lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: SNDDSFQHMKVOBS-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 4.54, HBA 3, HBD 1, PSA 69.97, QED 0.67
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2cc[nH]c(=O)c12
InChIKey: ZVBYYZLLHHAMEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 316.36, ALogP 4.62, HBA 2, HBD 2, PSA 57.88, QED 0.58
Compound (SMILES): O=c1c2cc(F)c(NCCCN3CCCC3)cc2nc2n1CC/C2=C\c1ccc(OCc2ccccc2)cc1O
InChIKey: LGAZTXPYLZBTFA-JJIBRWJFSA-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 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 540.64, ALogP 5.66, HBA 7, HBD 2, PSA 79.62, QED 0.27
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1CC2
InChIKey: OHJJBEBQZVAYHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to wild type human biotin labelled p38 alpha (9 to 352 residues) expressed in sf21 insect cells SPR analysis
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 559.62, ALogP 4.3, HBA 7, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): Cc1c(Cc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIKey: XHMGCXQHNDCUAX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 379.85, ALogP 4.61, HBA 4, HBD 1, PSA 60.05, QED 0.56
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCCNC2)cc1F
InChIKey: LIHVVJGOVIYMEC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 418.95, ALogP 3.54, HBA 6, HBD 3, PSA 83.12, QED 0.64
Compound (SMILES): NCc1ccc(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)cc1
InChIKey: MCTNGARCDMPDNT-FTJBHMTQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 412.58, ALogP 4.13, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): Cc1csc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c12
InChIKey: NEQUYNFKQDRNGP-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 462.58, ALogP 3.47, HBA 8, HBD 3, PSA 102.07, QED 0.4
Compound (SMILES): C[n+]1c2ccccc2c(-c2ccc(F)cc2)c2ccccc21.F[B-](F)(F)F
InChIKey: ARPIRDNTBBMMOV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.35, ALogP 4.62, HBA 0, HBD 0, PSA 3.88, QED 0.36
Compound (SMILES): CC(=O)N1CCCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
InChIKey: BOIHDVKRPXGSLH-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 452.62, ALogP 3.72, HBA 4, HBD 0, PSA 30.03, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(CNc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4[nH]ccc34)c2)cc1
InChIKey: XYAHCBBYQXKXDF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 556.64, ALogP 5.3, HBA 7, HBD 3, PSA 122.29, QED 0.24
Compound (SMILES): N[C@H]1CC[C@@H](CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: UDLDRWWTJMCAEM-PHIMTYICSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 418.95, ALogP 3.67, HBA 6, HBD 3, PSA 97.11, QED 0.66
Compound (SMILES): CN(C)c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
InChIKey: RCYQMCZETBLKND-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 by flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 433.52, ALogP 4.83, HBA 7, HBD 1, PSA 79.72, QED 0.41
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N(CCO)C3CCCCC3)c12
InChIKey: USTRGQRKAKECMH-UHFFFAOYSA-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 300.37, ALogP 1.54, HBA 6, HBD 3, PSA 114.85, QED 0.79
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCN(c4ccccc4)CC3)c12
InChIKey: NAGGDTHCTOVRBH-UHFFFAOYSA-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 319.37, ALogP 1.74, HBA 6, HBD 2, PSA 97.86, QED 0.75
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)c2)C3=O)ccc2c1COC2=O
InChIKey: VTMMFZGLCRRUEW-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 451.52, ALogP 1.92, HBA 7, HBD 1, PSA 92.08, QED 0.71
Compound (SMILES): O=C(O)C(=O)O.Oc1cccc([C@@]23CCC[C@@H]([C@@H]2O)N(C/C=C/c2ccccc2)CC3)c1
InChIKey: LNKXVLMUVQQXRH-JTZCOHMISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 0.741 nM (pChEMBL 9.130000114440918)
Descriptors: MW 349.47, ALogP 3.96, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(C(F)(F)F)cc3)noc2C(F)(F)F)c(F)c1
InChIKey: FQWDLNQVENFUOW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 495.32, ALogP 6.25, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)c1
InChIKey: XKRKCLXACCAXIS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 494.59, ALogP 8.09, HBA 3, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(OC(F)(F)F)cc1)C2
InChIKey: IXUWKDINJWESQG-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as decrease in formation of 6beta-hydroxytestosterone from testosterone after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 345.23, ALogP 2.53, HBA 7, HBD 0, PSA 88.65, QED 0.62
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCC4CCCC4)ccc31)OCO2
InChIKey: WXLDFOOIWYKOLI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 2156 nM (pChEMBL 5.670000076293945)
Descriptors: MW 583.64, ALogP 5.9, HBA 7, HBD 2, PSA 124.29, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CCC1CC2Nc1ncnc(Nc2ccc(S(C)(=O)=O)cc2F)c1[N+](=O)[O-]
InChIKey: UJJAYFSIIJGOJH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 536.59, ALogP 3.87, HBA 10, HBD 2, PSA 156.66, QED 0.41
Compound (SMILES): c1c2c(cc3c1OCO3)[C@@H]1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): O=C(CC[C@H](NC(=O)c1ccccc1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: APDPXKPLRPNYCX-QHCPKHFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 3.07, HBA 4, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): Cc1cccc(C(=O)NC(=[Se])NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: RIEFJMCVHIRSGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 514.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 424.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: QQKKUXDWNLDDDZ-XCJHVSIHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 2095.64
Compound (SMILES): Cc1cncc(Cc2ccc(-c3ccoc3)nc2)c1
InChIKey: XVBAAEZLMRHWDY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 250.3, ALogP 3.64, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(OC)cc3)c(C)c2)ncn1
InChIKey: HCUFYQJNOZITEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 4.27, HBA 6, HBD 3, PSA 97.4, QED 0.59
Compound (SMILES): CN(C)c1ccc(CNCc2ccc3ccc(N)nc3c2)cc1
InChIKey: JEOSSXMVBYPUED-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 306.41, ALogP 3.17, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): OB(O)c1ccccc1CN1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: LMBLXMWDAGCPAY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in rat adipocytes assessed as reduction in lipolysis by measuring glycerol concentration incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.18
Compound (SMILES): O=C(c1nc(-c2cccc3ccccc23)cs1)N1CCOCC1
InChIKey: NCLXAJFGEKRKSS-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 324.4, ALogP 3.44, HBA 4, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1nnnn1C
InChIKey: DGHAETRIZAUHNA-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 >= 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 304.36, ALogP 2.91, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): O=c1ccc2ccc(OCCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIKey: XCOBFKVCBHODFF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 363.46, ALogP 4.13, HBA 4, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WFTHOJCUJHBJLJ-ABVUEGDBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 484.6, ALogP 4.79, HBA 4, HBD 2, PSA 84.5, QED 0.36
Compound (SMILES): CCCN(CCCCOc1ccn2nccc2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IWAHIMCMPBOXKG-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): COc1cc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1-c1cccc(C(N)=O)c1
InChIKey: XCVFQMNYKCFHPH-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 571.51, ALogP 5.46, HBA 6, HBD 2, PSA 97.13, QED 0.31
Compound (SMILES): Clc1ccc2c(NC3=NCC4(CN5CCC4CC5)N3)ncnn12
InChIKey: OYEJQWOXIANAAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 331.81, ALogP 1.22, HBA 7, HBD 2, PSA 69.85, QED 0.82
Compound (SMILES): NS(=O)(=O)Oc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1
InChIKey: YIKUFOBGYAZSNW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1/E1 substrate and NADH after 10 mins by HPLC based radio-detection method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 411.41, ALogP 3.21, HBA 6, HBD 2, PSA 106.69, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1)C(N)=O
InChIKey: ISMYEXUMMHRDHS-ADEKQWJRSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His/FLAG-tagged Leishmania infantum TryR dimerization assessed as dimer disruption after 1 hr by ELISA
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1022.22
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)C(O)C3)c(O)c1C(C)=O
InChIKey: WBBFPTADSLHEAT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by RP-HPLC analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 570.68, ALogP 5.68, HBA 9, HBD 5, PSA 153.75, QED 0.19
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: BHLZQOKQEWHIPN-WVSUBDOOSA-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
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 508.34, ALogP 3.15, HBA 10, HBD 3, PSA 123.14, QED 0.35
Compound (SMILES): CC1(O)CCN(c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)CC1
InChIKey: KWOZKOJXFLWQSE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 406.49, ALogP 2.93, HBA 8, HBD 2, PSA 114.19, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[C@@H](N)C2)c2ccc(C#N)cc2)cc1
InChIKey: NLQJGBPHXYHNAJ-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 398.49, ALogP 1.62, HBA 5, HBD 1, PSA 107.5, QED 0.82
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12
InChIKey: COPYQHSGLDXCIJ-ZRBLBEILSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 600.79, ALogP 4.68, HBA 11, HBD 2, PSA 124.81, QED 0.27
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CC(C)(C)C(=O)O)cc3)ccc12
InChIKey: PHJNOPUDEUHYKJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.47, ALogP 5.05, HBA 4, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: IWXUFFLJNSEMGZ-UHFFFAOYSA-L
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 level after 40 mins by mass spectrometric method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 782.03, ALogP 7.07, HBA 8, HBD 0, PSA 73.66, QED 0.07
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)Oc2ccc3c(C)cc(=O)oc3c2[N+](=O)[O-])cc1
InChIKey: CGOGIDGJBXMEJH-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 473.55, ALogP 5.68, HBA 7, HBD 0, PSA 116.72, QED 0.12
Compound (SMILES): CCCn1c(=O)n2c3c(cccc31)C[C@@H](N(C)CCCCNC(=O)c1cc3ccccc3[nH]1)C2
InChIKey: KRNPJKNJUZRFIL-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.59, ALogP 3.76, HBA 5, HBD 2, PSA 75.06, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1)NO
InChIKey: JRPTYRWYKMRIIY-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 354.36, ALogP 1.91, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): CCNc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: BSQRZHCDRKROCR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.44, ALogP 3.73, HBA 6, HBD 2, PSA 68.3, QED 0.64
Compound (SMILES): N=C(N)N1CCCC(Cc2cccc3ccoc23)C1
InChIKey: WTKJOCPPKQFOKK-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) using histone H3[21 to 44, K27MeO] as substrate and SAM as co-factor measured after 2 hrs by LC-MS/MS method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.34, ALogP 2.58, HBA 2, HBD 2, PSA 66.25, QED 0.64
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1OC
InChIKey: JKZPYPCQYQOWSK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 490.6, ALogP 4.44, HBA 8, HBD 0, PSA 74.78, QED 0.34
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(N)=O)ccn1
InChIKey: PNFMVADNCOGWME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) in presence of 4 uM 2-OG
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 307.4, ALogP -0.32, HBA 5, HBD 2, PSA 91.56, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(CO)cc3n2)C[C@H](C)O1
InChIKey: PNVPFJFQLFNCRW-TXEJJXNPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 364.47, ALogP 1.63, HBA 8, HBD 1, PSA 70.95, QED 0.89
Compound (SMILES): CNC(C)(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
InChIKey: HXFVZOYBPSIUHZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 518.08, ALogP 5.57, HBA 8, HBD 3, PSA 105.24, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CO)C(=O)N[C@H]1C/C=C\C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZVGVXZWSFZQQFB-RMFAVBQBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at human APJ receptor expressed in HEK293 cells assessed as dissociation of Galphai1 from Gbetagamma subunit after 5 mins by BRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1431.67
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3cccc4sccc34)CC1)CCCC2.Cl
InChIKey: HBGJFYOVFMCFCV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 407.58, ALogP 4.52, HBA 5, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): CC(C)=CCc1cc(C2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: CUFAXDWQDQQKFF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 5.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): COc1ccc(CNC[C@H]2C[C@@H]2c2cc(F)ccc2OC)cc1.Cl
InChIKey: XLQMRJRGDKBHBK-CVLQQERVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cnc(-c5c[nH]c6cc(OC(F)(F)F)ccc56)[nH]4)c3)[nH]c2c1
InChIKey: LQXJWGPGXHISOC-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 477.42, ALogP 6.81, HBA 3, HBD 3, PSA 82.38, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FAAZTHVEPPRZQA-AIDMMIJQSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 619.85, ALogP 7.21, HBA 4, HBD 4, PSA 134.51, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCOP(N)(=O)N(CCCl)CCCl
InChIKey: AWXKATNXTVAFSM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 607.27, ALogP 5.78, HBA 7, HBD 2, PSA 111.83, QED 0.13
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1
InChIKey: YBQPTPBTTDQLMD-UHFFFAOYSA-N
Target: Meprin A subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16819
Assay: Inhibition of recombinant human meprin alpha expressed in S2 insect cells using Abz-YVADAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 394.41, ALogP 1.09, HBA 6, HBD 3, PSA 133.24, QED 0.45
Compound (SMILES): COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1.Cl
InChIKey: QFUDEYSYQTZIBR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 53000 nM (pChEMBL 4.276000022888184)
Descriptors: MW 377.45, ALogP 2, HBA 7, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1cnc[nH]1
InChIKey: PZFGJJSDAMTYRU-IISPMBILSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 374.4, ALogP 2.37, HBA 4, HBD 4, PSA 107.11, QED 0.51
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CUESUYYCNBCHJO-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 465.35
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: YTPXYIVSJNRZCQ-VLGXOXMCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 825.01, ALogP 1.84, HBA 8, HBD 8, PSA 244.94, QED 0.06
Compound (SMILES): CNCCN1CCC(NCc2cccc(OC(F)(F)F)c2)CC1
InChIKey: ZNBKLHMBCOAKBM-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 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 331.38, ALogP 2.36, HBA 4, HBD 2, PSA 36.53, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)c(-c2ccc(-c3ccccc3)cc2)c1
InChIKey: ASHPRZYGCOMVHO-WYMLVPIESA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.4, ALogP 4.55, HBA 3, HBD 2, PSA 58.56, QED 0.41
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OCC(F)(F)F)c1
InChIKey: QWMNIEYXRHWCEB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 518.46, ALogP 4.83, HBA 6, HBD 1, PSA 86.63, QED 0.43
Compound (SMILES): CCN(CC)CCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: MIVXLVIUXDGSMV-FYWRMAATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 16880 nM (pChEMBL 4.769999980926514)
Descriptors: MW 382.5, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): Brc1ccc(-c2c3nc(c(-c4ccc(Br)cc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: HLSIXGGPSHGWHZ-XGGOTWSRSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 774.52, ALogP 11.64, HBA 4, HBD 2, PSA 83.14, QED 0.19
Compound (SMILES): C=C(C)COc1ccc2c(c1)O/C(=C\c1ccc(C(=O)O)cc1)C2=O
InChIKey: VEAFGJAIYVVLAI-NVMNQCDNSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase assessed as enzyme-inhibitor complex using varying levels of xanthine as substrate by Line-weaver burk plot analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 336.34, ALogP 3.96, HBA 4, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(C(N)=O)cc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: KAKLMCIXPDDABV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 503.57, ALogP 4.77, HBA 6, HBD 1, PSA 86.38, QED 0.45
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Cl)c3)CC2)nc2ccsc12
InChIKey: HEJNMEKMCPQANR-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-VCABWLAWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 using Boc-Lys-(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: UOCLQDXADVVNRE-QCUYGVNKSA-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 by microbeta scintillation counting
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 549.33, ALogP 1.04, HBA 12, HBD 3, PSA 148.92, QED 0.3
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1[C@H](CO)c1ccccc1
InChIKey: HRSNHMRHSYFCLY-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.51, ALogP 2.79, HBA 6, HBD 3, PSA 103.37, QED 0.55
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: UUHBORGJBOZMRT-FLLNZLDLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 844.76, ALogP 2.41, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): CC1(C(=O)N2CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC2)COC1
InChIKey: PXGPXEYZLBZDLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 579.58, ALogP 4.39, HBA 8, HBD 2, PSA 127.74, QED 0.36
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC4CCCC4)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: DFRJFTICYRROSD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 489.59, ALogP 6.36, HBA 4, HBD 0, PSA 48, QED 0.37
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC2CCCCC2)c(=O)c2ccccc21
InChIKey: IETJTGBGCASYDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 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 371.48, ALogP 2.8, HBA 5, HBD 1, PSA 73.1, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)nc3nc4n(-c5ccc(S(N)(=O)=O)cc5)nc(C(C)=O)n4c(=O)c23)cc1
InChIKey: WYEKATGEEIIFLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 572.63, ALogP 3.68, HBA 11, HBD 1, PSA 151.54, QED 0.3
Compound (SMILES): O=C(CCNCc1ccccc1)NO
InChIKey: PFEWRCHYOZKKDK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.23, ALogP 0.67, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(N3CCOCC3)c3ccccc3[n+]2C)c(O)c1.[I-]
InChIKey: QVPMFHDLTSGHFX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.56, ALogP 4.22, HBA 4, HBD 1, PSA 39.82, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cccc(/C=N/c3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: KQSHTMCDCFNUJS-RNIAWFEPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 781.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): CCCOc1ccc2c(c1)c(=O)c(Cc1cccc(-c3nnn[nH]3)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: MODHKIOUVGRQCC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 803.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 567.6, ALogP 4.6, HBA 9, HBD 2, PSA 141.45, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(/C=C/C#N)cc4C)c4sccc4n3)CC2)cc1
InChIKey: LFZXUYIYSMYDAR-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 567.72, ALogP 6.89, HBA 9, HBD 1, PSA 100.37, QED 0.17
Compound (SMILES): CCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: PIXKGBJULNYOEX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 373.5, ALogP 3.37, HBA 7, HBD 2, PSA 71.54, QED 0.69
Compound (SMILES): Fc1cc2[nH]cc(Cc3c[nH]c4cc(F)c(F)cc34)c2cc1F
InChIKey: IZIJUPXVPBMXDJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 318.27, ALogP 4.8, HBA 0, HBD 2, PSA 31.58, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: PVFNDFZQGWYILU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 343.39, ALogP 4.56, HBA 3, HBD 3, PSA 78.01, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C)c3ccc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4)cc32)cc1
InChIKey: BQWKDCFGSCYAAE-PKTZIBPZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 5.5, HBA 3, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): CCCCCCCCCOCCCC[C@@H]1OC[C@@H](N)[C@@H]1O
InChIKey: JHUZJOFCLYHJPP-IKGGRYGDSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.47, ALogP 3.01, HBA 4, HBD 2, PSA 64.71, QED 0.51
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2c1sc1ccccc12
InChIKey: BOGWJEHAHIJXJG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin stimulated INSR phosphorylation in human HeLa cells preincubated for 1 hr followed by insulin addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.58, ALogP 4.23, HBA 10, HBD 2, PSA 107.01, QED 0.36
Compound (SMILES): O=C(NC[C@]1(O)CO[C@H](CN2C(=O)c3ccccc3C2=O)[C@H]1O)c1ccccc1Cl
InChIKey: KUTKRJSFFIMSSW-LZJOCLMNSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.84, ALogP 0.86, HBA 6, HBD 3, PSA 116.17, QED 0.61
Compound (SMILES): c1ccc(CCN2CCCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: ZPFKAULIVVXNSX-MHZLTWQESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 384.57, ALogP 5.05, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)NCCCO
InChIKey: SKSODJFNGKPVOB-BFPMNZARSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradiol-induced PgR mRNA levels after 24 hrs by RT-PCR method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.59, ALogP 5.16, HBA 3, HBD 3, PSA 69.56, QED 0.41