lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(Cc2c(N3CCCC3)nn3cc(Cl)ccc23)n1
InChIKey: DBFPCHOWWWVVSU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 356.81, ALogP 3.27, HBA 5, HBD 1, PSA 70.73, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: MFJRCRRBVAYYDT-HTXNQAPBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 609.86, ALogP 6.95, HBA 5, HBD 0, PSA 45.25, QED 0.14
Compound (SMILES): O=CC1=Cc2cc(S(F)(F)(F)(F)F)cc(Br)c2OC1C(F)(F)F
InChIKey: TVRJWAXFVBGWRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.11, ALogP 6.01, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CCOc1ccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)cc1.Cl
InChIKey: KWTDXULOBGZILI-IPZCTEOASA-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 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 320.44, ALogP 4.71, HBA 2, HBD 1, PSA 28.26, QED 0.68
Compound (SMILES): Cc1nc(COc2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)c(C)o1
InChIKey: JEZOWLSGKJNCNP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.34, ALogP 4.65, HBA 6, HBD 1, PSA 63.42, QED 0.63
Compound (SMILES): CN(C(=O)/C=C/c1ccc(O)cc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FPVIIBHVJXLQMA-NTKQXJQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.0953 nM (pChEMBL 10.020000457763672)
Descriptors: MW 518.61, ALogP 2.69, HBA 7, HBD 4, PSA 113.7, QED 0.45
Compound (SMILES): COc1cc(C(=O)c2cn(Cc3ccc(/C=C/C(=O)NO)cc3)c3ccccc23)cc(OC)c1OC
InChIKey: AWGYRLVKYNINOD-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 141.12 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.52, ALogP 4.47, HBA 7, HBD 2, PSA 99.02, QED 0.16
Compound (SMILES): O=C1Cc2cc(Nc3nc(NCCc4c[nH]c5ccccc45)c4cc(Cl)ccc4n3)ccc2N1
InChIKey: YRXVIUVOUXJFJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 1757 nM (pChEMBL 5.75)
Descriptors: MW 468.95, ALogP 5.66, HBA 5, HBD 4, PSA 94.73, QED 0.26
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCc2[nH]cnc2C1
InChIKey: CGZCLJFIPQNDBL-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.47, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.57
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)[C@@H](N)CS)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: WTSQMOAJTSQRKS-HYROADNPSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1098.34
Compound (SMILES): COc1ccc2c(-c3ccnc(N)c3)c[nH]c2c1
InChIKey: WNHHPYALLUMZNM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.28, ALogP 2.82, HBA 3, HBD 2, PSA 63.93, QED 0.72
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4cccc(C(=O)O)c4)c3)[nH]c2c1=O
InChIKey: DJXRISKJIQSWOW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 418.41, ALogP 1.44, HBA 7, HBD 3, PSA 138.66, QED 0.42
Compound (SMILES): Cc1nc(N)nc(N2CCC[C@H]2c2nc3cccc(C#CCCCC(=O)N4CCCC4)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: ICRGISWWFWOAFM-NDEPHWFRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 586.7, ALogP 4.42, HBA 9, HBD 1, PSA 134.03, QED 0.26
Compound (SMILES): Cc1ccc2ccc(C(Nc3ccccn3)c3ccccc3F)c(O)c2n1
InChIKey: ZBSFWMFAUJYPJC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.4, ALogP 4.98, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: JVDFTJZTGYGKHA-MOROJQBDSA-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 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 492.33, ALogP 1.74, HBA 12, HBD 3, PSA 148.92, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2coc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1
InChIKey: NTQPHZLNBRCMRU-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.56, ALogP 4.62, HBA 8, HBD 1, PSA 114.63, QED 0.56
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(OC)cc2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: QCDWKQUBXMFJMD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 479.49, ALogP 5.63, HBA 8, HBD 1, PSA 95.71, QED 0.32
Compound (SMILES): CCN(C(=O)c1nc(C)ccc1-c1ncccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: OGRBDFWIZPXZCZ-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 446.49, ALogP 4.13, HBA 7, HBD 0, PSA 97.9, QED 0.42
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)ccc(F)c12
InChIKey: IEDPNXDELWQVRH-LLVKDONJSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 441.85, ALogP 2.79, HBA 8, HBD 2, PSA 115.1, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LELYYMAZLVRHIE-DTWYIHJYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 2160.62
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)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](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: AJBLWPCBSXIKPI-RSUFIUMDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 2187.43
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2cc(-c3cn[nH]c3)sc12
InChIKey: OFPLMRKDJFHRSH-UHFFFAOYSA-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 full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 301.37, ALogP 1.97, HBA 5, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(NC(=O)Cc1ccccc1)CC(=O)N2
InChIKey: OPZLEUYUHWGNEY-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.42, ALogP 1.59, HBA 7, HBD 3, PSA 130.48, QED 0.48
Compound (SMILES): O=C1c2ccc(F)cc2C(=O)N1c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: HZAPBHCJZQBKNX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant in human LNCAP cells assessed as inhibition of DHT-induced proliferation after 48 hrs by MTT assay
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 369.33, ALogP 3.66, HBA 6, HBD 0, PSA 93.41, QED 0.4
Compound (SMILES): Cc1cc(N(Cc2ccc(-n3cc(CCN4CCC(O)CC4)nn3)cc2)CC(C)(C)C)nc(C)n1
InChIKey: UWIAVYPOSIEYKP-UHFFFAOYSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4KLH9
Assay: Antagonist activity at rat GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 477.66, ALogP 3.73, HBA 8, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): NC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc(S(N)(=O)=O)cc3)c2O)n1
InChIKey: GKYNUVBYTSGKLD-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 EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 531.62, ALogP 3.71, HBA 8, HBD 3, PSA 154.19, QED 0.29
Compound (SMILES): C[C@@]1(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: XKONRMXLBXCJAM-AWEZNQCLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 379.4, ALogP 3.82, HBA 4, HBD 2, PSA 50.41, QED 0.78
Compound (SMILES): Cc1cc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: OWKTUDWWRQBTFL-SANMLTNESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 613.81, ALogP 1.88, HBA 12, HBD 6, PSA 188.24, QED 0.13
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(Nc3ccc(Cl)cc3F)ncnc21
InChIKey: DQQRUZXAWKTVAO-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 414.22, ALogP 2.22, HBA 8, HBD 3, PSA 105.32, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCN2c1nc(C)nc2c(Cc3ccccc3)c[nH]c12.Cl
InChIKey: PJTABVADAQGTMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition measured after 10 mins by ELISA method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 370.46, ALogP 4.56, HBA 4, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): Cc1cc(OCCCn2ccc3ccc(C(=O)O)cc32)cc(C)c1Cl
InChIKey: YRJHHCYWQVFPEX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.84, ALogP 5.08, HBA 3, HBD 1, PSA 51.46, QED 0.63
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(N4CCN(C)CC4)cc([N+](=O)[O-])c3)c2)[nH]1
InChIKey: SICPCCQPWGKEBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 519.61, ALogP 5.4, HBA 8, HBD 2, PSA 103.22, QED 0.19
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1
InChIKey: KGQXZQCTOLKXIS-HDSGJDLKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 501.59, ALogP 5.41, HBA 7, HBD 2, PSA 97.27, QED 0.46
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: GTCGOWXPZOMCOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1963 nM (pChEMBL 5.710000038146973)
Descriptors: MW 495.4, ALogP 5.2, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): CCOC(=O)C1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1
InChIKey: VVEBIOAPFYKOEJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.48, ALogP 1.27, HBA 10, HBD 1, PSA 120.76, QED 0.62
Compound (SMILES): O=C1c2ccccc2N[C@H](c2ccccc2F)N1CCN1CCC(N2C(=O)c3ccccc3N[C@@H]2c2ccccc2F)CC1
InChIKey: ZMXNWFRGUZJFLG-LQJZCPKCSA-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 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 593.68, ALogP 6.26, HBA 5, HBD 2, PSA 67.92, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1)C2.[Br-]
InChIKey: SJDPCJIYDYUWEN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 374.46, ALogP 3.64, HBA 3, HBD 0, PSA 39.41, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: GTLCQXCIFPDOSV-WMPMYZHYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 4130.83
Compound (SMILES): CNc1nc(NCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: FATQYLGZPDKQQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 324.38, ALogP 3.3, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
InChIKey: DQSCBDQEXPEZEO-FTNKSUMCSA-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 [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.22, ALogP 0.57, HBA 8, HBD 4, PSA 207.13, QED 0.29
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCn3ccnc3)cc1OC2(C)C
InChIKey: WJRVVIKOSPKUCK-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in forskolin-stimulated cAMP level measured from 3 data points after 30 mins
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.57, ALogP 5.11, HBA 6, HBD 1, PSA 73.58, QED 0.39
Compound (SMILES): Oc1ccc(-c2ncc(C3CCNCC3)o2)cc1
InChIKey: UOWWLNJITKMBSU-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 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 244.29, ALogP 2.51, HBA 4, HBD 2, PSA 58.29, QED 0.85
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(C(F)(F)F)ccc23)cc1F
InChIKey: ZMFNOHRIULKSCC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 313.23, ALogP 4.6, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)NCCC(F)(F)F
InChIKey: YYSWXOGEMBMHTL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 499.51, ALogP 6.85, HBA 5, HBD 3, PSA 78.79, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(CN2CC[S+]([O-])CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: MUZLRNIRKDVCIS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 541.47, ALogP 3.02, HBA 8, HBD 1, PSA 89.88, QED 0.45
Compound (SMILES): Cc1nc(N=C(N)N)nc2cc(Cl)ccc12
InChIKey: MVYMTIYXJWGXQY-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 235.68, ALogP 1.5, HBA 3, HBD 2, PSA 90.18, QED 0.58
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: KMKTZMSHPRWKSW-YWWLGCSWSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.55, ALogP 1.75, HBA 6, HBD 4, PSA 94.06, QED 0.31
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccccc21
InChIKey: FSZPBEJXPLYQPF-LYRGGWFBSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorecein probe based spectrofluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.43, ALogP 3.62, HBA 5, HBD 3, PSA 122.35, QED 0.54
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCN(C4CCCCC4)CC3)ccc12
InChIKey: NPAHFAYATIIHCN-QDPGVEIFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 459.63, ALogP 5.71, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cn(C)c5ccccc45)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: FOYVLGNZQPYXSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 537.67, ALogP 5.6, HBA 7, HBD 3, PSA 90.45, QED 0.2
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1
InChIKey: IHYSKNGVHFSDKI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 506.68, ALogP 4.67, HBA 8, HBD 3, PSA 102.07, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)cn1
InChIKey: XNRRBPGMIAMEFW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 360.42, ALogP 2.86, HBA 6, HBD 1, PSA 71.86, QED 0.61
Compound (SMILES): O=C(NCCCc1ccccc1O)c1cc2ccc(O)cc2oc1=O
InChIKey: VFNPSKKBRLJDNM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant human AKR1B10 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 339.35, ALogP 2.57, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1C
InChIKey: VUDJPBPVCUEFHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 435.49, ALogP 4.37, HBA 6, HBD 1, PSA 81.81, QED 0.34
Compound (SMILES): CCN(C)C(=O)Oc1cc(OC(=O)N(C)CC)cc(C(O)CNC(C)(C)CC)c1.Cl
InChIKey: OXLMGEHERDARNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.53, ALogP 3.4, HBA 6, HBD 2, PSA 91.34, QED 0.65
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: BRGNHBBHFPKJDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 518.93, ALogP 5.81, HBA 5, HBD 4, PSA 108.04, QED 0.33
Compound (SMILES): COc1cc(F)cc(F)c1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl
InChIKey: ZOCFQAKFYJRDLZ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.43, ALogP 2.28, HBA 7, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): CCCCCn1c(C)c(Br)c(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: CZFKJLBTIZVDNM-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 388.31, ALogP 2.19, HBA 5, HBD 1, PSA 73.1, QED 0.76
Compound (SMILES): CNCCN1CC(NCc2cccc(Cl)c2)C1
InChIKey: DUACCTUMSKZJAG-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 253.78, ALogP 1.33, HBA 3, HBD 2, PSA 27.3, QED 0.8
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2F)cs1
InChIKey: IATAMRTZRQRCPO-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 = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 531.65, ALogP 5.21, HBA 7, HBD 0, PSA 70.81, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2c(C)n(-c3ccc(-c4ccccc4)cc3)c3ccc(OC)cc23)cc1
InChIKey: RVELPQFQFFFRHM-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 687.82, ALogP 6.4, HBA 7, HBD 2, PSA 115.73, QED 0.15
Compound (SMILES): N#Cc1cccc(-c2cccc(Cl)c2CC(c2cccnc2)c2cccnc2)c1
InChIKey: FUKQYCGWZVFJSV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 2865 nM (pChEMBL 5.539999961853027)
Descriptors: MW 395.89, ALogP 6.04, HBA 3, HBD 0, PSA 49.57, QED 0.41
Compound (SMILES): CCCCNC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: JZIFICQFFOAPPW-MTNYTLHYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 441.62, ALogP 6.58, HBA 2, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3cccc(OC(F)(F)F)c3)cc2)c1OC
InChIKey: ZYQBCOUFRAOIQQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.42, ALogP 5.36, HBA 6, HBD 1, PSA 73.86, QED 0.51
Compound (SMILES): CC1(C)CCC(=O)Nc2cc(Nc3nc(NC4CC4)c4occc4n3)ccc21
InChIKey: VHGFTNDTUFBOIR-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.45, ALogP 4.55, HBA 6, HBD 3, PSA 92.08, QED 0.62
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: UVEBMCRIHHZDFG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 482.63, ALogP 4.68, HBA 9, HBD 2, PSA 82.1, QED 0.5
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: JEHFHLMSWJBKDX-VEELZWTKSA-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 analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 327.86, ALogP 4.81, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(F)c2c(=O)n1-c1cc[nH]n1
InChIKey: BJUKZWFZIWUDAU-ZETCQYMHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.82, ALogP 2.03, HBA 9, HBD 4, PSA 153.42, QED 0.39
Compound (SMILES): CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(C3COC3)c2)n1
InChIKey: BJCQNMRAVQDEOW-JOCHJYFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 432.49, ALogP 2.9, HBA 10, HBD 1, PSA 130.66, QED 0.49
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC(=O)OCCCCC#N)cc1OC2(C)C
InChIKey: PILCYBQINBJYBH-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in forskolin-stimulated cAMP level measured from 3 data points after 30 mins
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.49, ALogP 4.78, HBA 5, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): O=C(O)COc1ccc2ccn(CCCOc3cccc4ccccc34)c2c1
InChIKey: GMKPEGHVQUETQQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 375.42, ALogP 4.73, HBA 4, HBD 1, PSA 60.69, QED 0.45
Compound (SMILES): COc1ccc(C2C(C#N)=C(NC(=O)CN3CCN(c4ccccc4)CC3)Oc3c2c(=O)oc2ccccc32)cc1
InChIKey: FNSAEVBFZGDWQS-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 548.6, ALogP 4, HBA 8, HBD 1, PSA 108.04, QED 0.36
Compound (SMILES): CN(C)CCOc1ccc2nc(NCc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)sc2c1
InChIKey: FUGSZAXEFFNZCQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.04, ALogP 6.15, HBA 6, HBD 3, PSA 78.52, QED 0.26
Compound (SMILES): COc1ccccc1CCc1ccc2nc(N)nc(N)c2n1
InChIKey: PFPKHGQHOXGUOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 295.35, ALogP 1.98, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccc(N(C)C)cc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: CGTKMBSZFMJTQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 527.67, ALogP 5.17, HBA 7, HBD 3, PSA 88.76, QED 0.23
Compound (SMILES): O=C1C[C@@H]2CS[C@]3(C(=O)Nc4cccc(Br)c43)[C@H](c3ccc(Br)cc3)[C@H]2CN1c1ccccc1F
InChIKey: ACVGMHKJMJLYGW-DTQNUGEQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 616.35, ALogP 6.7, HBA 3, HBD 1, PSA 49.41, QED 0.35
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1
InChIKey: GTKAQHJSWUEEHE-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.48, ALogP 3.97, HBA 6, HBD 2, PSA 114.44, QED 0.45
Compound (SMILES): Fc1cc(-c2c[nH]c3cnccc23)ccn1
InChIKey: JWPRBWJPSBXQOO-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 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 213.22, ALogP 2.76, HBA 2, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H](CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C
InChIKey: VWYSQZKANFQAJM-IGRPPLTQSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 4130.83
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: LZEVYDMMVXULHO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 589.14, ALogP 4.89, HBA 7, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): CCCCCCCCCCNc1cc(C)nc(NCCN(C)C)n1
InChIKey: YTWXKAWNLYIAPW-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of phosphatidyl serine liposome-stimulated dynamin 2 GTPase activity (unknown origin) assessed as reduction orthophosphate release using GTP as substrate after 30 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.54, ALogP 4.31, HBA 5, HBD 2, PSA 53.08, QED 0.5
Compound (SMILES): N=C(N)c1cccc(CN)c1
InChIKey: IXEKVJHHZCSSAI-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 149.2, ALogP 0.43, HBA 2, HBD 3, PSA 75.89, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2ccccc2c1N1CCCCCC1
InChIKey: OCYKDMNCVKMAQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from mGluR5 (unknown origin) measured after 60 mins
Measurement: Ki = 310.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.49, ALogP 4.45, HBA 4, HBD 0, PSA 50.27, QED 0.69
Compound (SMILES): O=C(c1n[nH]c2ccccc12)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: FOHAQDUMVOQUFN-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 479.37, ALogP 5.21, HBA 3, HBD 1, PSA 69.3, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1
InChIKey: MHQJLGSHTNDCGV-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 EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 442.48, ALogP 3.13, HBA 8, HBD 2, PSA 137.4, QED 0.47
Compound (SMILES): COC(=O)c1c(F)cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1F
InChIKey: JYZDMBCSWZPKJL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 509.31, ALogP 3.33, HBA 6, HBD 1, PSA 102.01, QED 0.62
Compound (SMILES): N[C@H]1C[C@]1(F)c1cccc([N+](=O)[O-])c1
InChIKey: CQCIZCKDQSUHLJ-IUCAKERBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 196.18, ALogP 1.49, HBA 3, HBD 1, PSA 69.16, QED 0.58
Compound (SMILES): CCN1CCC(C(=O)NCc2ccc(OC)cc2C(F)(F)F)CC1
InChIKey: QQMCZYUMTKITHN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.38, ALogP 3.06, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)CC1
InChIKey: ZRSLYLSFMXMLDY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.45, ALogP 1.72, HBA 8, HBD 1, PSA 108.62, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccccc2)nc2sc3c(c12)CCC3
InChIKey: AAIHOQORNARFIA-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 268.34, ALogP 3.14, HBA 3, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(N2C=CN(C)C=C2)S1
InChIKey: CLUBYPXOTKFJIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 76870 nM (pChEMBL 4.110000133514404)
Descriptors: MW 350.47, ALogP 2.22, HBA 6, HBD 1, PSA 69.88, QED 0.9
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4cc(Cl)ccn4)c23)no1
InChIKey: BXXYGTWHLNOZTQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.82, ALogP 3.02, HBA 8, HBD 2, PSA 107.68, QED 0.56