lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1coc(-c2ccccc2O)n1)n1cccn1
InChIKey: BVRGUARPSIYYIG-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 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 255.23, ALogP 1.93, HBA 6, HBD 1, PSA 81.15, QED 0.76
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCN(CCN(C)C)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: UCCATIJMEOLTEL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 526.64, ALogP 2.82, HBA 8, HBD 0, PSA 74.03, QED 0.37
Compound (SMILES): Cc1cc(-c2cc(C(=O)NCCN3CCOCC3)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: BWTLMPMWGZBQDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 484.96, ALogP 3.12, HBA 6, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): Cc1cc(Nc2cc(N3CCCCC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1
InChIKey: NDTHYAHTXLNOSZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 491.67, ALogP 5.91, HBA 7, HBD 3, PSA 98.83, QED 0.35
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C(C)(C)C)c23)CC1
InChIKey: HCBANTSERUTQBP-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 315.47, ALogP 3.54, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NC[C@H]2NCCC=C2c2ccc(F)cc2)c(Cl)c1
InChIKey: ZRSQFBVQXYEPHN-HXUWFJFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479, ALogP 4.59, HBA 6, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1C#N
InChIKey: LQWHXLSSNCLPEG-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 361.37, ALogP 1.57, HBA 8, HBD 2, PSA 153.54, QED 0.84
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/CCn3nc(cc3C3CC3)C(=O)N2)CC1
InChIKey: MGJMPHPLAZFAST-UJXFUWLCSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 479.97, ALogP 3.27, HBA 6, HBD 2, PSA 109.04, QED 0.66
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIKey: GZBOTSQBIRYTPE-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 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 464.39, ALogP 5.62, HBA 4, HBD 3, PSA 61.87, QED 0.33
Compound (SMILES): CN(C/C=C/c1ccc2ccccc2c1)Cc1cccc2cc[nH]c12.Cl
InChIKey: MQDVWAODQZGQLV-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 method-based pigment inhibition assay
Measurement: IC50 = 131.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 326.44, ALogP 5.47, HBA 1, HBD 1, PSA 19.03, QED 0.52
Compound (SMILES): CC(C)Oc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)c1
InChIKey: RISZGPYHAUWWRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 380.88, ALogP 6.44, HBA 2, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): CC(c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: SDYMEEKGQIDXRF-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 466.51, ALogP 2.64, HBA 11, HBD 1, PSA 125.25, QED 0.4
Compound (SMILES): CN1CCN(c2cc3c(cc2N2C(=O)c4cccc5cccc(c45)C2=O)n(C)c(=O)n3C)CC1
InChIKey: UQJAUEXASXFSKA-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.52, ALogP 2.58, HBA 7, HBD 0, PSA 70.79, QED 0.43
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5ncccc45)CC3)cc2N1
InChIKey: OYKQSDLPRQMVDA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.55, ALogP 3.81, HBA 6, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): N[C@@H](CCP(=O)(O)Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: PJAHYIYYMNZBLN-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.22, ALogP 1.17, HBA 5, HBD 3, PSA 143.76, QED 0.39
Compound (SMILES): O=C(Nc1nccc2nc(-c3c(Cl)cccc3Cl)[nH]c12)C1CC1
InChIKey: OFPQQEBBZKPLFE-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 347.21, ALogP 4.28, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=c1ccc2c(N3CCNCC3)ccc(O)c2[nH]1
InChIKey: DFNHNBPKUMLYOZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.28, ALogP 0.64, HBA 4, HBD 3, PSA 68.36, QED 0.69
Compound (SMILES): CN1C(C)(C)CC(Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1(C)C
InChIKey: KOZQVDNHYNYMCA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 461.03, ALogP 4.8, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): CN(C/C=C/c1cccc(Cl)c1)Cc1cccc2cc[nH]c12.Cl
InChIKey: JJCBHWTVGZDVGC-CVDVRWGVSA-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 method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.83, ALogP 4.97, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): O=c1cc(-c2cccc(C(F)(F)F)c2)oc2c1ccc1ccccc12
InChIKey: WUYAXFIMCSEVKJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 340.3, ALogP 5.63, HBA 2, HBD 0, PSA 30.21, QED 0.42
Compound (SMILES): Cl.Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(CCOc3ccc(C(F)(F)F)cn3)CCO4)cc2)cc1
InChIKey: FRNZTHQYURLSGI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 612.69, ALogP 6.93, HBA 6, HBD 1, PSA 81.12, QED 0.24
Compound (SMILES): CN(C)c1cc(N2CCc3ccccc3C2)ccn1
InChIKey: DCLVFKOVJPMUOW-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 253.35, ALogP 2.71, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): NCCCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21
InChIKey: XTRXATZKCTZKBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 379.55, ALogP 4.47, HBA 3, HBD 2, PSA 60.05, QED 0.7
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c(Cl)c1
InChIKey: PFMRDPIYQDXESU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells preincubated for 1 hr followed by addition of [3H]-E1/E1 as substrate measured after 30 mins by HPLC based radio-detection method
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 445.85, ALogP 3.87, HBA 6, HBD 2, PSA 106.69, QED 0.58
Compound (SMILES): Cc1cccc2c(=O)n(CC(=O)NC(C)(C)C)c(=O)n(CC3CC3)c12
InChIKey: IZNBQKXKGMKVAI-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 343.43, ALogP 1.8, HBA 5, HBD 1, PSA 73.1, QED 0.92
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(C)C1=O)N2
InChIKey: XBNYMTXJOBYHMR-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 352.39, ALogP 1.15, HBA 5, HBD 2, PSA 87.2, QED 0.85
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(C)(O)CC3)nc12
InChIKey: UJRKOSVHCNMAII-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 419.55, ALogP 3.41, HBA 7, HBD 2, PSA 83.92, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: OVPPVEJAESVMOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 399.25, ALogP 2.48, HBA 4, HBD 1, PSA 97.54, QED 0.8
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc3ccccc3cc21
InChIKey: PEUQZFKZKXCLJF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.45, ALogP 5.09, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CN(C/C=C/c1cccs1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: YCYHIIBKBWPSII-VEELZWTKSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.41, ALogP 3.83, HBA 3, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCCN1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: UTUFKUUIPTWXPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 329.49, ALogP 2.77, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(Cl)c23)c1
InChIKey: PUSDZKAAVHRBQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.75, ALogP 4.01, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc(Nc3ccc(Cl)cc3)n2)c1
InChIKey: KHLURIFJRGMVBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.86, ALogP 2.92, HBA 7, HBD 3, PSA 108.9, QED 0.59
Compound (SMILES): CC1(C)CC(O)c2cc(OCc3ccc([N+](=O)[O-])cc3)c(OCc3ccc([N+](=O)[O-])cc3)cc2O1
InChIKey: SMXZREIVHGBWMW-UHFFFAOYSA-N
Target: Toll-like receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15455
Assay: Agonist activity at human TLR3 expressed in HEK293 cells assessed as induction of NF-kB activation-mediated SEAP production after 24 hrs by HTS assay
Measurement: EC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 480.47, ALogP 5.26, HBA 8, HBD 1, PSA 134.2, QED 0.34
Compound (SMILES): CC(=O)c1cn(C)c2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc12
InChIKey: WBTXPXYRUZRJEW-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 523.59, ALogP 6.25, HBA 6, HBD 1, PSA 81.06, QED 0.27
Compound (SMILES): COC(=O)CCCCCCC(=O)NCc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: XHCLRSIMVTXRFU-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 548.69, ALogP 5.12, HBA 8, HBD 2, PSA 118.45, QED 0.22
Compound (SMILES): COCCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: VPSTUMWWEPHXGY-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.52, ALogP 3.53, HBA 7, HBD 2, PSA 93.96, QED 0.39
Compound (SMILES): O=S(=O)(NCCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1
InChIKey: NLCCJDJRQFAAKB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse NAMPT expressed in bacterial expression system using nicotinamide as substrate after 1 hr by fluorescence based NMNAT-3 enzyme coupled assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 489.65, ALogP 5.33, HBA 6, HBD 1, PSA 89.77, QED 0.26
Compound (SMILES): Oc1ccc(/C=C/c2cc(Br)c(O)c(Br)c2)cc1
InChIKey: KGDYRCIWRHRFPK-OWOJBTEDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as decrease in AITC-induced calcium influx preincubated for 6 mins followed by AITC addition measured for 1 min by Fluo-4 dye-based assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 370.04, ALogP 4.79, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1Cl)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIKey: WAPTZTFNRHABDU-ZOWNYOTGSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 398.85, ALogP 1.94, HBA 5, HBD 3, PSA 95.99, QED 0.63
Compound (SMILES): CC(=O)Oc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIKey: SJDZQIMTXCJIBA-ZQHSETAFSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.59, ALogP 5.28, HBA 5, HBD 1, PSA 59, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: IBJSBVHUFOBFRG-ZLZBJJAKSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 617.53, ALogP 5.07, HBA 5, HBD 4, PSA 130.39, QED 0.33
Compound (SMILES): COc1ccccc1CN(C)CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1
InChIKey: PXWUNVDXJMATIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 477.63, ALogP 6.2, HBA 6, HBD 1, PSA 59, QED 0.21
Compound (SMILES): COc1cc(=O)n(C)nc1-c1cc(N)ccc1Oc1ccccc1
InChIKey: VEWIPHZDHIEXIH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 323.35, ALogP 2.83, HBA 6, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)c1
InChIKey: ASIHSMHHYKLLCA-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.51, ALogP 3.73, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): O=C(NCCc1c(F)cccc1F)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: SMQQNPSFYBEVAN-ICSRJNTNSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 512.53, ALogP 4.58, HBA 5, HBD 2, PSA 68.82, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)[C@@H](C)O
InChIKey: BTRWVJAMZBJSOQ-JYGHTJCZSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1015.32
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccncc1
InChIKey: DWFGGOFPIISJIT-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O70551
Assay: Inhibition of mouse His6-tagged SRPK1 expressed in Escherichia coli(BL21)
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.36, ALogP 4.34, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): OCC1CN(C(=S)SSC(=S)N2CCCOC(CO)C2)CCCO1
InChIKey: PLXPKYPDDBGORO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 2854 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.62, ALogP 1.1, HBA 8, HBD 2, PSA 65.4, QED 0.51
Compound (SMILES): CC(C)Oc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FSHXAIPPZWUKDJ-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 465.59, ALogP 4.1, HBA 5, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC)cc5)C4)c3)nc2n(CCC)c1=O
InChIKey: SQCGFYSHUSKSRL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 505.58, ALogP 2.63, HBA 9, HBD 1, PSA 120.04, QED 0.37
Compound (SMILES): CN(C)Cc1ccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c(Cl)ccc2c1
InChIKey: OQICVMYHDNIADM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 443.93, ALogP 4.61, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): CN(C)c1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: NZCCNFWSBAAKSI-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 400.44, ALogP 2.9, HBA 6, HBD 0, PSA 67.55, QED 0.49
Compound (SMILES): CC(C)(C)[C@H]1OCCC[C@@H]1CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: MAOFMAFTHDKOCO-PXAZEXFGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.01, ALogP 4.99, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(O)c([N+](=O)[O-])c3)c3cccnc3n2)c1
InChIKey: UPRWMHYZHYPOPM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.37, ALogP 4.06, HBA 8, HBD 2, PSA 123.3, QED 0.3
Compound (SMILES): Cc1cc(N)nc2cc(CNCCc3ccc(C#N)cc3)ccc12
InChIKey: CNMLPDIDKJDXOA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 316.41, ALogP 3.33, HBA 4, HBD 2, PSA 74.73, QED 0.71
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1Br
InChIKey: QSILTNPYMMSWTQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 349.22, ALogP 4.35, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc3c(c2)OCO3)c1
InChIKey: HLUHOLJVHDSVRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 366.8, ALogP 5.38, HBA 3, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(CCC3CCNCC3)c2n1
InChIKey: IMBMKCJXFZCZIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 467.14, ALogP 3.44, HBA 4, HBD 2, PSA 72.94, QED 0.68
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccccc2OC)C2=C(CCCC2=O)O3)cc1
InChIKey: QKJFOVLNNLTDOS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 429.48, ALogP 4.77, HBA 7, HBD 1, PSA 82.57, QED 0.63
Compound (SMILES): CC(C)OC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: FGUAQYXGDVSXPL-BWKNWUBXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.97, ALogP 4.53, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: IKHAVTSOIUROPO-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 476.63, ALogP 5.9, HBA 6, HBD 2, PSA 92.15, QED 0.36
Compound (SMILES): CCN1Cc2nc3ccc(C(F)(F)F)cc3c(NCc3ccc(OC)c(Cl)c3)c2C1=O
InChIKey: VDANUPKSDIDCJU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 449.86, ALogP 5.5, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CC(C)n1cc(-c2ccncc2)c2ccncc21
InChIKey: UIVOWAUHPLCYNK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 237.31, ALogP 3.68, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: KSFOCAXBJQEHMM-RHLRFKRQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.41
Compound (SMILES): N#CCN1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5ccc(N)cc5)cc4c32)CC1
InChIKey: KMGKYMRHLHJJQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.47, ALogP 3.49, HBA 7, HBD 1, PSA 100.83, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN2CCOCC2)(c2ccc(F)cc2)OC1=O
InChIKey: USMSKUDZCFKKOS-URAOTHONSA-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 524.58, ALogP 6.29, HBA 4, HBD 0, PSA 42.01, QED 0.36
Compound (SMILES): Clc1ccc(/C=N/c2nc3ccccc3s2)cc1
InChIKey: ANIGWAOUZOMNAS-CXUHLZMHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 272.76, ALogP 4.7, HBA 3, HBD 0, PSA 25.25, QED 0.62
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21
InChIKey: YABIJLLNNFURIJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding affinity to recombinant human 6His-tagged FLAP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetric method
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 336.34, ALogP 4.61, HBA 5, HBD 2, PSA 83.81, QED 0.41
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1C[C@@](C)(O)[C@](C)(O)C(O)O1
InChIKey: SAIGRYSDCINMIC-SMJHPVLSSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant KGA (unknown origin) using glutamine as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.67, ALogP 3.14, HBA 6, HBD 5, PSA 110.38, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: PQHMNIBNNTVEFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 659.67, ALogP 5.97, HBA 7, HBD 3, PSA 121.77, QED 0.2
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIKey: XCQDTHSOSTXQCC-DSITVLBTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 602.62, ALogP 8.08, HBA 4, HBD 0, PSA 59.08, QED 0.31
Compound (SMILES): Fc1ccc2[nH]c([C@@H]3CCN(CC4NC=CN4)C3)nc2c1
InChIKey: FRIWTGPMPWVNBD-SNVBAGLBSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 287.34, ALogP 1.48, HBA 4, HBD 3, PSA 55.98, QED 0.8
Compound (SMILES): CNC(=O)Cn1cc2nccc(Nc3cc(-c4cc(C)ccc4F)ncc3C)c2n1
InChIKey: PQMZGBYPKGRJFN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 404.45, ALogP 3.74, HBA 6, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O
InChIKey: GVWMAWFVTRKVMI-ZMFRSBBQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 94100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 445.52, ALogP 5.05, HBA 6, HBD 1, PSA 68.23, QED 0.49
Compound (SMILES): CC(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: AGAFBFBLFFSDKG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human Jurkat cell extract after 45 mins by mass spectrometric analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.36, ALogP 3.54, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H]1Cc1c(Br)c(Br)c(OC)c(OC)c1Br
InChIKey: HBSUSNOAQHGZPQ-JGVFFNPUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 501.01, ALogP 4.73, HBA 4, HBD 0, PSA 44.76, QED 0.42
Compound (SMILES): O=C(O)c1ccc(F)cc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: SLRRNLDKKCNSSB-XDHUDOTRSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in HEK293 microsomes assessed as reduction in PGE2 production using PGH2 as substrate after 2.5 mins by LC-MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.54, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CCNc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: AFQDXRPPOHFCRQ-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 4.33, HBA 4, HBD 2, PSA 67.16, QED 0.73
Compound (SMILES): C[C@@H](Oc1cc2c(cc1Cl)N(CCC(=O)O)C(=O)CO2)c1ccccn1.NC(CO)(CO)CO
InChIKey: NFWBNFYQBILOHG-RFVHGSKJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.8, ALogP 3.08, HBA 5, HBD 1, PSA 88.96, QED 0.83
Compound (SMILES): Oc1ccc(/C=N/c2ccc(-c3nnc(S)n3/N=C/c3ccc(O)cc3)cc2)cc1
InChIKey: QAWZKBIYSBDSOL-RNIAWFEPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR pre-incubated 2 mins before dihydrofolic acid substrate addition and measured over 10 mins in presence of NADPH
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.48, ALogP 4.28, HBA 8, HBD 3, PSA 95.89, QED 0.33
Compound (SMILES): Cc1ccc(-c2nc(C(=O)n3nc(C)cc3C)co2)cc1
InChIKey: DZZJNSIIDLGSCF-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 281.31, ALogP 3.15, HBA 5, HBD 0, PSA 60.92, QED 0.72
Compound (SMILES): CCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: OZDUBIZEHLUYCU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 394.35, ALogP 3.6, HBA 4, HBD 2, PSA 83.56, QED 0.83
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCC=C2F)c1O
InChIKey: LHNYQIJDHHIHBU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.84, ALogP 3.37, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): Cc1ncc2c(N[C@H]3c4ccc(F)c(O)c4C(C)(C)C[C@]3(O)C(F)(F)F)cc(F)cc2n1
InChIKey: DKRLPRIDPDZTJN-PZJWPPBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human glucocorticoid receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.41, ALogP 5.05, HBA 5, HBD 3, PSA 78.27, QED 0.47
Compound (SMILES): Cc1cc(NCCN(C)C)nc(NC2CCCCC2)n1
InChIKey: MMOXJTHENHXEFL-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of phosphatidyl serine liposome-stimulated dynamin 2 GTPase activity (unknown origin) assessed as reduction orthophosphate release using GTP as substrate after 30 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 277.42, ALogP 2.5, HBA 5, HBD 2, PSA 53.08, QED 0.84
Compound (SMILES): COc1cc(/C=C(\C(C)=O)C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: OIAKAFSKWBYFMP-HAVVHWLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 487.6, ALogP 4.81, HBA 6, HBD 3, PSA 100.55, QED 0.16
Compound (SMILES): O=C(CC1(c2cccnc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: STQMBVQGLBSXAI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.44, ALogP 1.34, HBA 4, HBD 2, PSA 73.66, QED 0.87
Compound (SMILES): COc1cc(Br)c(/C=C2\CN(C)CC(=C\c3nc(C)c(C)nc3C)/C2=N\O)cc1OC
InChIKey: DOULSNZNYVKSOU-QLCCHTHISA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.4, ALogP 4.42, HBA 7, HBD 1, PSA 80.07, QED 0.51
Compound (SMILES): CCCc1c(C)c2cc3c(C)coc3cc2oc1=O
InChIKey: WYJIAHORHOZJHY-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 256.3, ALogP 4.11, HBA 3, HBD 0, PSA 43.35, QED 0.65
Compound (SMILES): COc1nn(C)cc1Nc1ncc(Cl)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
InChIKey: KVEJGMPRJMCUMB-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation incubated for 2 hrs
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 524.03, ALogP 3.34, HBA 9, HBD 3, PSA 116.23, QED 0.34
Compound (SMILES): COc1ccc(Nc2ncncc2C(O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: RRYZDBBANIUPJD-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.48, ALogP 1.93, HBA 7, HBD 2, PSA 104.65, QED 0.77
Compound (SMILES): COc1cccc(Nc2cc(-c3ccccc3)nc3c2C(=O)NCC3)c1
InChIKey: PBJZBHKLXZKPND-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 345.4, ALogP 3.79, HBA 4, HBD 2, PSA 63.25, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: GVCUAKORFSYGBH-OWKUVMJRSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1028.31
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WYIHXBBMFCPCJK-WZYRFBKWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1020.25
Compound (SMILES): CC(C)N1CCN(CCCCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: QQWBCCDHFNBKRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.54, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): FCC[C@@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: LDFPQKADFLEDQV-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 325.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.81