lovingscience/chembl-v37-raw-activities huggingface dataset:
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 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 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 264.3, ALogP 4.38, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): Cc1cc(Oc2ccc(C(F)(F)F)cn2)ccc1C(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIKey: OXUMLBDODONKDO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.31
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: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1006.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: OFQXUBZKUZBPCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 529.45, ALogP 4.59, HBA 6, HBD 4, PSA 122.03, QED 0.28
Compound (SMILES): OCc1noc(-c2ccc(N3CCC4(COc5ccccc54)C3)nn2)n1
InChIKey: BMEXGPOTTUHAQD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 351.37, ALogP 1.56, HBA 8, HBD 1, PSA 97.4, QED 0.76
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: HYRAAEJASGQYNP-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (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 = 1294 nM (pChEMBL 5.889999866485596)
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: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H] (Arg8)-vasopressin from human vasopressin V2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 400.48, ALogP 4.72, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2cccc3ncnn23)c(F)c1
InChIKey: KIMDFRBRYJBQCN-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 238.22, ALogP 2.41, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): Cn1c(-c2c(Cl)cccc2Cl)nc2c(NC(=O)C3CC3)nccc21
InChIKey: OZZBTVGQWIBTTR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: Binding affinity to Escherichia coli ATCC 25922 DNA gyrase B by surface plasmon resonance assay
Measurement: Kd = 11200 nM (pChEMBL 4.949999809265137)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 13990 nM (pChEMBL 4.849999904632568)
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), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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 measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.43, ALogP 1.32, HBA 9, HBD 3, PSA 148.94, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3cccc(C)c3)nn1)CC2
InChIKey: FOEUDAXYHUVHEG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 527.63, ALogP 4.49, HBA 8, HBD 1, PSA 90.74, QED 0.32
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1
InChIKey: COYPHMJWMCMIIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
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 = 565 nM (pChEMBL 6.25)
Descriptors: MW 410.4, ALogP 4.38, HBA 4, HBD 1, PSA 69.02, QED 0.7
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3nnn(C(C)c4c(F)cc5ncc(-c6cnn(C)c6)cc5c4F)c3n2)cc1F
InChIKey: LUAJMKDHKDZHQN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 543.51, ALogP 4.22, HBA 9, HBD 1, PSA 116.3, QED 0.35
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 = 95.5 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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
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: Ki = 21 nM (pChEMBL 7.679999828338623)
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: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
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 2 (E352 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
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 recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.4, ALogP 4.55, HBA 4, HBD 1, PSA 68.01, QED 0.56
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KTLHOZRLLZNYFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 488.67, ALogP 5.96, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccccc3F)nc12
InChIKey: UHGAHHDHPVOIAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.5, ALogP 3.47, HBA 8, HBD 1, PSA 85.81, QED 0.62
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: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.42, ALogP 3.04, HBA 7, HBD 1, PSA 88.31, QED 0.59
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cccc(F)c1)C3
InChIKey: YSADUIZWTDSWKF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 499.61, ALogP 5.45, HBA 6, HBD 1, PSA 56.15, QED 0.34
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 human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 445.56, ALogP 5.41, HBA 5, HBD 1, PSA 75.55, QED 0.55
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(OC)c2)ncc1Cl
InChIKey: AFOUHBZWCRGOQQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 557.01, ALogP 4.93, HBA 8, HBD 4, PSA 134.34, QED 0.23
Compound (SMILES): O=C(O)[C@H](CC(=O)C1(S)CCCCC1)Cc1ccc(-c2ccsc2)cc1
InChIKey: JZDOZGUEQWEOTO-SFHVURJKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.55, ALogP 5.25, HBA 4, HBD 2, PSA 54.37, QED 0.64
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: LPAUJHOSCCPEFW-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.48, ALogP 3.45, HBA 6, HBD 2, PSA 100.63, QED 0.49
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3[C@@]2(c2ccc(/C=C/C(=O)O)cc2)C(F)F)cc1
InChIKey: XYMCJJPVJGRECP-FKXIABOPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 463.52, ALogP 6.18, HBA 3, HBD 2, PSA 60.77, QED 0.43
Compound (SMILES): CC(=O)Oc1cc(-c2ccccc2)n(C(C)=O)c1
InChIKey: WKSITCBIIIHVSF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AR in Sprague-Dawley rat lens using DL-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 243.26, ALogP 2.74, HBA 4, HBD 0, PSA 48.3, QED 0.76
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 inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 829.9, ALogP 6.46, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): C[C@H](NC(=O)C(CC(=O)C(S)c1ccccc1)Cc1ccc(Br)cc1)C(=O)O
InChIKey: KIZOEXOTWHGYPM-ISWZSGDOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.38, ALogP 3.83, HBA 4, HBD 3, PSA 83.47, QED 0.49
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 repleted medium after 5 days by presto blue assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
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: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 323.44, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): Cc1nnsc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIKey: LOOCLEXNNUYQIM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.48, ALogP 2.53, HBA 6, HBD 2, PSA 101.05, QED 0.59
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: HQXBNUFWZWPWLK-QFIPXVFZSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 517.65, ALogP 1.66, HBA 8, HBD 5, PSA 162.22, QED 0.31
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 by TR-FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
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 OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.37, ALogP 4.61, HBA 3, HBD 0, PSA 11.41, QED 0.6
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CN4CCC3CC4)nc12
InChIKey: OAHDWJJTZZUJFW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 313.36, ALogP 0.49, HBA 4, HBD 3, PSA 104.11, QED 0.77
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#CC4(O)CCCCC4)c3)nc2n(CCC)c1=O
InChIKey: JBTMZKQKMFKUNR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 438.53, ALogP 2.27, HBA 8, HBD 2, PSA 110.73, QED 0.57
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) expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 273.7 nM (pChEMBL 6.559999942779541)
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 = 73 nM (pChEMBL 7.139999866485596)
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: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 446.64, ALogP 3.8, HBA 5, HBD 2, PSA 49.42, QED 0.6
Compound (SMILES): O=C(O)c1cccc(Cc2c(N3CCOCC3)nn3cc(Cl)ccc23)n1
InChIKey: QCFWGHNLXRWDPA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 372.81, ALogP 2.51, HBA 6, HBD 1, PSA 79.96, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccc(F)cc2)C1
InChIKey: NMQSZTPFFUGIPB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 366.42, ALogP 1.67, HBA 6, HBD 2, PSA 95.42, QED 0.84
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3ccccc3Cl)nn3cc(Cl)ccc23)n1
InChIKey: RGRJKXLHYAGXDB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.25, ALogP 4.99, HBA 4, HBD 1, PSA 67.49, QED 0.53
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: Transactivation activity at Gal4 fused full length human PPARgamma LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
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: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by PGH2 addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 2.28, HBA 6, HBD 1, PSA 82.33, QED 0.75
Compound (SMILES): Cc1cc(N/N=C/c2c[nH]c3ccccc23)nc2ccccc12
InChIKey: HOPAVFQBMNGJJG-CIAFOILYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 300.37, ALogP 4.47, HBA 3, HBD 2, PSA 53.07, QED 0.43
Compound (SMILES): CC1CCC(NC2CCCc3c2[nH]c2ccccc32)C1.Cl
InChIKey: VNZIWHHPFVZVMA-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 268.4, ALogP 4.32, HBA 1, HBD 2, PSA 27.82, QED 0.83
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.37
Compound (SMILES): O=S(=O)(F)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: XXXOVBLFVXXWRB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 380.4, ALogP 4.09, HBA 6, HBD 1, PSA 84.84, QED 0.54
Compound (SMILES): COc1cccc2c1CC(N(C)C)CC2
InChIKey: VKACGGQZJQUCMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.4, HBA 4, HBD 1, PSA 65.12, QED 0.86
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NC1CCCC1)c1nnnn1-c1cccc(Oc2ccccc2)c1
InChIKey: BUDGICYOEPITJV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 529, ALogP 5.91, HBA 7, HBD 3, PSA 117.95, QED 0.23
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: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 2266 nM (pChEMBL 5.639999866485596)
Descriptors: MW 527.69, ALogP 5.37, HBA 7, HBD 0, PSA 70.81, QED 0.34
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: DVAOOLCNXJXJAY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.51, ALogP 5.87, HBA 3, HBD 0, PSA 46.61, QED 0.38
Compound (SMILES): Nc1nc2c(nc(Br)n2CC(COCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: AIOXJOXDUZOLAY-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of N-terminal hexa-histidine-tagged human HGPRT using PRib-PP as substrate in presence of guanine by Hanes plot analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 506.14, ALogP -0.62, HBA 9, HBD 6, PSA 223.11, QED 0.18
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1cc2ccccc2n1C(=O)OC)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-].[Na+]
InChIKey: VZGFFFZTTFIUMI-FUKQNADPSA-M
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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 641.81, ALogP 4.82, HBA 7, HBD 4, PSA 159.07, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1
InChIKey: HAWKNDGUADSETE-NDENLUEZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 390.51, ALogP 5.31, HBA 4, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): Fc1ccc(CC(c2cccnc2)c2cccnc2)c(-c2cn[nH]c2)c1
InChIKey: SHVDMDQPEQEXDE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 4.38, HBA 3, HBD 1, PSA 54.46, QED 0.58
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells preincubated for 10 mins followed by ATP addition measured after 1 hr by DELFIA/Time-Resolved fluorometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 538.68, ALogP 5.81, HBA 8, HBD 2, PSA 117.16, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](SCc1ccc(Cl)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: BXSYEELDYWTYEZ-PKUKCYOKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1020.9 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1223.85
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 assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 5-lipoxygenase in human neutrophils assessed as inhibition of A23187-induced product formation using arachidonic acid as substrate preincubated for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 636.76, ALogP 2.94, HBA 11, HBD 2, PSA 120.99, QED 0.32
Compound (SMILES): Cl.NCC1OB(O)c2c(OCc3ccccc3)ccc(Cl)c21
InChIKey: WWEPGYXJNHZXGB-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 303.55
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 measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
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: Ki = 353.4 nM (pChEMBL 6.449999809265137)
Descriptors: MW 436.6, ALogP 5.58, HBA 5, HBD 1, PSA 59.39, QED 0.43
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: GOBMOKARRFVQQW-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.96, ALogP 5.78, HBA 2, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4cccc(OC)c4)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: ZKIRTFGYQVXNGL-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to ZsGreen fused-CECR2 bromodomain (M404 to H515 residues) (unknown origin) expressed in human U2OS-C433 cells co expressing (MDPKKKRKVDPKKRKVDPKKKRKV) assessed as induction of protein bromodomain localization from chromatin by measuring formation of large nuclear puncta by fluorescence based assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 391.88, ALogP 4.25, HBA 4, HBD 1, PSA 76.37, QED 0.68
Compound (SMILES): NC(=O)Cc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: QDRAEXWSWSOQJD-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.34, ALogP 2.27, HBA 4, HBD 2, PSA 80.9, QED 0.76
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) assessed as reduction in JNK phosphorylation by cell based assay
Measurement: EC50 = 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 4.36, HBA 6, HBD 2, PSA 108.84, QED 0.5
Compound (SMILES): CC(=O)NCC1CNc2ccccc2C1
InChIKey: HMJNIQILHXFWII-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 204.27, ALogP 1.41, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3nc[nH]c3n2)cc1
InChIKey: ZVHABBMEQZWREZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk7/recombinant human full-length Cyclin H expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 290.31, ALogP 0.74, HBA 6, HBD 3, PSA 126.65, QED 0.65
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(C#N)cc3)c3cccnc3n2)c1
InChIKey: CYPHXGDCKLHLRF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.39, ALogP 4.32, HBA 6, HBD 1, PSA 83.72, QED 0.59
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 human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 393.9, ALogP 6.44, HBA 3, HBD 1, PSA 42.23, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(c2ccc(Cl)cc2)C1
InChIKey: FOQUTUZWYRCCEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 597.12, ALogP 5.26, HBA 9, HBD 1, PSA 106.81, QED 0.29
Compound (SMILES): N=C1NCCN1CCc1cccnc1
InChIKey: QADWQGMWAAFRAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 190.25, ALogP 0.46, HBA 2, HBD 2, PSA 52.01, QED 0.73