lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3cncc(F)c3)nn1)CCC2
InChIKey: OJYZCOONAYUXGK-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.38, ALogP 0.96, HBA 7, HBD 1, PSA 108.39, QED 0.77
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC4(CC3)CNC(=O)O4)cc2)[C@@H](N(C)C)C1
InChIKey: QWNVXJNNZSGENC-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 466.6, ALogP 3.74, HBA 5, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): Clc1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: JMIGZIWPSZZMPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AchE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 541.18, ALogP 9.06, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): N#Cc1cccc(N2C[C@H](c3ccc(F)cc3)OC2=O)c1
InChIKey: GLHDVCUPLYHHFV-OAHLLOKOSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 282.27, ALogP 3.4, HBA 3, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NCCCC)c(=O)c2c(Cl)cccc21
InChIKey: OMVKYMFQOWWKGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.89, ALogP 2.92, HBA 5, HBD 1, PSA 73.1, QED 0.68
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc([N+](=O)[O-])cc4)c3c(=O)n12
InChIKey: AKMXJPBORPRBLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 617.63, ALogP 3.56, HBA 13, HBD 1, PSA 194.68, QED 0.16
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3=O)cc1)CN2C(=O)Cc1cccc(Cl)c1
InChIKey: CWIUBDMXEHMDSB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 503.99, ALogP 5.06, HBA 4, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): CCOc1ccccc1CC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIKey: GQMISPKLZVOONX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 359.9, ALogP 4.57, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CC1CCc2c(sc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c23)C1
InChIKey: LXNXRCYOAQXYNG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.39, ALogP 4.8, HBA 3, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccccc3F)c12
InChIKey: HSRMVVAUYIFGOM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.24, ALogP 2.22, HBA 4, HBD 2, PSA 91.38, QED 0.7
Compound (SMILES): c1ccc2c(-c3c[nH]c4cnccc34)ccnc2c1
InChIKey: KQFQQKCOYREPGI-UHFFFAOYSA-N
Target: Nuclear factor of activated T-cells, cytoplasmic 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95644
Assay: Induction of nuclear translocation of human GFP-tagged NFATc1 expressed in virus infected primary human skeletal muscle myoblasts after 3 hrs by DAPI staining based assay
Measurement: EC50 = 42980 nM (pChEMBL 4.369999885559082)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C(NC(CO)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1OC2
InChIKey: IAZPINVHBCKMPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 294.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 579.58, ALogP 4.23, HBA 8, HBD 5, PSA 136.99, QED 0.21
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: AGXGSLCFPQNJHA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(N)=O)s1
InChIKey: SLWLOCBCOHDDDJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 556.69, ALogP 4.17, HBA 8, HBD 1, PSA 113.9, QED 0.37
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)COCO2
InChIKey: FPIWAZRSHFEOJB-LMKMVOKYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.156 nM (pChEMBL 9.8100004196167)
Descriptors: MW 511.5, ALogP 5.31, HBA 6, HBD 1, PSA 74.61, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](c2csc(-c3cc(N4CCOCC4)ccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: LQDVRJVSNWFSRK-INIZCTEOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 516.65, ALogP 2.76, HBA 8, HBD 2, PSA 120.52, QED 0.52
Compound (SMILES): COc1ccc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ccnc2c1
InChIKey: PQSUBHPSDPGUOS-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.57, ALogP 3.71, HBA 7, HBD 3, PSA 98.41, QED 0.38
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: IUPMHWHSXMGAAF-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 573.74, ALogP 6.12, HBA 9, HBD 1, PSA 108.21, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](SCc1cccc([N+](=O)[O-])c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UNNJFYSTRYMEPU-PKUKCYOKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2673 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1234.4
Compound (SMILES): CCCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: GQJJJDCHUVVIMA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.58, ALogP 4.54, HBA 7, HBD 2, PSA 71.54, QED 0.52
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)Nc1cccnc1
InChIKey: JPSXTHSLBVFYRK-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.57, ALogP 4.62, HBA 4, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccn[nH]5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: DYHZGFJZLBGMJY-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.88, ALogP 6.07, HBA 4, HBD 3, PSA 103.89, QED 0.3
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCC(=O)NO)CC4)cn3)nc2n1C1CCCC1
InChIKey: GSYCCFZNJMBJAS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 605.74, ALogP 3.88, HBA 10, HBD 3, PSA 148.82, QED 0.16
Compound (SMILES): NS(=O)(=O)Oc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1F
InChIKey: TXPGZAVTQIRPOT-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal STS assessed as formation of E1 preincubated for 30 mins followed by addition of E1S as substrate measured after 20 mins by ELISA
Measurement: IC50 = 123.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 429.4, ALogP 3.35, HBA 6, HBD 2, PSA 106.69, QED 0.61
Compound (SMILES): Cl.NCc1ccnc(C(F)(F)F)c1
InChIKey: BDDKPNSDKMBCNT-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 176.14, ALogP 1.56, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3ccc(F)c(C)c3)C2)n2ncnc2n1
InChIKey: STBGTICWPIPTAX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.4, ALogP 2.9, HBA 5, HBD 0, PSA 63.39, QED 0.71
Compound (SMILES): C[C@H](Oc1ccc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1)C(=O)O
InChIKey: WRQIRYJIAFFXPN-VIFPVBQESA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 35840 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.36, ALogP 4.65, HBA 4, HBD 1, PSA 80.67, QED 0.66
Compound (SMILES): COc1ccc2c(c1)oc(=O)c1c3c(ccc12)C(=O)C=CC3=O
InChIKey: JODOIXOYNDWRKU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 306.27, ALogP 2.89, HBA 5, HBD 0, PSA 73.58, QED 0.51
Compound (SMILES): N#C/N=c1/[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc2n1[C@H]1C[C@H]2COCCN2C1
InChIKey: FKIABHJHRFTRQF-QRQYZTNLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 525.56, ALogP 4.76, HBA 6, HBD 1, PSA 78.57, QED 0.38
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccccc4)cc3n2)C[C@H](C)O1
InChIKey: TUEDDGAJARRXKM-IYBDPMFKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 3.81, HBA 7, HBD 0, PSA 50.72, QED 0.65
Compound (SMILES): O=C(O)c1cccc(Sc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)c1
InChIKey: CIDMKCITJFLYDG-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.95, ALogP 7.4, HBA 3, HBD 2, PSA 65.98, QED 0.29
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1
InChIKey: YTRHTTPKZSLOIU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 46.27 nM (pChEMBL 7.329999923706055)
Descriptors: MW 519.48, ALogP 5.49, HBA 7, HBD 1, PSA 91.04, QED 0.33
Compound (SMILES): Cn1cc(-c2cccc3ccccc23)nc1C(=O)N1CCC(CO)CC1
InChIKey: JMFXYGDEJSBYSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 1804 nM (pChEMBL 5.739999771118164)
Descriptors: MW 349.43, ALogP 3.08, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccccc4)OC3=O)cc2)cn1
InChIKey: KTAMXUVMJGARMG-CCLHPLFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 446.55, ALogP 5.33, HBA 5, HBD 1, PSA 71.89, QED 0.51
Compound (SMILES): c1ccc(CCCN2CCCN(Cc3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: OEDKVALKSDLTND-MUUNZHRXSA-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 after 120 mins by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.59, ALogP 5.44, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): O=C(c1ccc(F)cc1)N(Cc1ccccc1)C1CCCCC1
InChIKey: WVNMMNCGRUJQPK-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Binding affinity to human RAGE domain V by autoradiography
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 311.4, ALogP 4.8, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): FC(F)(F)CNc1nc(Nc2ccc3cn[nH]c3c2)nc2ccoc12
InChIKey: FMTZJHHPYOHWNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 348.29, ALogP 3.82, HBA 6, HBD 3, PSA 91.66, QED 0.52
Compound (SMILES): CCCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LMHHLDISEZZCMW-NDEPHWFRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 193.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 541.65, ALogP 3.87, HBA 5, HBD 5, PSA 124.35, QED 0.13
Compound (SMILES): Cc1cnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C3)s1
InChIKey: AVQYHMGMYNIKOT-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 603.53, ALogP 5.99, HBA 7, HBD 0, PSA 85.16, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: BQPFFRVRQHTKLD-FXRUNAACSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1077.39
Compound (SMILES): Cc1cnc(N2CCC(c3coc4c(N5CCc6cc(S(C)(=O)=O)ccc65)ncnc34)CC2)nc1
InChIKey: NKIDDQIRUVTTPL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.59, ALogP 3.8, HBA 9, HBD 0, PSA 105.32, QED 0.42
Compound (SMILES): CCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: MFXSMZQWVUTKNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 338.41, ALogP 2.81, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O
InChIKey: CQQXVEQTWSGMCB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 407.9, ALogP 3.5, HBA 5, HBD 3, PSA 100.43, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIKey: QHRCZGQDROTWOC-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii sPLA2 pre-incubated for 5 mins before DMPC substrate addition and measured after 45 mins
Measurement: IC50 = 56882 nM (pChEMBL 4.25)
Descriptors: MW 350.4, ALogP 5.55, HBA 5, HBD 0, PSA 68.64, QED 0.46
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)c(F)c1
InChIKey: LSJYECUVWNGNLV-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 445.53, ALogP 6.08, HBA 3, HBD 2, PSA 60.77, QED 0.47
Compound (SMILES): Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: OBFGRWOUNPRHNH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt-3 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 473.44, ALogP 4.74, HBA 6, HBD 2, PSA 101.9, QED 0.38
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(Cl)c3)cc2C(F)(F)F)n1
InChIKey: FLAASRKRQHBVJR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 373.74, ALogP 4.37, HBA 5, HBD 1, PSA 68.01, QED 0.74
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1N
InChIKey: GCZFXDLEQAGNAQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 407.56, ALogP 5.52, HBA 5, HBD 1, PSA 74.86, QED 0.43
Compound (SMILES): Cl.FC(F)(F)c1ccc2cc3nc4ccccc4c(-c4ccccc4)c3cc2c1
InChIKey: DFIWCTLXYCCEKQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 373.38, ALogP 7.23, HBA 1, HBD 0, PSA 12.89, QED 0.28
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)cc2)c1C
InChIKey: QLEWHSZIKRAOAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 594.72, ALogP 7.66, HBA 7, HBD 3, PSA 100.94, QED 0.15
Compound (SMILES): N#Cc1c(C2CCCCC2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIKey: VAKSKXYHPYPXEE-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.45, ALogP 3.68, HBA 5, HBD 2, PSA 106.84, QED 0.61
Compound (SMILES): COc1cc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O
InChIKey: ROQSYGDIFAJFAC-UZXRVZLOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 612.49, ALogP 6.13, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): Cl.NCCCCN1N=C(CCc2ccc(O)cc2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: LULFXSAQYUXLLH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 492.62, ALogP 6.06, HBA 4, HBD 2, PSA 82.16, QED 0.28
Compound (SMILES): CCN(Cc1cccnc1)C(=O)COc1ccc(C)cc1
InChIKey: MMJKIXYZZVLYHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 15445 nM (pChEMBL 4.809999942779541)
Descriptors: MW 284.36, ALogP 2.82, HBA 3, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): O=C(NCC(c1ccc(C(F)(F)F)cc1)n1ccnc1)c1cccc(/C=C/c2ccccc2)c1
InChIKey: CNOVPBCKUAHRKG-MDZDMXLPSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of MBP-tagged human CYP24A1 expressed Escherichia coli BL21-Gold(DE3) incubated for 25 mins in presence of Adx, AdR 1,25(OH)2D3 and NADPH by HPLC method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.49, ALogP 6.09, HBA 3, HBD 1, PSA 46.92, QED 0.34
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)CC2
InChIKey: NKSBRNQSCYYARZ-ZEQRLZLVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.51, ALogP 2.92, HBA 5, HBD 1, PSA 67.59, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1CC[C@H]2[C@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F
InChIKey: LCCNKZPGMKJBKG-SIVJFFJCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.41, ALogP 3.01, HBA 5, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F
InChIKey: JKDGKIBAOAFRPJ-PSOPSSQASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 361.37, ALogP 1.58, HBA 5, HBD 2, PSA 103.54, QED 0.81
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: JGHZKAAEQIYMEH-WXUKJITCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 438.52, ALogP 4.15, HBA 7, HBD 0, PSA 95.97, QED 0.51
Compound (SMILES): COCc1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: ZQZRVLFBPXQREF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.38, ALogP 3.64, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1
InChIKey: SKFNRSXADVNTQX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 11.63 nM (pChEMBL 7.929999828338623)
Descriptors: MW 455.45, ALogP 4.6, HBA 6, HBD 2, PSA 101.9, QED 0.4
Compound (SMILES): CCOc1cc([C@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: ZURCCCJDFZTXBT-ISVAXAHUSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 378.27, ALogP 0.76, HBA 8, HBD 5, PSA 193.45, QED 0.23
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(N3CCOC[C@@H]3C)nn2)CC1
InChIKey: KYVRXJJUQHRDCL-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 0.82, HBA 9, HBD 0, PSA 104.9, QED 0.71
Compound (SMILES): N#Cc1cccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C2CC2)c1
InChIKey: WWYCRHJASXSTFA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 341.39, ALogP 2.57, HBA 5, HBD 1, PSA 82.43, QED 0.93
Compound (SMILES): O=C(O)C1CCc2nc(SSc3nc4c(s3)CC(C(=O)O)CC4)sc2C1
InChIKey: LFUWSSGUTPHCTN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.58, ALogP 3.78, HBA 8, HBD 2, PSA 100.38, QED 0.69
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIKey: WWNSEAAJQAYPMS-YZGWKJHDSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 1969 nM (pChEMBL 5.710000038146973)
Descriptors: MW 463.52, ALogP 1.77, HBA 5, HBD 5, PSA 164.19, QED 0.28
Compound (SMILES): COCc1ccc(-c2cc(C#N)cc(C3(C(C)C)C(C#N)=C(N)Oc4n[nH]c(C)c43)c2)s1
InChIKey: DRGJPMMQBOXCQB-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 445.55, ALogP 4.49, HBA 7, HBD 2, PSA 120.74, QED 0.6
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)ncc1Cl
InChIKey: BBSAXMJSXTVNRZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 539.02, ALogP 4.79, HBA 8, HBD 4, PSA 134.34, QED 0.24
Compound (SMILES): N#CCC(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1
InChIKey: NECJNGMFPYUUFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.37, ALogP 1.9, HBA 6, HBD 3, PSA 125.31, QED 0.63
Compound (SMILES): O=c1cc(OCc2cccc(Cl)c2)nc2n1[C@H](Cc1ccccc1)COC2
InChIKey: QUBUQCRKGCPSRB-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 382.85, ALogP 3.79, HBA 5, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NCc2ccccc2)c1
InChIKey: WMLBGOZEEOOAMF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 276.72, ALogP 3.07, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): CCc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2cccc(OC)c12
InChIKey: RBBJTRKTGRLFDD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.88, ALogP 6.4, HBA 4, HBD 1, PSA 47.04, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)Cc2ccccn2)[C@@]12C(=O)Nc1ccccc12
InChIKey: RETMIFWDYTXNLO-WVMBUTMQSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.5, ALogP 2.91, HBA 5, HBD 1, PSA 88.6, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c[nH]c3ncc(Cl)cc23)C1=O
InChIKey: MNGIMRBHILIORK-PXNMLYILSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 409.83, ALogP 4.04, HBA 6, HBD 2, PSA 93.31, QED 0.37
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: WTRNYKRTBNSAHH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.97, ALogP 6.4, HBA 4, HBD 0, PSA 70.4, QED 0.31
Compound (SMILES): O=C(NCc1cccnc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: ZEVIJBMLMJIFGD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 299.42, ALogP 3.1, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCC(O)C(F)(F)F)cc1
InChIKey: KZHLEDUVDQZNAW-JBZHPUCOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.4, ALogP 1.61, HBA 7, HBD 2, PSA 117.4, QED 0.75
Compound (SMILES): CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(C#N)c2)cc1
InChIKey: LMBIEPYIKSHXNO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 523.92, ALogP 5.46, HBA 5, HBD 2, PSA 108.29, QED 0.43
Compound (SMILES): CN[C@@H]1CCCN(C(=O)c2cc(OCc3cc(C)no3)n(-c3ccc(C#N)cc3)n2)C1
InChIKey: PCDDJYROCNRHIW-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.47, ALogP 2.44, HBA 8, HBD 1, PSA 109.21, QED 0.65
Compound (SMILES): Cn1cc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cn1
InChIKey: KLXBKXIGXZVVJO-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.46, ALogP 1.96, HBA 7, HBD 3, PSA 97.86, QED 0.66
Compound (SMILES): O=C(c1ccccc1)N1C[C@H]2OC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: KEVICIVUCJDWDH-BTNQZZBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum membrane
Measurement: Ki = 0.325 nM (pChEMBL 9.489999771118164)
Descriptors: MW 456.59, ALogP 3.74, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): CCCS(=O)(=O)Nc1ccncc1-c1ccc(C#N)c2ccccc12
InChIKey: KBANUOXGPQSUIR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.43, ALogP 3.93, HBA 4, HBD 1, PSA 82.85, QED 0.75
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@H]4CC[C@@H](C(C)(C)O)O4)CC[C@@H]23)C[C@@H](O)C[C@H]1O
InChIKey: DDIWZQGTNVZJGO-AOWJSLKNSA-N
Target: Vitamin D3 receptor A (SINGLE PROTEIN), Danio rerio
UniProt: Q9PTN2
Assay: Agonist activity at zebrafish VDR LBD (156 to 453 residues) expressed in HEK293 EBNA cells harboring human CYP24-Tk-Luc plasmid assessed as induction of CYP24a1 gene after 18 hrs by dual-luciferase transcriptional reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 444.66, ALogP 5.08, HBA 4, HBD 3, PSA 69.92, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)OC)C1=O
InChIKey: APYNWUBVOPKCLL-MBSDFSHPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.53, ALogP 4.63, HBA 4, HBD 0, PSA 58.97, QED 0.47
Compound (SMILES): CN(C)CCOc1ccc2ccc3c4c(nnc3c2c1)-c1ccccc1C4=O
InChIKey: DPFSCHMSGGGEFC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated kinetoplast DNA decatenation after 60 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 369.42, ALogP 3.93, HBA 5, HBD 0, PSA 55.32, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)n1
InChIKey: ZMOHPUHDFIPJMO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 520.98, ALogP 3.93, HBA 9, HBD 2, PSA 120.26, QED 0.32
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O
InChIKey: RRGGCASWPGLJTK-UHFFFAOYSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from RasGRP1 (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 343.38, ALogP 2.35, HBA 6, HBD 1, PSA 77.76, QED 0.68
Compound (SMILES): COc1cc2nc(N3CCOCC3)cc(NC3CCN(C)CC3)c2cc1OC
InChIKey: GKNHULHXRNRLNS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.5, ALogP 2.59, HBA 7, HBD 1, PSA 59.09, QED 0.85
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(C(F)(F)F)ccc2F)CC1
InChIKey: BWNHCDOXMVTAIW-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 465.54, ALogP 6.53, HBA 2, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c1ccn2CC(COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: OCGBIOQYHCKPBU-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as the substrate by spectrophotometric method
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 425.27, ALogP -0.31, HBA 7, HBD 5, PSA 184.2, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Br)cc1
InChIKey: AZSHUNSOAJCZTR-MUEKUWCCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 612.55, ALogP 5.42, HBA 5, HBD 4, PSA 125.4, QED 0.13
Compound (SMILES): CCN1CCN(C(=O)c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2C)CC1
InChIKey: BGQXGGRBNVFUQA-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 466.65, ALogP 3.75, HBA 4, HBD 0, PSA 30.03, QED 0.65
Compound (SMILES): COc1ccc(OCc2ccccc2)c(C(=O)Nc2cccnc2)c1
InChIKey: GXCORBHGAGBVSF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.38, ALogP 3.92, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: MWEWSPNXJWFDDQ-MZUIJEKJSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 634.85, ALogP 3.32, HBA 9, HBD 6, PSA 156.91, QED 0.2
Compound (SMILES): Cc1cccc(Cl)c1-c1nc(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)c(C)o1
InChIKey: SHKOYYABTMCHBH-BGYRXZFFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]Pentazocine from guinea pig Sigma1 receptor after 90 mins by scintillation counting method
Measurement: Ki = 1806 nM (pChEMBL 5.739999771118164)
Descriptors: MW 501.12, ALogP 5.31, HBA 5, HBD 1, PSA 61.61, QED 0.5
Compound (SMILES): COc1ccc(Cl)c2c1B(O)O[C@@H]2CN.Cl
InChIKey: VYXKLUZLMDYLGD-OGFXRTJISA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 227.46
Compound (SMILES): CCCCCC(=O)Oc1ccc2c(=O)c(C3C(OC(=O)CC)=C(C)NC(C)=C3OC(=O)CC)coc2c1
InChIKey: SZAJXPZFQUZEQV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1 using rhodamine labelled EVNLDAEFK as substrate after 90 mins by FRET assay
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 511.57, ALogP 5.33, HBA 9, HBD 1, PSA 121.14, QED 0.26