lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)c2ccccc2n(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: URMXRLJASTYCLE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Tight binding inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant by morrison equation
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 416.41, ALogP 2.73, HBA 8, HBD 1, PSA 90.01, QED 0.55
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: SBYUTIVVJPVTAS-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.66, ALogP 4.41, HBA 6, HBD 2, PSA 70.83, QED 0.35
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CCc3ccccn3)nn2)cc1
InChIKey: YKRBAGNCPWIGQG-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/human GST-tagged NCOR1 (397 to 503 residues) using K(Ac)382 peptide substrate preincubated for 3 hrs followed by substrate addition and measured after 30 mins by HDAC-Glo I/II chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.57, ALogP 5.15, HBA 7, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc4c(c3)OCCO4)C2)nc1
InChIKey: GDZQLCCHUMZPNP-ZDUSSCGKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5725 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.46, ALogP 0.9, HBA 7, HBD 3, PSA 135.88, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc1)C(=O)O
InChIKey: VCDGSKQDTUILDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.39, ALogP 3.92, HBA 4, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCCN4CCCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: HGUYPPYOIOGKSD-RQXXJAGISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP -0.36, HBA 11, HBD 4, PSA 156.58, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1
InChIKey: LFAILFCZRLHSBV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using fluorogenic class IIa (Bos-Lys(trifluoroacetyl)-AMC) as substrate
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 361.4, ALogP 3.17, HBA 4, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YSZMLSYYMOAFQN-PULFFUANSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1267.48
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1
InChIKey: IDOXZHLMTUPQGB-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VF5
Assay: Inhibition of human MGAT3
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 455.44, ALogP 4.92, HBA 5, HBD 2, PSA 96.55, QED 0.39
Compound (SMILES): CCN(CC)C(=O)Oc1ccccc1C(=O)/C=C/c1ccc(F)cc1
InChIKey: VEXQCJFMMRCIJK-SDNWHVSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.38, ALogP 4.56, HBA 3, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)s1)NCc1ccc(Cl)c(Cl)c1
InChIKey: WTAPVURCBKGITK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation by Fluo4-AM based assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.36, ALogP 6.36, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): CCOC(=O)c1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: MZWFNJJPXNVDPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase IV assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2483 nM (pChEMBL 5.610000133514404)
Descriptors: MW 273.06
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c(F)c1
InChIKey: CXNQGMCWFTWNKG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cells using RHKAcKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 433.44, ALogP 2.71, HBA 6, HBD 2, PSA 93.33, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccs2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: PPWNWLVDXHWRML-ONTIZHBOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 522.72, ALogP 2.69, HBA 6, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): Cn1ncc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)nc21
InChIKey: WUZPMXBCFREYEO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 586.36, ALogP 3.35, HBA 8, HBD 6, PSA 199.79, QED 0.17
Compound (SMILES): c1cncc(CNc2ncc(-c3ccncc3)c(-c3cccs3)n2)c1
InChIKey: SIKDFLYIBJNBKN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 345.43, ALogP 4.27, HBA 6, HBD 1, PSA 63.59, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)c1
InChIKey: QAYXVHFOFPNFQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 452.47, ALogP 3.36, HBA 6, HBD 3, PSA 132, QED 0.43
Compound (SMILES): CC(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: UGYUFJPHSWYELP-DVZOWYKESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 436.54, ALogP 3.37, HBA 7, HBD 2, PSA 92.68, QED 0.57
Compound (SMILES): CC(C)C[C@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-KXQKXUNCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C(C)C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: MEBWIBLSBZGQSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 580.09, ALogP 6.37, HBA 9, HBD 2, PSA 115.66, QED 0.2
Compound (SMILES): Cc1cc(CC(=O)O)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: DCCBLTIVTWKINM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.09, ALogP 5.79, HBA 6, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(NCc3ccc(Cl)cc3)n12
InChIKey: LDCQFIIRQDQNCL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.83, ALogP 4.52, HBA 5, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): COc1ccc(OCc2c(C)noc2C)c(C(=O)NCCc2ccccc2)c1
InChIKey: HOGUDJPJHFFWJD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 380.44, ALogP 3.85, HBA 5, HBD 1, PSA 73.59, QED 0.64
Compound (SMILES): Cl.N[C@@H]1c2ccccc2OC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: KUCHDGPGTYZETK-VZYDHVRKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HTT (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.54, ALogP 3.22, HBA 8, HBD 2, PSA 109.08, QED 0.48
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCO)C(=O)NCc1ccccc1
InChIKey: FMAQUTNXWDSUCP-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 491.66, ALogP 4.31, HBA 6, HBD 2, PSA 65.04, QED 0.37
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: YZZLNBREOFZDCQ-JTQLQIEISA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.34, ALogP 2.07, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1cccc(CC(NC(=O)CNCc2ccccc2)C(=O)O)c1I
InChIKey: OHGSQUXSIYRWEM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.29, ALogP 2.2, HBA 4, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): C=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1nc(C[C@@H](C)[C@H]2OC(=O)c3c(ccc(C)c3O)[C@@H]2O)co1
InChIKey: CIWQMSHQAVWNOO-HBGATTSMSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 590.72, ALogP 6, HBA 8, HBD 2, PSA 122.33, QED 0.07
Compound (SMILES): CC(=O)N1CCN(Cc2cccc(Nc3ncc4ccn(CCCNC(=O)C5CCC5)c4n3)c2)CC1
InChIKey: QVADRMQCYNOPPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-dependent SEAP reporter gene expression in LPS-stimulated human THP1-Blue ISG cells incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: IC50 = 227.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 489.62, ALogP 3.15, HBA 7, HBD 2, PSA 95.39, QED 0.45
Compound (SMILES): CCCN1CCOc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: AZASRRIQYBSWGO-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human CatD using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 559.71, ALogP 4.17, HBA 6, HBD 3, PSA 100.13, QED 0.38
Compound (SMILES): C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: NLFXZOJMKTYTIY-ZDUSSCGKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 385.47, ALogP 2.88, HBA 7, HBD 2, PSA 104.81, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)cc1
InChIKey: MQQINZDUKHAUGJ-LNLFQRSKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 493.62, ALogP 0.32, HBA 8, HBD 4, PSA 161.1, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1)C(=O)O)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)NCCCCC(N)=O
InChIKey: XGGNDAOPHPLHFW-PVNIVXITSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 916.02, ALogP -0.53, HBA 12, HBD 9, PSA 360.89, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccc(F)cc3)C2)nc1
InChIKey: ZLHNFAACGAYJNG-CYBMUJFWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3115 nM (pChEMBL 5.510000228881836)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): CCOc1cccc2cc(CNCC[C@H]3CC[C@H](NC(=O)C4CC4)CC3)oc12
InChIKey: ADFNMOVNQSHFOR-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 384.52, ALogP 4.4, HBA 4, HBD 2, PSA 63.5, QED 0.63
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(Br)n3n2)CC1
InChIKey: VVWSRAZIHOAUKP-JCNLHEQBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.48, ALogP 3.7, HBA 8, HBD 3, PSA 117.65, QED 0.44
Compound (SMILES): O=C1NC(NC2COC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YKFHBMIPXGSMRS-JYOAFUTRSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 300.34, ALogP 1.11, HBA 6, HBD 2, PSA 75.61, QED 0.81
Compound (SMILES): CCC(C(=O)Nc1ccc(/C=C/C(=O)Nc2ccccc2N)nc1)c1ccccc1
InChIKey: BMEPAMHXMUVZJW-CCEZHUSRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-382 residues) (RHKK(Ac)K(Ac)AMC) as substrate
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.48, ALogP 4.45, HBA 4, HBD 3, PSA 97.11, QED 0.4
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc2c1C(=O)N(C1CC1)CC2
InChIKey: NCQKIKYQHVNIMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 462.55, ALogP 2.88, HBA 7, HBD 0, PSA 68.54, QED 0.54
Compound (SMILES): NCCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: TXECHUJQVZWGLU-INIZCTEOSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Competitive binding affinity to N-terminal Nluc-tagged human succinate receptor 1 expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 5 mins in the presence of TUG-2384 by BRET assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.45, ALogP 2.5, HBA 6, HBD 4, PSA 152.09, QED 0.36
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: MNULHNJDCIVGAO-JAXRLVAPSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cells assessed as dissociation constant using furimazine as substrate preincubated for 1 hr followed by substrate addition for mins and measured every hour for 3 hrs by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1042.97
Compound (SMILES): Cn1cc(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: MSQXMBXEWALYGG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 360.39, ALogP 3.46, HBA 4, HBD 1, PSA 73.8, QED 0.61
Compound (SMILES): Cc1cc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(O)cc4)c3c(=O)[nH]2)ccc1F
InChIKey: SPXLTXBPZDIKJT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.46, ALogP 3.77, HBA 5, HBD 3, PSA 104.31, QED 0.39
Compound (SMILES): C#Cc1cc[n+](C)cc1
InChIKey: WXYZEVYJGPBUNG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C28S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 118.16, ALogP 0.49, HBA 0, HBD 0, PSA 3.88, QED 0.34
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: PKBNTMLJKDPPHG-GDNBJRDFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)N4CCCC4)ccc3n2CCC(C)C)cc1
InChIKey: QYXWJSDYNHWKGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 435.57, ALogP 5.67, HBA 5, HBD 0, PSA 56.59, QED 0.46
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: CRLNRKLEXXPAHH-PRIMNGNOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.54, ALogP 2.65, HBA 9, HBD 3, PSA 110.08, QED 0.44
Compound (SMILES): CCNC1=N/C(=N/c2c(Cl)cccc2Cl)CN1.Cl
InChIKey: SDOYEIKPEQBRHB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel ion channel transfected in HEK cells by automatic patch clamp analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.15, ALogP 2.59, HBA 3, HBD 2, PSA 48.78, QED 0.87
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(OC)cc3OC)n2)c(OC)c1
InChIKey: YXHUKYMJGBZBNB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) incubated for 10 mins in presence of NADPH by resorufin dye based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.43, ALogP 4.51, HBA 6, HBD 0, PSA 49.81, QED 0.65
Compound (SMILES): CN(C)C12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: NBTJWRPKGNQBJS-FXBPXSCXSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.57, ALogP 3.37, HBA 6, HBD 2, PSA 69.62, QED 0.75
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)CCCCn1cc(COc2cccc(Cc3cnc(NC(=O)CSc4nc(C)cc(C)n4)s3)c2)nn1
InChIKey: VNFKTHQLIBPFNF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG-tagged human recombinant HDAC1 (1 to 482 residues) purified as tubulin complex expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 771.97, ALogP 6.16, HBA 13, HBD 3, PSA 177.35, QED 0.03
Compound (SMILES): C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6COC6)c5)cc34)CC2)nc1
InChIKey: ZNRLUMAQXXGHLH-LJAQVGFWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Biochemical Enzymatic Activity: PDGFRα (D842V):PDGFRα D842V assay at the apparent Michaelis-Menten constant(APPKM) for ATP: In each well of a 384-well assay plate, 7 nM of untreated enzyme was incubated in a total of 13 μL of buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 10 mM MgCl2, 1 mM DTT) with 1 μM CSKtide (5-FAM-AHA-KKKKDDIYFFFG (SEQ ID NO: 19)-NH2) and 25 μM ATP at 25° C. for 90 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 μl of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3, Caliper Lifesciences). The plate was read on a Caliper EZReader 2.
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 554.63, ALogP 2.72, HBA 11, HBD 1, PSA 115.52, QED 0.32
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](F)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)n2)CC1)(c1ccccc1)c1ccccc1
InChIKey: LKUILOJELWBGMK-JSOSNVBQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 682.81, ALogP 5, HBA 6, HBD 1, PSA 72.02, QED 0.2
Compound (SMILES): Fc1cc(-c2cncc(C3OCCO3)c2)ccc1C(F)(F)F
InChIKey: NCWBQORETDKWPL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.25, ALogP 3.95, HBA 3, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1CC2CCCC(C1)N2CCC#N
InChIKey: QLPWFQPHRAFDGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.47, ALogP 2.22, HBA 8, HBD 1, PSA 85.9, QED 0.87
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn6c5CCCC6)cc4n3)cc2)CC1
InChIKey: BILZSKGVWPTZLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.58, ALogP 5.38, HBA 6, HBD 1, PSA 58.87, QED 0.46
Compound (SMILES): COc1cc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc(OC)c1OC
InChIKey: CLFJSQILDVYGBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 466.52, ALogP 3.53, HBA 7, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1cnc[nH]1
InChIKey: GJKJRHCPSRGVLC-IDUWFGFVSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of N-terminal His-tagged human recombinant TRKC (507 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.34, ALogP 3.79, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2cccc(F)c2-c2ccccc2)CC1
InChIKey: CUZBNCPQNUFDMK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(F)c2)=C1C
InChIKey: LFFOSYCDXFBVFR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.89, ALogP 4.46, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCCCC2)cc1
InChIKey: UXXOYONVZZWOBK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.45, ALogP 4.08, HBA 4, HBD 3, PSA 93.45, QED 0.69
Compound (SMILES): CC(=O)NCc1cc2ccccc2n1C1CCN([C@H]2CC[C@@H](C(C)C)CC2)CC1
InChIKey: VEFKNVILUVRTOC-GRGXKFILSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 395.59, ALogP 5.13, HBA 3, HBD 1, PSA 37.27, QED 0.76
Compound (SMILES): CCC(C(C)=O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(C(F)(F)F)c1
InChIKey: VMUPNOJCVURCSS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 375.22, ALogP 6.76, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: NMMQJLYMIJYIAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 566.03, ALogP 6.73, HBA 7, HBD 2, PSA 97.84, QED 0.21
Compound (SMILES): COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: YREPTYNUQVYXCF-CQSZACIVSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS2 catalytic domain (564 to 1043 residues) expressed in Escherichia coli assessed as reduction in KRAS G12C mutant activation preincubated for 10 mins with KRAS followed by SOS2 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.43, ALogP 4.97, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): O=C(O)[C@H]1C[C@@H]1c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: CRLZRGXSDBAEFD-GJZGRUSLSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at full length human RXR gamma expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.33, ALogP 6.23, HBA 3, HBD 1, PSA 63.33, QED 0.49
Compound (SMILES): O=S(=O)(Oc1ccc(Br)cc1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: JRCXSHGXMOMICT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 565.45, ALogP 5.2, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nnc(CCCNc2nonc2/C(=N\O)Nc2ccc(F)c(Br)c2)s1
InChIKey: UEYJCFRMVBBVMR-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR1 in human HeLa cells incubated for 24 hrs
Measurement: EC50 = 13060 nM (pChEMBL 4.880000114440918)
Descriptors: MW 591.42, ALogP 4, HBA 11, HBD 5, PSA 170.68, QED 0.06
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(/N=C\c3ccc(Cl)cc3)n12
InChIKey: HMLWQEIWZCABJP-NVMNQCDNSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.81, ALogP 4.66, HBA 5, HBD 0, PSA 42.55, QED 0.5
Compound (SMILES): C[C@H](C(=O)Nc1cc(F)c2c(c1)CC(CNCCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2)N(C)C
InChIKey: KYOIGEZIXURVNO-KSTDHSDQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 541.58, ALogP 1.56, HBA 9, HBD 3, PSA 138.02, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: XWMJNVUDKLLXAI-YDHLFZDLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 398.51, ALogP 1, HBA 5, HBD 4, PSA 130.39, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc3c(C)cc(=O)n(C)c3c2)c(OC)n1
InChIKey: NFFBUIFLOKMWKQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD7 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.35, ALogP 2.93, HBA 5, HBD 0, PSA 53.35, QED 0.75
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCNC(=O)c2n[nH]c3ccccc23)CC1
InChIKey: UXWALGMIUORAAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 421.55, ALogP 3.29, HBA 5, HBD 2, PSA 73.49, QED 0.52
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3nccn3n2)CC1
InChIKey: JQEHPCNPNPZRJB-SAABIXHNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 455.59, ALogP 2.94, HBA 8, HBD 3, PSA 117.65, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(Cl)cc3)c2)cc1
InChIKey: KOZKMOHLBPQUOB-IZZDOVSWSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.88, ALogP 5.34, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CC1(C)C2CCC1(C)[C@H](NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2
InChIKey: SBYPANVVFZBWDF-OEGXJBBASA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.52, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): O=c1ccoc(/C=C/c2ccc(O)c(O)c2)c1O
InChIKey: WOJSQDBFVVBUQC-DUXPYHPUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Cu2+ induced of amyloid beta (1 to 42) aggregation (unknown origin)
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 246.22, ALogP 1.93, HBA 5, HBD 3, PSA 90.9, QED 0.7
Compound (SMILES): CC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: SQLZBMRCYZHGQH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential by QPatch automated electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.47, ALogP 3.51, HBA 7, HBD 1, PSA 78.43, QED 0.77
Compound (SMILES): Cc1ccc(OCc2ccc(CC(=O)O)cc2)c2c1CCC2
InChIKey: ZHTYUTCJRPYMEH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human GAL4-fused RXRgamma LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.37, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C)nn2-c1ccccc1
InChIKey: SIDNGQSRMLNLKK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-(trifluoromethyl)-coumarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 388.48, ALogP 3.61, HBA 6, HBD 0, PSA 68.84, QED 0.52
Compound (SMILES): COCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: UTEVYCWILQXNGG-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 512.93, ALogP 3.5, HBA 7, HBD 2, PSA 136.44, QED 0.45
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CCc1ccc(Cl)c(Cl)c1
InChIKey: ZOEBAQBSIASRNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.28, ALogP 3.14, HBA 6, HBD 3, PSA 126.89, QED 0.44
Compound (SMILES): CC1=C(CO)C[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
InChIKey: SGTFNLMVIRZWTA-LFCBYZEKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 502.6, ALogP 1.73, HBA 8, HBD 4, PSA 136.82, QED 0.34
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC3CC3)c(OC)c2)cn1
InChIKey: ZMAJVXKEVISHMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 431.5, ALogP 3.82, HBA 7, HBD 1, PSA 83.2, QED 0.48
Compound (SMILES): COC[C@H](C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: QLSJFVSWCVEOMO-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.51, ALogP 3.19, HBA 9, HBD 3, PSA 137.69, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1C(C)=O)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: DDQJAXGJMXUMJC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 12052 nM (pChEMBL 4.920000076293945)
Descriptors: MW 659.65, ALogP 7.69, HBA 10, HBD 1, PSA 117.98, QED 0.09
Compound (SMILES): COc1ccccc1[C@@H]1C[C@H]1NCCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: CRDDYQHSKSCCPP-LOSJGSFVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.58, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): O=C1NC(NC2CC3CCC2C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LVSVYVPFNYRNOF-CHHVJCJISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 338.44, ALogP 2.9, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): COc1ccccc1-c1cnc(C(=O)NCCCCCCC(=O)NO)s1
InChIKey: UQAUKCBFWYIVMU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 21.29 nM (pChEMBL 7.670000076293945)
Descriptors: MW 377.47, ALogP 3, HBA 6, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(Cl)c(Cl)c3)C2)nc1
InChIKey: OZLZJWIFJUNZOL-NSHDSACASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2528 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.32, ALogP 2.44, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: JHVIFTSYKUQOKT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using biotin-aminohexyl-AEEEEYFELVAKKK as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 20 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.46, ALogP 5.28, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): CNc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOC)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: LIXNAVSUTHFWMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 20680 nM (pChEMBL 4.679999828338623)
Descriptors: MW 622.66, ALogP 3.78, HBA 11, HBD 3, PSA 135.41, QED 0.21
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: HLGAPQDCANKGOM-RPBOFIJWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-LR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 503.53, ALogP 3.4, HBA 5, HBD 3, PSA 128.52, QED 0.37
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CCCNC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: HJXJQDDRWMMLCV-DUBGADTFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP -1.1, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2c1
InChIKey: UEJMNZDIQDULLP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of N-terminal recombinant mouse ENPP2 (1 to 50 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.41, ALogP 2.2, HBA 4, HBD 2, PSA 94.31, QED 0.74
Compound (SMILES): CC(c1ccccn1)n1cc(-c2cc(F)cc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: QQOIAJUXHQPDBV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V in human NCI-H1993 cells incubated for 4 hrs by HTRF assay
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 376.35, ALogP 2.09, HBA 6, HBD 2, PSA 120.22, QED 0.57
Compound (SMILES): CO[C@H]1CCCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WFOMWAYINPJPDX-NFVJRJMQSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: QWBLRTCRXZETHI-MUMRKEEXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 194.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 569.49, ALogP 4.73, HBA 8, HBD 1, PSA 102.24, QED 0.41
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(CC(C)(C)C)C(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: IBEPMPMHRMTCKS-JHOUSYSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using E-EDANS-EVNLDAEFK-DABCYL-R as substrate preincubated for 20 mins followed by substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 615.82, ALogP 5.58, HBA 6, HBD 3, PSA 100.13, QED 0.32