lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(Cl)cc4)c32)ccc1Cl
InChIKey: AQLQSVMBTLUCHI-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 547.91, ALogP 8.74, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): O=C(NCCCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: QCDDREXJCIDOSP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 412.5, ALogP 3.84, HBA 5, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(CC(C)C)cc3Cl)ccc21
InChIKey: GNGAVTXFLGBJLX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 454.01, ALogP 5.85, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3)c2)cc1
InChIKey: DACRDBBZZLRWTQ-BQASJOSNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant TCPTP (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 837.89, ALogP 9.58, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): COc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: HSHWJQGGJKYMDI-KBPLZSHQSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 348.25, ALogP 0.67, HBA 7, HBD 4, PSA 173.22, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OC(C)C)cc1)n2CCN1CCOCC1
InChIKey: IRLVQBIORUSXPZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.63, ALogP 5.21, HBA 7, HBD 0, PSA 65.55, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ITAUGKARDSVBHC-VNHOCEMUSA-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 1007.2
Compound (SMILES): CCNC(=O)n1ncc2nccc(Nc3ccnc(-c4cc(F)ccc4F)c3)c21
InChIKey: VTZBBQMFTROBRY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 394.39, ALogP 4.09, HBA 6, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): CC(C)C(NC(=O)/C(=C/c1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1)C(=O)O
InChIKey: ZLBLDUHEUUQMNK-PXLXIMEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by DAMGO and forskolin addition by GloSensor assay
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 464.61, ALogP 4.3, HBA 4, HBD 3, PSA 89.87, QED 0.51
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccccc3)CC2)nc2ccsc12
InChIKey: YPYUJSWPJVIHTQ-UHFFFAOYSA-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 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 483.64, ALogP 6.49, HBA 7, HBD 2, PSA 82.86, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc(Oc3ccccc3C)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: JEPXNUFFZSVTLA-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 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 482.54, ALogP 7.11, HBA 4, HBD 3, PSA 96.89, QED 0.26
Compound (SMILES): Fc1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1
InChIKey: GAUCZJDSZBGRTC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 264.3, ALogP 4.38, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OSGXBCIFKMQEAD-VNHOCEMUSA-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 1006.22
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: HYRAAEJASGQYNP-IPZCTEOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.48, ALogP 5.43, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCOc1cc(NC(=O)CCCCCNC(=O)[C@H](N)Cc2ccccc2)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: WUVVCJMIMBXXIV-JOCHJYFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.56, ALogP 3.28, HBA 7, HBD 3, PSA 145.82, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QDVDTASXZDDPJL-ZHECQJHESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 993.14, ALogP -2.25, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3ccccc32)cc1
InChIKey: QDPVGLNUJIYJDL-HSZRJFAPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I] phenylacetyl-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2 from human recombinant vasopressin V1a receptor expressed in HEK293 after 2 hrs by liquid scintillation counting method
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 400.48, ALogP 4.72, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): Cn1c(-c2c(Cl)cccc2Cl)nc2c(NC(=O)C3CC3)nccc21
InChIKey: OZZBTVGQWIBTTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.23, ALogP 4.29, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=C(O)c1cccc(CN2CCC(NC(=O)c3cc(Br)c(Br)[nH]3)CC2)c1
InChIKey: COLZGNZZRJPXEZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.18, ALogP 3.63, HBA 3, HBD 3, PSA 85.43, QED 0.6
Compound (SMILES): COC(=O)[C@]12CC[C@@H](/C(C)=N\O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: GEGSJYUMWPWWMT-TWAIEWBISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 529.76, ALogP 7.02, HBA 6, HBD 1, PSA 85.19, QED 0.18
Compound (SMILES): COc1ccc(NC(=S)NCCN(C)C)cc1Cl
InChIKey: XMTMNCSIIKTNGP-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 287.82, ALogP 2.2, HBA 3, HBD 2, PSA 36.53, QED 0.81
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(C(=O)NCc1ccc3c(c1)OCO3)CC(=O)N2
InChIKey: QBBQZRRHYAPUAL-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.43, ALogP 1.32, HBA 9, HBD 3, PSA 148.94, QED 0.42
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1
InChIKey: COYPHMJWMCMIIQ-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.96, ALogP 4.42, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)c(F)c2)CC1
InChIKey: MWIRCYNNEJUTJA-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 410.4, ALogP 4.38, HBA 4, HBD 1, PSA 69.02, QED 0.7
Compound (SMILES): COc1ccccc1CCNCC1CC1c1cc(F)ccc1OC.Cl
InChIKey: ZXYIVQBKEQXPHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 329.42, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CCOCC3)n2)CC1
InChIKey: NYSMPXTZJPGQRE-INIZCTEOSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 526.9, ALogP 2.7, HBA 8, HBD 2, PSA 131.16, QED 0.54
Compound (SMILES): Cc1nnc([C@H]2[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)C3(CCCCC3)N2C)o1
InChIKey: SVOTZYXGQXSWIL-UNIVCBNLSA-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 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 515.42, ALogP 6.19, HBA 5, HBD 1, PSA 71.26, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: OGKIYPYMXDSAIK-FSNAXOAFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3364.73
Compound (SMILES): Cc1[nH]c(-c2ccccc2NC2CCCCC2F)cc1C(N)=O
InChIKey: RAHSDUALEIQREA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 315.39, ALogP 3.78, HBA 2, HBD 3, PSA 70.91, QED 0.8
Compound (SMILES): O=C(N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1)N1CCOCC1
InChIKey: PANOFJZOLKOPTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 619.7, ALogP 5.58, HBA 6, HBD 2, PSA 103.69, QED 0.27
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3F)ccc12
InChIKey: XZNIHPHRQFVOBX-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.4, ALogP 4.55, HBA 4, HBD 1, PSA 68.01, QED 0.56
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCCCC1
InChIKey: VAPHZNNLLMUXPK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.42, ALogP 3.04, HBA 7, HBD 1, PSA 88.31, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)nn1
InChIKey: FNYVACVUJCYTFL-DCFHFQCYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 445.56, ALogP 5.41, HBA 5, HBD 1, PSA 75.55, QED 0.55
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: LPAUJHOSCCPEFW-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.48, ALogP 3.45, HBA 6, HBD 2, PSA 100.63, QED 0.49
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: RDGGIYYOAIQPFG-VVTIBKNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 829.9, ALogP 6.46, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccc(I)cc1
InChIKey: MGBANFQMLFPFNN-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 361.2, ALogP 2.13, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): Cc1ccccc1Cc1ccc(N2CCC[C@@]2(C)CC(=O)O)cc1
InChIKey: MLFYAKJTGYHPMF-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 323.44, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCC(n5cnnc5)CC4)c3)c2c1
InChIKey: JISLCSZPVIZUET-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr in presence of 5 mM ATP by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.49, ALogP 3.85, HBA 7, HBD 1, PSA 84.75, QED 0.54
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: ZNFRUVZPVKADAA-VGSWGCGISA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylation measured after 6 days by alphaLISA method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 430.37, ALogP 4.61, HBA 3, HBD 0, PSA 11.41, QED 0.6
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccc(F)cc3)nc3sc(C)cc23)C1=O
InChIKey: VUMJDYPHUKJCQA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) D835Y mutant expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 266.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 368.39, ALogP 3.45, HBA 6, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): O=C(O)CC1CCOC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
InChIKey: WQAXDVQHRBGDLA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 474.48, ALogP 4.88, HBA 5, HBD 2, PSA 91.34, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)CN3CCCC4=C3C(=O)N(C)C4=O)nn2)cn1
InChIKey: XKHNSDTXIUZEFW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.42, ALogP 1.13, HBA 7, HBD 1, PSA 108.39, QED 0.78
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNC1CCOCC1
InChIKey: QPAGOTNPJABYCP-FITNPZAZSA-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 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.64, ALogP 3.8, HBA 5, HBD 2, PSA 49.42, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccc(F)cc2)C1
InChIKey: NMQSZTPFFUGIPB-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 = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 366.42, ALogP 1.67, HBA 6, HBD 2, PSA 95.42, QED 0.84
Compound (SMILES): CCN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: SALDCSUVUPPELW-SSZFMOIBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transrepression activity at human PPARgamma expressed in HEK293 cells assessed as inhibition of TNFalpha induced NF-kappaB promoter activity pretreated for 4 hrs followed by TNFalpha stimulation after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 369.45, ALogP 3.31, HBA 6, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): C=C(C)[C@@H](O)Cc1c(O)c(C(C)=O)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(OC)c(C(C)=O)c2O)c1O
InChIKey: SQUFHQRMJAUERE-IAXKEJLGSA-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 570.68, ALogP 5.79, HBA 9, HBD 6, PSA 164.75, QED 0.14
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(OC)cccc21
InChIKey: KVYLEWAHIAGMGX-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.47, ALogP 2.28, HBA 6, HBD 1, PSA 82.33, QED 0.75
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3cccc(S(N)(=O)=O)c3)c12
InChIKey: OZQVGUFNMQCNHT-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 314.33, ALogP 0.73, HBA 6, HBD 3, PSA 151.54, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc2ccccc2c1)B(O)O
InChIKey: MJQXNCHZINHFLD-ZEQRLZLVSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.37
Compound (SMILES): COc1cccc2c1CC(N(C)C)CC2
InChIKey: VKACGGQZJQUCMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 205.3, ALogP 2.11, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CC(=O)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIKey: CUHUENXIIBWWOF-AAEUAGOBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 4 uM ATP by microfluidic assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 285.35, ALogP 1.4, HBA 4, HBD 1, PSA 65.12, QED 0.86
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C)s1
InChIKey: FULDSPKQUPKPFG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.69, ALogP 5.37, HBA 7, HBD 0, PSA 70.81, QED 0.34
Compound (SMILES): COc1cc(Cl)c(/C=C2\CN(C(C)C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)cc1OC
InChIKey: XJGBVDCXGFMFGB-PQEHHWQQSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly preincubated with enzyme followed by GTP addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.99, ALogP 4.83, HBA 6, HBD 0, PSA 64.55, QED 0.6
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2ccsc12
InChIKey: DKFABCPZJXASIY-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 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 538.68, ALogP 5.81, HBA 8, HBD 2, PSA 117.16, QED 0.27
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCc1ccncc1
InChIKey: KTJJBDWFIZKCIT-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.6, ALogP 4.3, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): COC1=CC(=O)C(=O)C(CCCCCCCCCCO)=C1OC
InChIKey: UTRVBVYVFCGSBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 324.42, ALogP 3.07, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): Cc1ccccc1CNc1cnn(C)c(=O)c1Cl
InChIKey: CHRZREREJAMYBV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.73, ALogP 2.35, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): COc1cccc(/C=C/C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: IDCRIBXBCQEBNT-MLGNEBNUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 582.66, ALogP -0.73, HBA 10, HBD 7, PSA 201.7, QED 0.14
Compound (SMILES): Cn1cc(-c2nccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: YLVCWFHLFJVRJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 636.76, ALogP 2.94, HBA 11, HBD 2, PSA 120.99, QED 0.32
Compound (SMILES): NCc1ccnc(OC2CCCCC2)c1
InChIKey: ULGNIWUOIJPCIG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 206.29, ALogP 2.25, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): CCOc1ccc(CNc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: BJWPCCLMFZLRJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.6, ALogP 5.58, HBA 5, HBD 1, PSA 59.39, QED 0.43
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4cccc(OC)c4)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: ZKIRTFGYQVXNGL-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.59, ALogP 3.72, HBA 7, HBD 1, PSA 96.35, QED 0.39
Compound (SMILES): Cc1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(Cl)ccc32)c1
InChIKey: IEWRPAILASDPDG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.88, ALogP 4.25, HBA 4, HBD 1, PSA 76.37, QED 0.68
Compound (SMILES): COCCn1cc(NC(=O)c2csc(-c3nncn3C(C)C)n2)cn1
InChIKey: NWXGFDVFXJMUDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using biotin-MBP as substrate after 20 mins by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 361.43, ALogP 2.08, HBA 9, HBD 1, PSA 99.75, QED 0.69
Compound (SMILES): C[C@@H](COc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)cc2)o1)NC(N)=O
InChIKey: MFORBPPQKWXOMO-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate and measured after 2 hrs by scintillation counting analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 423.47, ALogP 4.36, HBA 6, HBD 2, PSA 108.84, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3nc[nH]c3n2)cc1
InChIKey: ZVHABBMEQZWREZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk9/human full-length Cyclin T expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 290.31, ALogP 0.74, HBA 6, HBD 3, PSA 126.65, QED 0.65
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: QESQUQBNRUZICQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human MDA-MB-435S cells using lysophosphatidyl choline as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 393.9, ALogP 6.44, HBA 3, HBD 1, PSA 42.23, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: DVYYEMWLFPLZPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.73, ALogP 2.22, HBA 5, HBD 4, PSA 116.22, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2S(C)(=O)=O)C(=O)C1(C)C
InChIKey: ATZMZZJKKDYBNG-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-CD3/anti-CD28-mediated IFNgamma production preincubated for 1 hr followed by anti-CD3/anti-CD28 activation measured after overnight incubation by AlphaLisa assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 524.53, ALogP 2.37, HBA 8, HBD 1, PSA 130.97, QED 0.56
Compound (SMILES): CNCCc1cccc(OC)c1
InChIKey: MCGDBHZRFQKLBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 165.24, ALogP 1.46, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(F)cc3)cc1)C2.[Br-]
InChIKey: HRBPRLSGSDWCKT-YLFUTEQJSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 390.43, ALogP 4, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1
InChIKey: WYFCZWSWFGJODV-MIANJLSGSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using methylsulfonyl-D-cyclohexylglycylGly-Arg-AMC as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 659.08, ALogP 3.21, HBA 9, HBD 2, PSA 153.86, QED 0.29
Compound (SMILES): CO[C@@H]1CCN(Cc2cc([C@]3(C)CCSC(N)=N3)c(F)cc2F)C1
InChIKey: FSKVGYAMIKBJFU-PXAZEXFGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.45, ALogP 2.85, HBA 5, HBD 1, PSA 50.85, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=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: LQONRMWHMIFESD-DSUVSHDVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b 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 985.2, ALogP -4.23, HBA 14, HBD 13, PSA 415.18, QED 0.03
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: FIDFOKXGSVPIKA-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D 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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.03, ALogP 6.16, HBA 4, HBD 0, PSA 42.01, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)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: MNJLKDBAVMOOKB-IHZBLBIESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 850.78, ALogP 2.47, HBA 7, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): C/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIKey: CBQSQQCAFNEQFL-YDIHSEQDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 432.56, ALogP 4.33, HBA 6, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-CVEARBPZSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: AYLVXKWWEPHVOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of CP55940-induced Ca2+ flux preincubated for 10 mins followed by agonist addition by Fluor-4 AM dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.56, ALogP 3.67, HBA 4, HBD 1, PSA 46.5, QED 0.82
Compound (SMILES): O=C1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: OCJNALOVLBONTF-UHFFFAOYSA-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 -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 417.92, ALogP 3.91, HBA 6, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccc(N(C)C)cc1
InChIKey: RESWMTFMCXVNAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 462.62, ALogP 5.48, HBA 6, HBD 1, PSA 53.01, QED 0.26
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2o1
InChIKey: FSLWZIRTOUAUNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 434.5, ALogP 3.13, HBA 8, HBD 1, PSA 83.45, QED 0.35
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12
InChIKey: RATQMQSQVVIPRC-FQEVSTJZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 624.74, ALogP 5.6, HBA 10, HBD 2, PSA 115.58, QED 0.25
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
InChIKey: HTONIJRZZRKKQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by ALPHA screen assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.41, ALogP 2.6, HBA 3, HBD 0, PSA 57.69, QED 0.87
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCC2CCOC2)cc1F
InChIKey: FNDAXQFHRLFJSB-UHFFFAOYSA-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 -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.93, ALogP 3.97, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): CCn1nc(-c2cccc3ccncc23)cc1-c1ccc(N)nn1
InChIKey: YAEFYOXNEFOBQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 316.37, ALogP 3.16, HBA 6, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2c2ccc(F)cc2)cc1
InChIKey: UHACPNZILKCXOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 442.47, ALogP 2.67, HBA 5, HBD 3, PSA 120.93, QED 0.54
Compound (SMILES): CNc1cccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)c1
InChIKey: ISPQNYIDKVVKFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged full length recombinant human LCK expressed in baculovirus expression system using TK-substrate-biotin after 40 mins by HTRF assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 331.78, ALogP 3.92, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: BQCNBMZYCKJLND-QHCPKHFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 522.65, ALogP 4.61, HBA 6, HBD 3, PSA 120.33, QED 0.23
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccccn4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@]314.O=S(=O)(O)O.O=S(=O)(O)O
InChIKey: AIQCKSWTTFIFBJ-XVGUITFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 630.77, ALogP 3.24, HBA 8, HBD 1, PSA 112.51, QED 0.4
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(N)=O)nc2-3)no1
InChIKey: OHSPVJFJVRIKGA-DVUMAKGASA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK in human HeLa cells assessed as decrease in antilymphotoxin-beta receptor antibody-stimulated p52 translocation from cytoplasm to nucleus after 5 hrs
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.42, ALogP 2.78, HBA 6, HBD 2, PSA 107.17, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se][Se]C[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1
InChIKey: DQLMPACNTUYQMO-KYJUHHDHSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 734.7