lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CN(C(=O)C(C)(C)N(C)C)C3)cc2)c2ccccc2n1
InChIKey: CAWAGNVJSKTWIV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 569.68, ALogP 2.22, HBA 8, HBD 3, PSA 141.17, QED 0.25
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3[C@H]2c2cc(O)cc(O)c2)cc1
InChIKey: LILPTCHQLRKZNG-CKKRXTSSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): O=c1[nH]c2c(-c3nnc(/C=C/c4ccccc4)o3)cccc2c(=O)c2ccccc12
InChIKey: CJSIXNYDSYGXRG-BUHFOSPRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.4, ALogP 4.26, HBA 5, HBD 1, PSA 88.85, QED 0.49
Compound (SMILES): O=c1c2c(O)cc(NCCN3CCOCC3)cc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: ZXPMPWKFXWPJSK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 546.61, ALogP 4.17, HBA 10, HBD 3, PSA 122.08, QED 0.28
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIKey: JLYHKCNVTQVIQC-PWVGCQFRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 724.88, ALogP 3.44, HBA 9, HBD 3, PSA 169.44, QED 0.35
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1C1CC1
InChIKey: QVZKDNBZHQDSIP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.28, ALogP 3.1, HBA 3, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccccc4)cc23)c1F
InChIKey: ZBYVHRGXNKMPDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.49, ALogP 4.89, HBA 4, HBD 2, PSA 91.92, QED 0.39
Compound (SMILES): COc1ccc(C(CN(C)C(=O)c2ccc(=O)[nH]c2)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: UUCKLFGVGCANNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 461.56, ALogP 4.18, HBA 4, HBD 2, PSA 91.5, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YFRHLEVQXDGTNW-WWGRLUKMSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1601.91
Compound (SMILES): COc1nn(-c2ccc(Oc3ccccc3)cc2C(F)(F)F)c(=O)o1
InChIKey: NPRKNQXQENXHBN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of Wistar rat brain homogenate FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.27, ALogP 3.65, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCC(=O)NO)ccc34)n2)cn1
InChIKey: VOGYTVHWTBDASE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.48, ALogP 1.94, HBA 10, HBD 2, PSA 133.39, QED 0.21
Compound (SMILES): Cl.NCCc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: QXRSJCMBHHLMNJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 231.73, ALogP 3.51, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1cc(Br)ccc1O
InChIKey: ALQGJBNDWJOQGB-BJPPMWOHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 828.31 nM (pChEMBL 6.079999923706055)
Descriptors: MW 438.27, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.48
Compound (SMILES): CNc1ncc2c(-c3ccc(OC)cc3)nn(CC3OCCO3)c2n1
InChIKey: HCOCLLJWSDTXOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 1.92, HBA 8, HBD 1, PSA 83.32, QED 0.76
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)ccn1
InChIKey: PHKCGAPUNRYERA-DHUJRADRSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 663.81, ALogP 4.49, HBA 10, HBD 2, PSA 134.16, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WGOGCSWOUZRBNP-RBTPAMNXSA-N
Target: cAMP-dependent protein kinase type II-alpha regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P13861
Assay: Binding affinity to recombinant human full length PKA-R2alpha expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 2069.65
Compound (SMILES): c1cnc2c(c1)CC[C@@H]1CNCCN21
InChIKey: NDVQTLLBHWRZQL-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant 5-HT2A receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 189.26, ALogP 0.81, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CCn1c2ccc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)cc2c2ncccc21
InChIKey: MNIVTPOEHAXKKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.52, ALogP 3.93, HBA 5, HBD 1, PSA 81.06, QED 0.51
Compound (SMILES): O=C(O)CCc1c[nH]c2cc(Cl)cc(Cl)c12
InChIKey: OJSHOZDCRCJDIR-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 258.1, ALogP 3.49, HBA 1, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CN)C2)c1
InChIKey: XSLPETVYZIAHCY-XJQHNOHDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 485.6, ALogP 3.58, HBA 5, HBD 3, PSA 104.89, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(F)cc(Cl)c2)cc1
InChIKey: MAHPDBCCMYWFGL-JJIBRWJFSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant full length EPAC2 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 357.82, ALogP 4.95, HBA 4, HBD 1, PSA 65.25, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3[nH]ccc23)ccn1
InChIKey: HCZOMSNBQCWQJO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 413.36, ALogP 4.14, HBA 6, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)Nc1nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c1NC2
InChIKey: PHEOSSMFWSMYAY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 587.58, ALogP 6.2, HBA 8, HBD 4, PSA 122.84, QED 0.18
Compound (SMILES): Cc1c(C(=O)NC(CO)Cc2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: MJOHDUGXCLBUJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged EGFR (unknown origin) cytoplasmic domain expressed in baculovirus infected Sf9 insect cells after 10 mins followed by addition of ATP-MgCl2 and measured after 1 hr by time-resolved fluorometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.83, ALogP 3.46, HBA 2, HBD 3, PSA 65.12, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccccc1CCCNCCOc1cc(F)ccc1Cl
InChIKey: UUUZVUUYCUVGRF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1B-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.89, ALogP 3.48, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COC(=O)CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: FCILROPLXCPNKY-RUCARUNLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.48, ALogP 4, HBA 6, HBD 3, PSA 114.99, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccccc3)C2)cn1
InChIKey: FYJBWZGKTKRUOL-CSKARUKUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.41, ALogP 3.07, HBA 3, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): Nc1nc2ccc(Oc3ccc4nc(N)sc4c3)cc2s1
InChIKey: GCKXATWVQDPCKS-UHFFFAOYSA-N
Target: Sensor protein kinase WalK family protein (SINGLE PROTEIN), Streptococcus pneumoniae PCS8203
UniProt: A0A0H2UQD0
Assay: Inhibition of Streptococcus pneumoniae VicK preincubated for 30 mins followed by [gamma-33P]ATP addition after 30 mins by SDS-PAGE method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 314.4, ALogP 3.86, HBA 7, HBD 2, PSA 87.05, QED 0.59
Compound (SMILES): O=C([C@H]1CCCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: ZMUHSHIXPFSFMB-HSZRJFAPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 444.41, ALogP 5.36, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3COC3)cc2c1=O
InChIKey: LJOVPCLFJXMWSS-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.51, ALogP 3.97, HBA 7, HBD 0, PSA 61.94, QED 0.34
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCNC3)C2)c1
InChIKey: OXDIFELKPGOSBU-OLYGOTPTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.67, ALogP 4.23, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(Oc2ccccc2)cc1
InChIKey: LASOXWUWNPKZST-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 367.79, ALogP 5.08, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): O=C(NCCCCCCn1nnc(-c2ccccc2)n1)Oc1cccnc1
InChIKey: GDBHEIIQERBFRI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-yl-butanamide as substrate after 60 mins by RP HPLC based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.43, ALogP 3.08, HBA 7, HBD 1, PSA 94.82, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NCCCCNS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1
InChIKey: KEKVCOJLBVEULI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 665.72, ALogP 5.96, HBA 9, HBD 3, PSA 152.51, QED 0.17
Compound (SMILES): Cc1ccc(/C=N/c2ccc(OCc3ccccc3)cc2)c(O)c1
InChIKey: AAUJOHNDSNOSKJ-HYARGMPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 24430 nM (pChEMBL 4.610000133514404)
Descriptors: MW 317.39, ALogP 5.03, HBA 3, HBD 1, PSA 41.82, QED 0.67
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O[C@@H]3O[C@H](CO[SH+]([O-])(O)O)[C@@H](O[SH+]([O-])(O)O)[C@H](O[C@@H]4O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]5O[C@H](CO[SH+]([O-])(O)O)[C@@H](O[SH+]([O-])(O)O)[C@H](OC(=O)CCC(C)=O)[C@H]5N5C(=O)c6ccccc6C5=O)[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: GKPBZMLLCAKJJT-WFKQDIOISA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Inhibition of fluorescein labelled heparin-like hexasaccharide probe binding to recombinant human FGF-2 after 5 mins by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 2404.05
Compound (SMILES): O=c1c2ccc(Cl)cc2oc2cc(Cn3ccnc3)ccc12
InChIKey: YKRQAYKUTPQBCM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 30 mins by HPTLC analysis
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 310.74, ALogP 3.84, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChIKey: VUDOFEJVAFMLEC-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 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.39, ALogP 2.28, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): C[C@H](N[C@H]1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O
InChIKey: POLFXOSYBGYACO-YSIASYRMSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 471.56, ALogP 5.02, HBA 7, HBD 3, PSA 115.29, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2F)CC1
InChIKey: WJAYYLKWGSEYCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 496.54, ALogP 3.45, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): CN1c2cc(-c3cn[nH]c3)sc2C(=O)NC1(C)C
InChIKey: VNTUKFJCXSQELD-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 262.34, ALogP 2.05, HBA 4, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): Cc1ccc(/C=C/c2ccc(-n3nc(C(C)(C)C)cc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)cc2)cc1
InChIKey: RAMHIFMSBXULOH-VAWYXSNFSA-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 CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 588.75, ALogP 6.58, HBA 5, HBD 2, PSA 93.09, QED 0.22
Compound (SMILES): CN(CCO)c1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIKey: TWKORLJDKSOXSD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 783.34, ALogP 5.97, HBA 9, HBD 2, PSA 127.33, QED 0.24
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3C(F)(F)F)c2)cc1
InChIKey: VJDPOBGJMKLKCF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 450.43, ALogP 4.81, HBA 4, HBD 1, PSA 80.67, QED 0.56
Compound (SMILES): COc1ccccc1-c1nc(C)c(COc2ccc(C(=O)O)cc2)o1
InChIKey: MFBJHAACEMGJFK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 339.35, ALogP 3.94, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): O=C(OCC(=O)N1NC(c2ccc3ccccc3c2)=C[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])s1
InChIKey: LOFXDCMQYDEGMG-JOCHJYFZSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant human APE1 using 5'-F-GCCCCCXGGGGACGTACGATATCCCGCTCC-3' as substrate preincubated for 10 mins followed by substrate addition measured at 5 mins intervals for 30 mins by fluorescence-based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 485.52, ALogP 5.1, HBA 7, HBD 1, PSA 101.78, QED 0.23
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)c(Cl)cc12
InChIKey: CKDFNCSBPABZER-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): COc1cccc(C(=O)N2CCc3cc(OC)c(OC4CCCC4)cc3C2)c1
InChIKey: CDWYEPJPKIPZCR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 19650 nM (pChEMBL 4.710000038146973)
Descriptors: MW 381.47, ALogP 4.22, HBA 4, HBD 0, PSA 48, QED 0.78
Compound (SMILES): O=c1[nH]c2c(Cl)cc(Cl)cc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: LXWGCVJFXYZCAA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.17, ALogP 5.38, HBA 3, HBD 1, PSA 41.03, QED 0.56
Compound (SMILES): CC1C(=O)N(C)c2ccc(CN3CCc4ccccc43)cc2N1C1CC1
InChIKey: MGZHNOQQOZCBCK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 1574.5 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.46, ALogP 3.58, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COC(=O)c1ccc(OCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1F.[Br-]
InChIKey: KIHJPQOGXMHRDO-UHFFFAOYSA-M
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 613.77, ALogP 9.28, HBA 3, HBD 0, PSA 35.53, QED 0.06
Compound (SMILES): C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1CC(=O)N(C)C
InChIKey: VLVQVWXVBSZXLL-JXFKEZNVSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 475.04, ALogP 1.71, HBA 7, HBD 2, PSA 97.62, QED 0.66
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)nc2c1F
InChIKey: FWYBLPRYUIUDDL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 463.45, ALogP 2.81, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): O=C(CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)N/N=C/c1ccco1
InChIKey: QJYRKJPCALJYOR-TUHFMUSMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 366.54 nM (pChEMBL 6.440000057220459)
Descriptors: MW 319.31, ALogP 2.15, HBA 4, HBD 2, PSA 66.63, QED 0.63
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@@H](Nc2nc(NC(C)C)nc3ccc(-c4cccc(F)c4)cc23)CC1
InChIKey: PMQDQOHCXXWAQC-SZPZYZBQSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 478.62, ALogP 5.69, HBA 5, HBD 4, PSA 90.97, QED 0.35
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2cc(C)ccc2C(=O)O)CC1C1CC1
InChIKey: UCGRJRJGPPILBF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.45, ALogP 3.84, HBA 3, HBD 1, PSA 60.85, QED 0.9
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)c1
InChIKey: VOCJWNJAKCITGU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.46, ALogP 2.68, HBA 9, HBD 3, PSA 156.81, QED 0.4
Compound (SMILES): COc1c(C(=O)Cc2ccc(Cl)c(Cl)c2)ccc2c1C=CC(C)(C)O2
InChIKey: SBVWCRZUPCEGPX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 377.27, ALogP 5.61, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WCEAINQCXPGEMW-ZMTHPLQNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing beta-arrestin1-polycistronic BRET biosensor assessed as induction of beta-arrestin1 recruitment measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1093.34
Compound (SMILES): c1ccc(CNc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)cc1
InChIKey: DRHOTIFDKPIRCT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 483.62, ALogP 5.13, HBA 8, HBD 2, PSA 80.13, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCCN4CCC(C)CC4)cc3o2)cc1
InChIKey: KQDQTMNCYVDIPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 13.53 nM (pChEMBL 7.869999885559082)
Descriptors: MW 421.54, ALogP 5.36, HBA 5, HBD 0, PSA 51.91, QED 0.46
Compound (SMILES): CCn1ccc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: MKDYJHWEANHEJG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 370.47, ALogP 3.38, HBA 4, HBD 1, PSA 68.17, QED 0.72
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccn1
InChIKey: PZCONZGXTHUPEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CC[C@@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NJZOKHKJUMWLNQ-HDDGNBPUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1796.16
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2cccc(C(F)(F)F)c2)cc1F
InChIKey: LYMPFPNZOWWYPE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 522.48, ALogP 3.7, HBA 8, HBD 2, PSA 102.44, QED 0.48
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: VCMYLRPKPWPXLZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 471.39, ALogP 4.84, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c2CO)cc1
InChIKey: ZNUUGGRSZVOSFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 540.63, ALogP 3.51, HBA 10, HBD 4, PSA 141.76, QED 0.26
Compound (SMILES): Cl.Nc1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: WOQPCQNUGJOBRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.25, ALogP 3.87, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cn1c(C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cnc1SCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: JGRIISYJRVZVCD-OXMBMXHISA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 781.78, ALogP 2.08, HBA 13, HBD 6, PSA 174.86, QED 0.13
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2NC(=O)c2cccs2)cc1OC
InChIKey: CGTQZAFHVCWIOW-PKNBQFBNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells incubated for 30 mins measured at 60 secs interval for 120 mins by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.46, ALogP 4.91, HBA 5, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)NCCN)C2)c1
InChIKey: HCLJRDWLGZOWIM-WZOMIXFGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 514.64, ALogP 3.76, HBA 5, HBD 4, PSA 116.92, QED 0.36
Compound (SMILES): O=c1[nH]c2c(-c3nnc(-c4ccccc4Cl)o3)cccc2c(=O)c2ccccc12
InChIKey: FQYQUHNYUCDMRI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.81, ALogP 4.41, HBA 5, HBD 1, PSA 88.85, QED 0.47
Compound (SMILES): Nc1cc(OC2CCN(C(=O)c3ccc(S(=O)(=O)F)cc3)CC2)ccn1
InChIKey: JZCRDRWTEAZDJD-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 379.41, ALogP 2.01, HBA 6, HBD 1, PSA 102.59, QED 0.82
Compound (SMILES): O=C1/C(=C/c2ccccn2)SC(=S)N1CCc1nnn[nH]1
InChIKey: ADSGNYQSUBECHX-CLFYSBASSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 318.39, ALogP 1.04, HBA 7, HBD 1, PSA 87.66, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CCCC(=O)N/N=C/c2ccc(O)c(O)c2O)n(C)c1=O
InChIKey: CIAIMTAKVSGUFH-RWPZCVJISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 535.56, ALogP 1.14, HBA 12, HBD 5, PSA 176, QED 0.11
Compound (SMILES): COc1ccccc1C1CCN(C(=O)Cc2ccccc2F)C1
InChIKey: GCWSGIASPQOXFB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 313.37, ALogP 3.39, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): C[C@H](C(=O)N[C@H](CO)c1ccccc1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIKey: GGGYBEYBWMPBOB-MZNJEOGPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 536.03, ALogP 3.58, HBA 7, HBD 3, PSA 116.68, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(F)c(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIKey: KNLROUBMVYVLGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 354.34, ALogP 3.07, HBA 5, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2C1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1
InChIKey: NVKCMEFGMGNTPO-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 404.43, ALogP 1.54, HBA 8, HBD 1, PSA 124.07, QED 0.66
Compound (SMILES): CCCCCCn1cnc2c(Nc3cc(OC)cc(OC)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: BORSNSYPCDXWBZ-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 467.62, ALogP 4.85, HBA 9, HBD 3, PSA 112.14, QED 0.34
Compound (SMILES): CNS(=O)(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
InChIKey: VFROXLJZEGBDON-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 689.83, ALogP 4.09, HBA 10, HBD 2, PSA 122.42, QED 0.26
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3ccccc3)c12
InChIKey: HGBKVZNAKQCXAK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.41, ALogP 4, HBA 5, HBD 2, PSA 73.06, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(NC(=O)CCC(=O)O)cc1
InChIKey: FSXMMLOJRNYRLU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate incubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 437.45, ALogP 2.82, HBA 5, HBD 4, PSA 133.83, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC(C)C)C(C)C)cc1
InChIKey: GMSHEWBADIYUBX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 459.59, ALogP 6.88, HBA 3, HBD 3, PSA 81.67, QED 0.34
Compound (SMILES): CCNC(=O)c1ccnc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: QEKAVSBEJVJNTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.52, ALogP 4.15, HBA 6, HBD 1, PSA 80.49, QED 0.5
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)Nc2ccccc2)[C@H]2CCC[C@H]21
InChIKey: GGQRUIOMUXQLDF-KJWPAHLWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 447.54, ALogP 4.8, HBA 3, HBD 2, PSA 89.95, QED 0.67
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)s1
InChIKey: IFMLEMDUMAPODC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.56, ALogP 5.11, HBA 6, HBD 1, PSA 74.77, QED 0.41
Compound (SMILES): Cc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(/C=C/c4cc(O)cc(O)c4)cc2)=C3c2ccc(O)cc2)c1
InChIKey: IRTVOLGFVDKVLD-AATRIKPKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 168.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 568.65, ALogP 6.14, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)n3)cc2c(=O)[nH]1
InChIKey: MOXHYHJYCFVSLZ-HNNXBMFYSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP 0.84, HBA 7, HBD 6, PSA 204.15, QED 0.23
Compound (SMILES): COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(-c3ccc(C4(C#N)CC4)cc3)c2c1
InChIKey: RUQWMJKTMUWGIU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.59, ALogP 3.18, HBA 6, HBD 0, PSA 103.6, QED 0.54
Compound (SMILES): CC(C)(C)C#Cc1cc2nsnc2cc1N
InChIKey: WDSAITJAWVUIFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 231.32, ALogP 2.67, HBA 4, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): CCOc1cc(C)ncc1C(N)=O
InChIKey: QBEGNPNWEWSLRI-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.21, ALogP 0.89, HBA 3, HBD 1, PSA 65.21, QED 0.75
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1Cc1ccc(OC(F)(F)F)cc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: BFVKVCJZYHUZBD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 618.61, ALogP 6.2, HBA 9, HBD 1, PSA 86.11, QED 0.15
Compound (SMILES): CC1(C)CCc2ccc3c(c2C1)C(=O)C(=O)C(F)=C3F
InChIKey: WOYDNJCROYURMU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 276.28, ALogP 3.57, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): N#Cc1cccc(/N=N/c2cccc(=O)c(O)c2)c1
InChIKey: VDPARZWYHOAPGY-WUKNDPDISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 251.25, ALogP 3.04, HBA 5, HBD 1, PSA 85.81, QED 0.83
Compound (SMILES): CC1(C)CNC(c2cc(Cl)cc(Cl)c2)C(Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)O1
InChIKey: NASMQJIAKMAEMO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 551.42, ALogP 4.77, HBA 8, HBD 2, PSA 102.44, QED 0.46
Compound (SMILES): CCN(CC)CC.NC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)o1
InChIKey: VKFYBZNSPSCXFS-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 442.35, ALogP 4.01, HBA 6, HBD 2, PSA 124.24, QED 0.48