end of incubation, all the mixtures in the compound plate were transferred to Millipore 384-well FB filter plates via the VELOCITY11 Vprep liquid handler. The filter plate was washed with water 4 times by using the manifold Embla plate washer and dried at 60° C. for 45 min. MicroScint 20 scintillation fluid (30 ul) was added to each well for counting on the Packard TOPCOUNT. EC50 is defined as the agonist concentration that corresponds to 50% of the Ymax (maximal response) obtained for each individual compound tested.
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 477.56, ALogP 4.67, HBA 5, HBD 3, PSA 102.01, QED 0.38
Compound (SMILES): c1cc2c3c(c1)CNCCN3CCC2
InChIKey: BBFXEOWPELWKIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 188.27, ALogP 1.54, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): CCCCN1C(=O)C(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)=C(O)C2C1C=NN2C
InChIKey: LUXIWVHOAHXZNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB2R expressed in HEK293 cell membranes
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 416.52, ALogP 1.31, HBA 6, HBD 3, PSA 105.47, QED 0.59
Compound (SMILES): NCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: MBVQFOBJPKXUNF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human HeLa cells
Measurement: EC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 267.29, ALogP 1.37, HBA 4, HBD 2, PSA 88.84, QED 0.88
Compound (SMILES): C=C[C@H](C)c1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: UXKWIGGELSTRMR-INIZCTEOSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 2.43, HBA 6, HBD 1, PSA 53.4, QED 0.8
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIKey: CWZXUVBWSQHAQX-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.77, ALogP 3.16, HBA 2, HBD 1, PSA 46.17, QED 0.83