lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: GQHOZRVWFHUSGK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 268.71, ALogP 3.53, HBA 3, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c(F)c1
InChIKey: DZQVRWZWGODWHB-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 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 429.4, ALogP 3.35, HBA 6, HBD 2, PSA 106.69, QED 0.61
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)OC21CCN(c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn2)CC1
InChIKey: YYEOGOCGDPAYFM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 508.46, ALogP 5.01, HBA 6, HBD 2, PSA 108.41, QED 0.37
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](C)C(N)=O
InChIKey: AZIAPQRBCIAHTO-USXIJHARSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 397.46, ALogP 1.83, HBA 4, HBD 4, PSA 135.51, QED 0.42
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(CN3CCCCC3)on2)COc2ccccc21
InChIKey: ZDSBJQYOCAGAGG-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 1.81, HBA 6, HBD 1, PSA 87.91, QED 0.87
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3ccc(Cl)c(N(C)C)c3)c(NC(=O)COCc3ccc(Cl)cc3)cc2NC1=O
InChIKey: QAJONOUXOCLNEH-JOCHJYFZSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 629.5, ALogP 5.01, HBA 8, HBD 3, PSA 135.3, QED 0.25
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1
InChIKey: CTFXOUXSBGMYTJ-MRVPVSSYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.21, ALogP 1.36, HBA 6, HBD 1, PSA 89.93, QED 0.61
Compound (SMILES): CCCCCCCCCCCNC1=N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OPJTVWWSISLBHY-FXUDXRNXSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 330.47, ALogP 0.96, HBA 6, HBD 5, PSA 105.31, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(CNC(=O)CCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: VRSVKYKDBAVLGE-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.68, ALogP 4.45, HBA 8, HBD 4, PSA 141.48, QED 0.14
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nnc(-c3ccncc3)n2Cc2ccccc2)c1
InChIKey: KZLYWFHUGVPTGF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 474.57, ALogP 4.93, HBA 6, HBD 2, PSA 84.73, QED 0.32
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cnc5ccccc5c4)cc3)c12
InChIKey: FRGHNLRLGIIDDA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.44, ALogP 5.13, HBA 4, HBD 3, PSA 95.59, QED 0.4
Compound (SMILES): Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1
InChIKey: UVVDQBVYPPCDJF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 267.31, ALogP 3.57, HBA 3, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cc(Cl)ccc1Cl)B(O)O
InChIKey: GVVHQXLTHYDTPM-PMACEKPBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 480.2
Compound (SMILES): COc1cccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C2CC2)c1
InChIKey: CTMHATKTIDUKBM-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.41, ALogP 2.71, HBA 5, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1Br)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIKey: HFDNJWSRCJRIEB-ZOWNYOTGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 443.3, ALogP 2.05, HBA 5, HBD 3, PSA 95.99, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C
InChIKey: SFMJNHNUOVADRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Irreversible inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 2 to 60 mins followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 524.6, ALogP 5.01, HBA 6, HBD 2, PSA 110.16, QED 0.24
Compound (SMILES): COc1cc(=O)n(C)nc1-c1ccccc1Oc1ccccc1
InChIKey: MDTCYTNEBYQKFC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 308.34, ALogP 3.25, HBA 5, HBD 0, PSA 53.35, QED 0.74
Compound (SMILES): CC(=O)CCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: LCVLNLUSZZETCK-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.55, ALogP 6.48, HBA 5, HBD 2, PSA 70.67, QED 0.23
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C(=O)O)CC(C)(C)OC2
InChIKey: YJHDEETZZLDHEI-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.51, ALogP 3.73, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2F)cn2ncnc12
InChIKey: PVISRXZAOZYYCY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 386.29, ALogP 2.98, HBA 7, HBD 1, PSA 94.3, QED 0.58
Compound (SMILES): COc1ccccc1N1CCC12CCN(CCCSc1nnc(-c3ccccc3)n1C)CC2
InChIKey: DEFGNQZVXMMHQJ-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 463.65, ALogP 4.72, HBA 7, HBD 0, PSA 46.42, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@H]2CCCOC2)cc1F
InChIKey: CUKXCYUCHNHBBC-JTQLQIEISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.9, ALogP 3.57, HBA 6, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
InChIKey: GMHLRRHIOCDMQV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 330.44, ALogP 3.64, HBA 4, HBD 2, PSA 74.73, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MFDCOYFVCZKXCL-MDUNCXBVSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1207.41
Compound (SMILES): COc1cccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
InChIKey: RTNKFVVXJBHIGP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of N-terminal 6His-tagged human DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) at preincubated for 15 mins followed by [3H]-SAM addition measured after 120 mins by radioactive methylation assay
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 363.41, ALogP 2.65, HBA 9, HBD 0, PSA 83.02, QED 0.49
Compound (SMILES): Oc1cccc(C2C[C@H]3CC[C@H](C2)N3CCCc2ccccc2)c1
InChIKey: AKHZTZTXFUYYJF-NHCUHLMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 321.46, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: LDGOUFROEBYKNR-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.6, ALogP 5.51, HBA 6, HBD 2, PSA 92.15, QED 0.41
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(NC(=O)CBr)cc3)n2)c1
InChIKey: KMCDXXUBPYNMMR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 522.36, ALogP 4.32, HBA 7, HBD 3, PSA 123.06, QED 0.31
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1
InChIKey: HHTIJHCFCZBRNC-JTQLQIEISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.42, ALogP 2.09, HBA 8, HBD 2, PSA 88.23, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(N)=O)C2.[Br-]
InChIKey: FIWPFDRVIPYHQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.93, ALogP 3.39, HBA 4, HBD 1, PSA 82.5, QED 0.56
Compound (SMILES): CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2C[C@]3(C)O[C@]3(C)[C@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12
InChIKey: QYJHRILRWPBICK-YIIBBUJCSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant KGA (unknown origin) using glutamine as substrate
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 530.66, ALogP 2.93, HBA 8, HBD 2, PSA 118.12, QED 0.42
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3ccc(-c4ccc(F)cc4)cc3C(=O)N2)CC1
InChIKey: FUVBTYXJLSUKIP-STMWAROFSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546, ALogP 4.99, HBA 5, HBD 2, PSA 100.45, QED 0.45
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1
InChIKey: RMHUUXBXQCLMOK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 541.48, ALogP 5.45, HBA 5, HBD 2, PSA 87.9, QED 0.35
Compound (SMILES): CCN(Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O)Cc1ccccc1OC
InChIKey: HHSXWPACPVXXFV-WKIKZPBSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 475.54, ALogP 5.06, HBA 7, HBD 1, PSA 77.46, QED 0.43
Compound (SMILES): COc1cc(Br)c(C[C@H]2C[C@H]2C(=O)O)cc1OC
InChIKey: INVIZPYOHVPWLS-IONNQARKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 315.16, ALogP 2.73, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): CC1(C)C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2ccc(F)c(O)c21
InChIKey: BBICQKYRAXECKV-PZJWPPBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human THP1 cells assessed as receptor-mediated anti-inflammatory activity by measuring inhibition of LPS-induced IL-8 production
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.41, ALogP 4.5, HBA 4, HBD 4, PSA 85.35, QED 0.45
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OC)c(OC)c1
InChIKey: COGZFTVGCHVXRH-XMHGGMMESA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 480.58, ALogP 4.64, HBA 7, HBD 1, PSA 68.62, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QQKWGDBFQCFAHT-DAOCNEKMSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 591.71, ALogP -0.38, HBA 8, HBD 8, PSA 247.42, QED 0.07
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2(CN3CCCC3)CC2)cc1F
InChIKey: XQNPGEXHLFHSFB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 444.99, ALogP 4.02, HBA 6, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: CGFBDTUAFZLISI-OLYMUSNHSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1951.51
Compound (SMILES): Cc1ccc(Nc2ncncc2C(O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: BFABGZAJXQTMET-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 = 1893 nM (pChEMBL 5.71999979019165)
Descriptors: MW 376.48, ALogP 2.23, HBA 6, HBD 2, PSA 95.42, QED 0.83
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: AFKJOTFKRGZSHP-NRVYVHGTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 840.99, ALogP -1.39, HBA 9, HBD 10, PSA 289.83, QED 0.07
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccc(-c2cnc(-c3c[nH]c4ccccc34)[nH]2)c1
InChIKey: SFQDRNVLKSMOHW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing human APP K595N/M596L double mutant assessed as decrease in amyloid beta 42 and amyloid beta 40 level after overnight incubation by ELISA method
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 396.43, ALogP 5.62, HBA 2, HBD 3, PSA 73.57, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: TWAATHLIBXIZMY-IFLLZMBLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1011.33
Compound (SMILES): CNc1cccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: LKEXUXDPEXQHGR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 6704 nM (pChEMBL 5.170000076293945)
Descriptors: MW 318.42, ALogP 3.86, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): Cc1cccc(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: IGXJDTXWRZUDMH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP 3.9, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CCN(CC)CCCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: RKKHGUZSFXKPLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 318.46, ALogP 3.85, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2c(=O)c3cc4c(=O)n(Cc5ccc(S(N)(=O)=O)cc5)c(=O)c4cc3c2=O)cc1
InChIKey: FGKGBXOTDLKUOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 295.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 554.56, ALogP -0.7, HBA 10, HBD 2, PSA 198.46, QED 0.27
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2cccc(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: AUUZIEHJJBQQIG-VNYTWHDVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 435.95, ALogP 2.15, HBA 5, HBD 1, PSA 73.32, QED 0.79
Compound (SMILES): NC(=O)c1c[nH]c2nc(N)nc(N[C@H]3CC[C@H](O)CC3)c12
InChIKey: MGGSRUMGOBISBK-LJGSYFOKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.33, ALogP 0.35, HBA 6, HBD 5, PSA 142.94, QED 0.55
Compound (SMILES): O=C(Nc1nccn2cc(-c3ccccc3)nc12)c1ccccc1
InChIKey: ZBZLIMXLZLGHSQ-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP production by [3H]cAMP competition binding based scintillation counting method
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 314.35, ALogP 3.65, HBA 4, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2cc(-c3cccnc3)nn2)cc1
InChIKey: YWSALSKBBBBCFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 384.44, ALogP 3.42, HBA 6, HBD 2, PSA 98.72, QED 0.5
Compound (SMILES): CC(C)C(=O)c1ccc(OCc2ccc(CNC(=O)c3cn(C)cn3)cc2)c(C(F)(F)F)c1O
InChIKey: RYINQFMHVVYWNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 475.47, ALogP 4.49, HBA 6, HBD 2, PSA 93.45, QED 0.47
Compound (SMILES): CNC(=O)C(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: VDWAHCBRCUHWHK-IRFCIJBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa-type opioid receptor expressed in HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 481.42, ALogP 2.34, HBA 4, HBD 1, PSA 72.96, QED 0.67
Compound (SMILES): CNCCN1CCC(NCc2cccc(Cl)c2)CC1
InChIKey: YIUMMBZHUSYONF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of methyl transfer activity of PRMT6 (unknown origin) using 3H-SAM as cofactor and biotin labeled peptide substrate by scintillation proximity assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 281.83, ALogP 2.11, HBA 3, HBD 2, PSA 27.3, QED 0.84
Compound (SMILES): N#Cc1cc(Cl)c(-c2nc3ccnc(Nc4cc(N)ncn4)c3[nH]2)c(Cl)c1
InChIKey: SMHNRWYUXYBKCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.23, ALogP 3.92, HBA 7, HBD 3, PSA 129.19, QED 0.48
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)n2n1
InChIKey: WCXPUTJZKXHALD-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 2.28, HBA 6, HBD 3, PSA 99.75, QED 0.64
Compound (SMILES): O=C1/C(=C/c2ccc(I)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JJAWOYXUCMECPB-PMDSDZCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 555.41, ALogP 3.82, HBA 5, HBD 2, PSA 70, QED 0.45
Compound (SMILES): O=C(N[C@H]1CC[C@@H](C(=O)O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: XIKFXEUSDBQREV-PGVSUWNVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 588.51, ALogP 5.54, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: LIYLICKKTYEDQP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from recombinant human MOR expressed in HEK cell membranes incubated for 60 mins
Measurement: Ki = 6.91 nM (pChEMBL 8.15999984741211)
Descriptors: MW 349.26, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1cc(N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)ccn1
InChIKey: UVWNHFOPMTVKHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.47, ALogP 1.91, HBA 8, HBD 2, PSA 106.26, QED 0.71
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2Cl)n1)N1CCCCC1
InChIKey: SWPGMAMLXBDJQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.26, ALogP 4.74, HBA 3, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): CCCCC(=O)OCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: JMDDPPFHZMIMII-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 400.56, ALogP 6.01, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(Cc2ccccc2)CC1
InChIKey: NGNHIFNAYXAKDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.48, ALogP 2.86, HBA 9, HBD 1, PSA 113.22, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PQCXEFURFXSKIG-UTLBBGHISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 1743.06
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O)c(O)c1
InChIKey: FVHDOCPXBGEYRE-XVNBXDOJSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by absorbance based analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@@H]3CN([C@H]4CCc5cccc(F)c54)C[C@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-AYRHNUGRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to His tagged human EED (77 to 441 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): CCCCCCCCN1CCC2(CC1)O[C@@H](CCO)Cc1ccccc12
InChIKey: BWSASKZXNWFVEF-NRFANRHFSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 359.55, ALogP 4.66, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WDFOQWYGTLNGLU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.41, ALogP -0.11, HBA 10, HBD 1, PSA 115.41, QED 0.8
Compound (SMILES): COc1cccc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)c1
InChIKey: YTELBMUUMCZECB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.01, ALogP 7.57, HBA 4, HBD 0, PSA 27.05, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN1CCNCC21
InChIKey: BSZHBKNJHFKROD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.09, ALogP 4.31, HBA 9, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(C(=O)NCc3cnn(C)c3)C2)[nH]n1
InChIKey: CQMZJIILHVIKFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.42, ALogP 1.05, HBA 5, HBD 2, PSA 95.91, QED 0.85
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1cccnc1)n2CCN1CCOCC1
InChIKey: IDTNUMFNBPLSLU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 431.54, ALogP 3.82, HBA 7, HBD 0, PSA 69.21, QED 0.44
Compound (SMILES): COc1ccc(NC(=S)NCCN2CCOCC2)cc1Cl
InChIKey: GIWMAITYUJGWGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293F cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.85, ALogP 1.97, HBA 4, HBD 2, PSA 45.76, QED 0.81
Compound (SMILES): Cc1cc(Oc2ccccc2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: DUSIGXGNDHTSFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 390.49, ALogP 4.66, HBA 4, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): N#Cc1ccnc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)c1
InChIKey: MWEQLWHNRFPCEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.23, ALogP 4.94, HBA 5, HBD 2, PSA 90.28, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ZTATWAZNWYWBQD-DQLPHRTQSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1437.78
Compound (SMILES): O=C(O)CCn1c(=O)oc2cc(Cl)c(Cl)cc21
InChIKey: MIGAKMWKMLYGJX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 276.07, ALogP 2.38, HBA 4, HBD 1, PSA 72.44, QED 0.93
Compound (SMILES): O=C(NCCCc1ccc(O)cc1)c1cc2ccccc2oc1=O
InChIKey: YSSVZZNDRWDQQF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 2.86, HBA 4, HBD 2, PSA 79.54, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: FXDNMIHYFCBOCB-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in tamoxifen-sensitive human MCF7:WS8 cells assessed as inhibition of estradiol-induced response after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 430.48, ALogP 6.04, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: BGMKYXXBLIPWNR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 2173 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.48, ALogP 5.54, HBA 3, HBD 3, PSA 79.46, QED 0.48
Compound (SMILES): Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCCCC3)n2)c1C
InChIKey: IQTAGCYFOGDSOY-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 24 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 5.62, HBA 8, HBD 3, PSA 111.72, QED 0.38
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(OCCCSc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: WPZMNBVWWODJJH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 456.55, ALogP 2.9, HBA 8, HBD 3, PSA 125.65, QED 0.26
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCCC2=O)CN1
InChIKey: PLUURWYWSCCXKK-AUSIDOKSSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 493.63, ALogP 2.72, HBA 5, HBD 1, PSA 68.78, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc4ccccc4c3)c3ccccc32)cc1.Cl
InChIKey: DECYCDLYCTUGKI-QTCZRQAZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 504.63, ALogP 6.45, HBA 4, HBD 1, PSA 71.16, QED 0.27
Compound (SMILES): CSc1ccccc1C1CCCN1C(=O)C(NC(=O)NCc1ccc(N)cc1)c1ccccc1
InChIKey: VTRDNEOWTJUMQS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Inhibition of C-terminal His6-tagged CypB (unknown origin) expressed in Escherichia coli C41(DE3) using Suc-Ala-Ala-Cis-Pro-Phe-pNA as substrate by spectrophotometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.63, ALogP 4.89, HBA 4, HBD 3, PSA 87.46, QED 0.34
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(C#N)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: MDKVYZZHQMKYIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 403.45, ALogP 1.82, HBA 7, HBD 1, PSA 120.62, QED 0.7
Compound (SMILES): C1=C2CN3CCCC/C=C\CC[C@@H]4CN(CCCC/C=C\CC[C@H]1C3)CC[C@@H]24
InChIKey: UOAQLFVPXKOHCQ-ZUCXHZAFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20s constitutive proteasome beta2 trypsin-like activity in human erythrocytes using Boc-Leu-Arg-Arg-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.64, ALogP 5.82, HBA 2, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VFYKXEFKIXTSJK-KOQOBOHUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1024.19
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1
InChIKey: IVUIBIRRERFFHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 463.58, ALogP 4.92, HBA 3, HBD 2, PSA 65.2, QED 0.38
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)N=C(c2ccccc2)c2ccccc21
InChIKey: DEAWOLVGKIRLSP-PMERELPUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 701.89, ALogP 5.5, HBA 8, HBD 3, PSA 150.25, QED 0.1
Compound (SMILES): COc1cc2nc(N(C)c3ccccc3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: LSNVRHZIUYXNRN-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 407.52, ALogP 3.92, HBA 7, HBD 1, PSA 62.75, QED 0.66