lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2cc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: DHRDHNHJDYLPGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 52670 nM (pChEMBL 4.28000020980835)
Descriptors: MW 561.57, ALogP 3.54, HBA 10, HBD 1, PSA 152.95, QED 0.16
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C.Cl
InChIKey: OPKRGNZXGROFCE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.45, ALogP 1.88, HBA 8, HBD 0, PSA 76.38, QED 0.65
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(Br)ccc1OCc1ccccc1
InChIKey: ZDPCCYMAGFTZIO-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.25, ALogP 5.42, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): CCC[S+]([O-])c1sc2nc(-c3cccs3)cc(C(=O)N(C)C)c2c1N
InChIKey: WFRYNACVNZLANI-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 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 393.56, ALogP 3.83, HBA 6, HBD 1, PSA 82.28, QED 0.67
Compound (SMILES): O=c1[nH]cnc2c1ccn2CC(COCCP(=O)([O-])[O-])COCCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: WIBPERBNPLYELY-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of N-terminal hexa-histidine-tagged human HGPRT using PRib-PP as substrate in presence of guanine by Hanes plot analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 439.3, ALogP -0.27, HBA 7, HBD 5, PSA 184.2, QED 0.22
Compound (SMILES): CC(C)c1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: JCAFDYJPKPNYIM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 320.39, ALogP 4.53, HBA 4, HBD 3, PSA 79.37, QED 0.66
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2cc(F)c3nccc(Cl)c3c2)n1
InChIKey: OVQWUMARSKIQAB-HWPZZCPQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 414.83, ALogP 3.17, HBA 7, HBD 2, PSA 118.85, QED 0.68
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2cccc(Br)c2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: AYCQKWDMSAPTFD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5A SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 631.27, ALogP 3.34, HBA 7, HBD 6, PSA 200.95, QED 0.17
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1
InChIKey: MPYNTXLWQANHRO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental cytosolic 17beta-HSD2 using [3H]-E2/E2 substrate and NAD+ after 20 mins by HPLC based radio-detection method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 411.41, ALogP 3.21, HBA 6, HBD 2, PSA 106.69, QED 0.63
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)[C@@H]2CCOC2)c1O
InChIKey: POGOIUASGHCZBK-UKRRQHHQSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 442.97, ALogP 3.86, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc2)no1
InChIKey: QDEIBBNBFNLXHW-FERBBOLQSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SPHK1 using sphingosine as substrate after 30 mins in presence of gamma-[32P]-ATP by liquid scintillation counting
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 513.55, ALogP 5.52, HBA 7, HBD 3, PSA 116.95, QED 0.23
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2nc(-c3ccccc3)sc12
InChIKey: WBKJAHNQOMNMBF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 7953 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.86, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.55
Compound (SMILES): O=C1CC(c2cccc3ccccc23)C(=O)N1
InChIKey: BYBZLRMZLUGIDL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 225.25, ALogP 1.97, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: XVGFMAMZJCDOSQ-HFTJKPBSSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.39, ALogP -1.75, HBA 7, HBD 6, PSA 165.42, QED 0.28
Compound (SMILES): CN(C)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3c2C(=O)C(=O)C=C3)cc1
InChIKey: OBXKMRAUEJLYDH-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 406.46, ALogP 3.24, HBA 6, HBD 0, PSA 76.45, QED 0.62
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5c(F)cc(F)c(OC)c5F)ccc34)cc2)CC1
InChIKey: HJJZFNYKBWSNHU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 509.53, ALogP 5.05, HBA 5, HBD 2, PSA 73.49, QED 0.38
Compound (SMILES): Cc1cc(C#N)ccc1-c1cccc2ncnn12
InChIKey: URBXKEHMAICHMQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 234.26, ALogP 2.58, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1C(=O)c1ccccc1
InChIKey: RSKKOALBKRBUAX-QMEWKUSNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 671.78, ALogP 3.38, HBA 13, HBD 6, PSA 197.74, QED 0.07
Compound (SMILES): N#CC1=C(NC(=O)CN2CCOCC2)Oc2c(c(=O)oc3ccccc23)C1c1cccs1
InChIKey: WWGFILOKASAIFP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.49, ALogP 2.56, HBA 8, HBD 1, PSA 104.8, QED 0.61
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCC(O)CC4)s3)cc12
InChIKey: MWEDPYZRXWIRNI-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.49, ALogP 2.49, HBA 6, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): O=C1C[C@@H](c2c[nH]c3ccccc23)C(=O)N1
InChIKey: VNQNEQQYAIPCAQ-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 214.22, ALogP 1.3, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1
InChIKey: QLYHALYPJKFJQW-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 432.36, ALogP 4.39, HBA 6, HBD 2, PSA 90.29, QED 0.62
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N(C)CCN(C)C)c(C)c4)nc32)C1
InChIKey: NWCYCFSBFJBRBX-DEOSSOPVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 604.73, ALogP 4.63, HBA 8, HBD 1, PSA 97.38, QED 0.36
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)C2)C1
InChIKey: ICBYLQHTUDFHNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.65, ALogP 4.58, HBA 7, HBD 0, PSA 46.42, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VUGSOGJXDGZLQH-XMKWUEEFSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of 125I-[Tyr3]-NT from human NTS2 receptor expressed in human 1321N1 cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 474.1 nM (pChEMBL 6.320000171661377)
Descriptors: MW 734.94, ALogP -0.36, HBA 10, HBD 9, PSA 280.75, QED 0.06
Compound (SMILES): CCC(NC(=O)c1cnn2cccnc12)c1ccc(OC)cc1
InChIKey: HLWUTURAWLKRHA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 310.36, ALogP 2.62, HBA 5, HBD 1, PSA 68.52, QED 0.79
Compound (SMILES): N#Cc1cc(Cc2ccc3c(ccc4ccccc43)c2C#N)cc2c1ccc1ccccc12
InChIKey: IXJJCXATJSXNJM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human APN
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.5, ALogP 7.63, HBA 2, HBD 0, PSA 47.58, QED 0.27
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: RTTBMUKLKYPQQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): O=C(O)/C=C/c1ccc(Nc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: LLTGDAJTZYQHQP-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.46, ALogP 5.82, HBA 5, HBD 4, PSA 89.79, QED 0.32
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccn2)CC3)nnc1-c1ccccc1
InChIKey: LNZYQGOEJQNILH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.67, ALogP 4.74, HBA 7, HBD 0, PSA 50.08, QED 0.37
Compound (SMILES): O=C(NCCc1cc[nH]n1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: VSCDJTMKQPQWBG-PXNSSMCTSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.51, ALogP 3.02, HBA 6, HBD 3, PSA 97.5, QED 0.47
Compound (SMILES): COCc1cc(-c2nc(-c3cccc(OCC(=O)O)c3)no2)ccc1-c1ccccc1C
InChIKey: GWRVDONABPBFQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]-S1P from S1P1 receptor (unknown origin) expressed in CHOK1 cells after 60 mins by microbeta scintillation proximity assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 430.46, ALogP 4.99, HBA 6, HBD 1, PSA 94.68, QED 0.42
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2ccc[nH]2)o1
InChIKey: MEOVAZLYFKUIEB-BQYQJAHWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 215.25, ALogP 3.07, HBA 2, HBD 1, PSA 46, QED 0.63
Compound (SMILES): Cc1nc(N=C(N)N)nc2ccc(Br)cc12
InChIKey: HNJPKFAQSYVLNY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 280.13, ALogP 1.61, HBA 3, HBD 2, PSA 90.18, QED 0.61
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: CGPMHVFAWJATPJ-KDLULZTBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1727.18
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c(=O)n(C)c1
InChIKey: FWFBJMDDPDNCHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 578.71, ALogP 6.13, HBA 6, HBD 2, PSA 92.67, QED 0.29
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)CC1
InChIKey: HHZHUPXWPPYGEU-UGLKCIBTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.56, ALogP 2.52, HBA 8, HBD 3, PSA 126.72, QED 0.51
Compound (SMILES): CNC(=O)c1cnc(-c2ccccc2)cc1Nc1cccc2ncccc12
InChIKey: SQGZGAWKXIVDBW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 354.41, ALogP 4.4, HBA 4, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): N[C@@H]1CO[C@@H](CCCCCCCCCCCOCC2CCCCC2)[C@H]1O
InChIKey: FVDIITVBXQCLEM-FSSWDIPSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 369.59, ALogP 4.57, HBA 4, HBD 2, PSA 64.71, QED 0.44
Compound (SMILES): c1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)cnc2c1
InChIKey: GQSZTNSKWSRBKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.39, ALogP 1.47, HBA 6, HBD 2, PSA 65.44, QED 0.83
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: ZFXOHFRQLPKQTM-SXJUZZDLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 590.04, ALogP 4.51, HBA 9, HBD 4, PSA 168.81, QED 0.25
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCNc1ncc(F)cn1
InChIKey: WUOKWDPMBDSBBO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 487.61, ALogP 3.78, HBA 8, HBD 3, PSA 98.15, QED 0.25
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccs5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HOKAGORUHNENMD-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 6.02 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.91, ALogP 1.15, HBA 13, HBD 3, PSA 148.92, QED 0.36
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnsn2)C3=O)ccc2c1COC2=O
InChIKey: HIQCMVRDBWRDJD-KRWDZBQOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 428.51, ALogP 2.07, HBA 8, HBD 1, PSA 95.86, QED 0.74
Compound (SMILES): CC(=O)Nc1sc(-c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: VZUSXSUHNAAHPY-IEHZUEKLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 857.91, ALogP 6.44, HBA 13, HBD 6, PSA 200.82, QED 0.05
Compound (SMILES): CCN(Cc1ccc(C)s1)C(=O)COc1ccc(C)cc1
InChIKey: WDBAXCGIVJSGNL-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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 303.43, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2F)N1C1CCN(CCCn2ccnc2-c2ccccc2)CC1
InChIKey: AOHOWJSDUHMFEU-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 509.63, ALogP 5.81, HBA 5, HBD 1, PSA 53.4, QED 0.34
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ncc(=O)n(C5CCN(CCO)CC5)c4c3c2)cn1
InChIKey: OBSXOJUODMUVSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.49, ALogP 2.22, HBA 8, HBD 2, PSA 110.16, QED 0.49
Compound (SMILES): Sc1cccc2cccnc12
InChIKey: MHTSJSRDFXZFHQ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 161.23, ALogP 2.52, HBA 2, HBD 1, PSA 12.89, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3F)cc1)C2.[Br-]
InChIKey: FYAJNRSQZJOZSL-YLFUTEQJSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 390.43, ALogP 4, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): C=CCc1cc(OC)c(OC(C)C(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: HMFWYEFLTIOYPR-ZYRDYAQLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 512.69, ALogP 7.13, HBA 6, HBD 1, PSA 66.38, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/c2nc3ccccc3s2)c1
InChIKey: BELDGJOBVUQMQA-OQLLNIDSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 283.31, ALogP 3.96, HBA 5, HBD 0, PSA 68.39, QED 0.41
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccn4)nc3C2=O)COc2ccccc21
InChIKey: XLXCMZVWHKMYOG-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.44, ALogP 1.75, HBA 6, HBD 0, PSA 80.56, QED 0.67
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(N)=O)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: HCDSOKBYXNMIQB-VKGTZQKMSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 473.57, ALogP 4.81, HBA 5, HBD 2, PSA 105.75, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C(C)(C)C)c3)ncn2)c1
InChIKey: UQRDFVIQXQYGGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.53, ALogP 4.17, HBA 6, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cc(N)cc(c34)C1=O)n(C)c(=O)n2C
InChIKey: ZIQDIXVWQPULTM-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 386.41, ALogP 2.72, HBA 6, HBD 1, PSA 90.33, QED 0.4
Compound (SMILES): CCOC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: MQVFMLRFITXVFG-YKSBVNFPSA-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 membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 413.95, ALogP 4.14, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cc(C(=O)O)ccn3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: SHNGAYOOGXWWIY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 620.54, ALogP 7.47, HBA 6, HBD 3, PSA 122.13, QED 0.15
Compound (SMILES): NS(=O)(=O)c1cc(-c2csc(C(=O)Nc3cccc(C(=O)O)c3)n2)ccc1Cl
InChIKey: NWEBEZNDCKMTAX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 10548 nM (pChEMBL 4.980000019073486)
Descriptors: MW 437.89, ALogP 3.06, HBA 6, HBD 3, PSA 139.45, QED 0.56
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5F)ccc34)cc2)CC1
InChIKey: ANMVTYAYYHHSTF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 473.55, ALogP 4.77, HBA 5, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3nnc[nH]3)c2C(N)=O)C(C)(C)O1
InChIKey: CNBSZMGKVNSLKF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 349.42, ALogP 1.8, HBA 6, HBD 3, PSA 122.99, QED 0.78
Compound (SMILES): OCc1cc(O)cc(O)c1
InChIKey: NGYYFWGABVVEPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin) incubated for 0.25 hrs by DTNB-reagent based Ellman's method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 140.14, ALogP 0.59, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): N=C(N)NC(=O)OCc1ccc(F)c(-c2cnc(N3CCOCC3)nc2)c1F.N=C(N)NC(=O)OCc1ccc(F)c(-c2cnc(N3CCOCC3)nc2)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: TVZXWQTXMHYTJW-CEAXSRTFSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.37, ALogP 1.38, HBA 7, HBD 3, PSA 126.45, QED 0.53
Compound (SMILES): Cc1cc(=O)n(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)c(F)c1
InChIKey: KLBRHXOKSPCITH-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 = 29.35 nM (pChEMBL 7.53000020980835)
Descriptors: MW 537.47, ALogP 5.63, HBA 7, HBD 1, PSA 91.04, QED 0.29
Compound (SMILES): COCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@H]2C[C@H]3OC(C)(C)OC[C@]34[C@@H]3[C@@H](CC[C@]4(O)C2)[C@@]2(O)CC[C@H](C=O)[C@@]2(C)C[C@H]3OCOC)O[C@H]1C
InChIKey: BHIMVRLSAPCRDI-YPRSVCICSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 698.85, ALogP 3.05, HBA 13, HBD 2, PSA 149.83, QED 0.21
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(OCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)CC3)sc2c1
InChIKey: XBAISJNMOCEHND-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells assessed as induction of interaction with biotin labelled SRC-1 after 1 hr by HTRF assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 543.57, ALogP 6.73, HBA 7, HBD 1, PSA 88.69, QED 0.28
Compound (SMILES): N[C@H]1CC[C@@H](CNc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)CC1
InChIKey: DFEQMISWGAIGSL-AOOOYVTPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.94, ALogP 3.06, HBA 7, HBD 3, PSA 110, QED 0.66
Compound (SMILES): CCCCC(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: RKZAEFXANZSOEP-UCLFCPHBSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 380.49, ALogP 3.16, HBA 4, HBD 4, PSA 81.59, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: SBLPBMOQBNOLRN-MPZSKYPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant KOR expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.63, ALogP 5, HBA 3, HBD 2, PSA 55.81, QED 0.66
Compound (SMILES): COCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: KUAVQPWNIWMBPI-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 375.47, ALogP 2.21, HBA 8, HBD 2, PSA 80.77, QED 0.68
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIKey: DVGOMSURZGWXJT-GNUZTRDVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) using biotinylated histone peptide as substrate after 60 mins by TR-FRET assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 529.64, ALogP 6.94, HBA 6, HBD 1, PSA 68.76, QED 0.27
Compound (SMILES): O[C@H]1CC[C@@H](Nc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)CC1
InChIKey: YJJYVESVSULNDF-IYBDPMFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 464.92, ALogP 5.74, HBA 5, HBD 2, PSA 62.45, QED 0.51
Compound (SMILES): O=C(NCC(=O)N1CCCCCC1)Nc1ccc2cnccc2c1
InChIKey: CSWNHVABRVVISU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.4, ALogP 2.76, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccccc2C1
InChIKey: DFFUKTYAAFJSJU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.45, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(CO)c2c(=O)[nH]1
InChIKey: WDWWZQNUOBDTDV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 432.41, ALogP 2.92, HBA 7, HBD 2, PSA 101.1, QED 0.52
Compound (SMILES): CN(CCCc1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: YLKHHAVFIZQUJQ-UHFFFAOYSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.5, ALogP 5.9, HBA 1, HBD 1, PSA 19.03, QED 0.44
Compound (SMILES): Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: VNCUOVJKXRLLAU-VGOFMYFVSA-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 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.49, ALogP 5.12, HBA 3, HBD 2, PSA 60.77, QED 0.6
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12
InChIKey: JEDOCXXQQGELGB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.49, ALogP 3.61, HBA 8, HBD 1, PSA 85.81, QED 0.6
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC=C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MOKXQCOECRTWAZ-SVENNQHVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1459.72
Compound (SMILES): C=CCc1cc(OC)c(OC(C)C(OC2CCCCC2)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: IOMWMZXLSBIPLQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 456.58, ALogP 6, HBA 6, HBD 1, PSA 66.38, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN1C(=O)OCC1C2
InChIKey: FVPPHZRDQITENZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 303.36, ALogP 2.89, HBA 4, HBD 0, PSA 48, QED 0.86
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IAGOWNOFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): C[C@@H](c1ccc(C#N)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: WDMFVXWFLIPFGR-OYHNWAKOSA-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 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 395.43, ALogP 3.76, HBA 4, HBD 1, PSA 96.42, QED 0.81
Compound (SMILES): O=c1[nH]c2[nH]ncc2c2nc(-c3cccc(Cl)c3)nn12
InChIKey: JERZRIWNYWAEHQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 286.68, ALogP 1.61, HBA 5, HBD 2, PSA 91.73, QED 0.56
Compound (SMILES): COCCCN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1
InChIKey: JQLFZIGRGRAYPG-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 = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.6, ALogP 3.37, HBA 5, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)F)CC2)c1O
InChIKey: ATFBKLGHAGMROA-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 477.96, ALogP 3.78, HBA 5, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): O=C(Oc1ccccc1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: HZJINPRTUNCNCB-MPZSKYPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant KOR expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 470.61, ALogP 4.97, HBA 4, HBD 1, PSA 53.01, QED 0.69
Compound (SMILES): CC(=O)c1ncc(Sc2ccc(Cl)c(Cl)c2)s1
InChIKey: DRICZDBDESNMLY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.22, ALogP 4.8, HBA 4, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccccc3C(F)(F)F)ccc2-c2nc(-c3c(Cl)cncc3Cl)[nH]c21
InChIKey: AGQJYDLOHQJVIL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 514.33, ALogP 7.49, HBA 3, HBD 1, PSA 50.8, QED 0.27
Compound (SMILES): N#Cc1c(N=Cc2cccnc2)c(C(=O)Nc2ccccc2)n2c1CCC2
InChIKey: YIIHMGNSGVYAOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.4, ALogP 3.7, HBA 5, HBD 1, PSA 83.07, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(C#N)c2)cc1
InChIKey: PBIHYDOJEFIWPF-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 509.89, ALogP 5.78, HBA 5, HBD 2, PSA 108.29, QED 0.44
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3C(F)(F)F)sc3cc(O)ccc23)cc1
InChIKey: PFPQNSORFLKTRJ-KPKJPENVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 456.44, ALogP 7.18, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)CC3)ccc2c1COC2=O
InChIKey: UBWGLLJSEKEDSU-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 452.56, ALogP 2.18, HBA 8, HBD 1, PSA 87.9, QED 0.71
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3ccccc3)cc2c1
InChIKey: LZSBQLYXKMMEIL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): Cc1c(-c2ccn[nH]2)sc2c(N3CCOCC3)nc(N3C[C@@H](C)O[C@@H](C)C3)nc12
InChIKey: XDZQUDSFDVBLAQ-BETUJISGSA-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 414.54, ALogP 2.84, HBA 8, HBD 1, PSA 79.4, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CN)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: PGLBMFMLOXVEDR-WSDGLCEESA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1052.25