lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-UXHICEINSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): Nc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CTZSMGLKBKOIGG-RBUKOAKNSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 393.47, ALogP 3.24, HBA 5, HBD 2, PSA 102.15, QED 0.69
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: XTJBCFNMRKMFGP-ZYKFHVCXSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 413.5, ALogP 2.38, HBA 5, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C2CCOCC2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: ZJADCXIYQQSUTG-RBUKOAKNSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.47, ALogP 2.78, HBA 5, HBD 1, PSA 85.36, QED 0.85
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: CTGSLKYRZVBABZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.61, ALogP 4.97, HBA 4, HBD 1, PSA 29.43, QED 0.36
Compound (SMILES): C=CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: KVRTXVQQTAWRKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 431.62, ALogP 5.53, HBA 4, HBD 1, PSA 29.43, QED 0.32
Compound (SMILES): COc1ccc2c(c1)cc(CNCc1ccccc1)n2C
InChIKey: GJOALJLTIZLPNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 3.48, HBA 3, HBD 1, PSA 26.19, QED 0.77
Compound (SMILES): Cn1c(CNCc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: HCEAUUMECSIZQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.68, ALogP 6.54, HBA 4, HBD 1, PSA 29.43, QED 0.25
Compound (SMILES): Cn1c(CNc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: BDELJWNINDTYLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 467.66, ALogP 6.86, HBA 4, HBD 1, PSA 29.43, QED 0.26
Compound (SMILES): COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1
InChIKey: RZXMIHOUHYSGJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 406.49, ALogP 2.5, HBA 8, HBD 3, PSA 111.11, QED 0.44
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of NTRK3 (unknown origin) using Km levels of ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2scnc21
InChIKey: OYURTPRHVJSKRC-DZCCDHAISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins prior to fluorescent substrate addition measured after 30 mins by fluorescent dye uptake assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 434.57, ALogP 3.6, HBA 6, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: OCDCTMROVJZCQS-FBHSLPMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.59, ALogP 3.91, HBA 6, HBD 3, PSA 87.14, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2ccnn21
InChIKey: VXXIYUBYYXZZOE-FCJDFRRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac alpha'-hydroxylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 2.8, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-DZCCDHAISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 448.59, ALogP 3.79, HBA 6, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): Cc1cc(Br)c2c(c1)C(=O)C(=O)N2
InChIKey: NPDJRIGMWAQKTQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 240.06, ALogP 1.89, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)CC1
InChIKey: KCEBLEVIKCWQMU-JNSHFYNHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.44, ALogP 4.15, HBA 8, HBD 3, PSA 139.47, QED 0.44
Compound (SMILES): CCOc1cc2occ(-c3nc(C)cs3)c(=O)c2cc1CC
InChIKey: RSUBSFUTPHFLEX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.39, ALogP 4.19, HBA 5, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): Cc1ccc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)cc1
InChIKey: ZDJFVFYJAYZNFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 402.45, ALogP 3.09, HBA 6, HBD 0, PSA 70.3, QED 0.49
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)c1
InChIKey: VIWUAOMHSRCSMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.48, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: JELFUQAHMVGHOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 389.36, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIKey: PIDFDZJZLOTZTM-KHVQSSSXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a infected in human HuH7 replicon cells expressing HCV genotype 1b chimeric replicon assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 894.13, ALogP 7.69, HBA 9, HBD 4, PSA 178.72, QED 0.13
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc(C2CC(C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to human plasma kallikrein assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: MOQYJMVBPKWDGC-VQTJNVASSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.5, ALogP 3.43, HBA 6, HBD 1, PSA 93.95, QED 0.67
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-VQTJNVASSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-UXHICEINSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: CTGSLKYRZVBABZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 429.61, ALogP 4.97, HBA 4, HBD 1, PSA 29.43, QED 0.36
Compound (SMILES): C=CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: KVRTXVQQTAWRKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.62, ALogP 5.53, HBA 4, HBD 1, PSA 29.43, QED 0.32
Compound (SMILES): COc1ccc2c(c1)cc(CNCc1ccccc1)n2C
InChIKey: GJOALJLTIZLPNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 3.48, HBA 3, HBD 1, PSA 26.19, QED 0.77
Compound (SMILES): Cn1c(CNCc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: HCEAUUMECSIZQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.68, ALogP 6.54, HBA 4, HBD 1, PSA 29.43, QED 0.25
Compound (SMILES): Cn1c(CNc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: BDELJWNINDTYLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 467.66, ALogP 6.86, HBA 4, HBD 1, PSA 29.43, QED 0.26
Compound (SMILES): COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1
InChIKey: RZXMIHOUHYSGJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 406.49, ALogP 2.5, HBA 8, HBD 3, PSA 111.11, QED 0.44
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 < 3.9 nM (pChEMBL 8.409000396728516)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NTRK1 (unknown origin) using Km levels of ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2scnc21
InChIKey: OYURTPRHVJSKRC-DZCCDHAISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation
Measurement: IC50 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 434.57, ALogP 3.6, HBA 6, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: OCDCTMROVJZCQS-FBHSLPMESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]-diltiazem from human CaV1.2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.59, ALogP 3.91, HBA 6, HBD 3, PSA 87.14, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2ccnn21
InChIKey: VXXIYUBYYXZZOE-FCJDFRRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins prior to fluorescent substrate addition measured after 30 mins by fluorescent dye uptake assay
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 417.51, ALogP 2.8, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-DZCCDHAISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 448.59, ALogP 3.79, HBA 6, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): Cc1cc(Br)c2c(c1)C(=O)C(=O)N2
InChIKey: NPDJRIGMWAQKTQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 240.06, ALogP 1.89, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)CC1
InChIKey: KCEBLEVIKCWQMU-JNSHFYNHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.44, ALogP 4.15, HBA 8, HBD 3, PSA 139.47, QED 0.44
Compound (SMILES): CCOc1cc2occ(-c3nc(C)cs3)c(=O)c2cc1CC
InChIKey: RSUBSFUTPHFLEX-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 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 315.39, ALogP 4.19, HBA 5, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: JELFUQAHMVGHOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.36, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIKey: PIDFDZJZLOTZTM-KHVQSSSXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 6a infected in human HuH7 replicon cells expressing HCV genotype 1b chimeric replicon assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 3.392 nM (pChEMBL 8.470000267028809)
Descriptors: MW 894.13, ALogP 7.69, HBA 9, HBD 4, PSA 178.72, QED 0.13
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc(C2CC(C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1
InChIKey: RZXMIHOUHYSGJO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: Inhibition of EphB1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.5, HBA 8, HBD 3, PSA 111.11, QED 0.44
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using Syntide2 peptide substrate by pyruvate kinase and lactate dehydrogenase coupled assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of PTK2 (unknown origin) using Km levels of ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2scnc21
InChIKey: OYURTPRHVJSKRC-DZCCDHAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonist activity at rat beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 434.57, ALogP 3.6, HBA 6, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: OCDCTMROVJZCQS-FBHSLPMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac alpha'-hydroxylation
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 448.59, ALogP 3.91, HBA 6, HBD 3, PSA 87.14, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2ccnn21
InChIKey: VXXIYUBYYXZZOE-FCJDFRRUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonist activity at rat beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 417.51, ALogP 2.8, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-DZCCDHAISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.59, ALogP 3.79, HBA 6, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): Cc1cc(Br)c2c(c1)C(=O)C(=O)N2
InChIKey: NPDJRIGMWAQKTQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 240.06, ALogP 1.89, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)CC1
InChIKey: KCEBLEVIKCWQMU-JNSHFYNHSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.44, ALogP 4.15, HBA 8, HBD 3, PSA 139.47, QED 0.44
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: JELFUQAHMVGHOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.36, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIKey: PIDFDZJZLOTZTM-KHVQSSSXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 6a
Measurement: EC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 894.13, ALogP 7.69, HBA 9, HBD 4, PSA 178.72, QED 0.13
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc(C2CC(C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1
InChIKey: RZXMIHOUHYSGJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Inhibition of PAK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.5, HBA 8, HBD 3, PSA 111.11, QED 0.44
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of TNK2 (unknown origin) using Km levels of ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2scnc21
InChIKey: OYURTPRHVJSKRC-DZCCDHAISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.57, ALogP 3.6, HBA 6, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: OCDCTMROVJZCQS-FBHSLPMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 448.59, ALogP 3.91, HBA 6, HBD 3, PSA 87.14, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2ccnn21
InChIKey: VXXIYUBYYXZZOE-FCJDFRRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.51, ALogP 2.8, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-DZCCDHAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonist activity at rat beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 448.59, ALogP 3.79, HBA 6, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)CC1
InChIKey: KCEBLEVIKCWQMU-JNSHFYNHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.44, ALogP 4.15, HBA 8, HBD 3, PSA 139.47, QED 0.44
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: JELFUQAHMVGHOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 389.36, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc(C2CC(C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1
InChIKey: RZXMIHOUHYSGJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain assessed as phosphorylation of FRET peptide substrate at Ser/Thr20 by Zylite assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.49, ALogP 2.5, HBA 8, HBD 3, PSA 111.11, QED 0.44
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 3041 nM (pChEMBL 5.519999980926514)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PTK2B (unknown origin) using Km levels of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2scnc21
InChIKey: OYURTPRHVJSKRC-DZCCDHAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.57, ALogP 3.6, HBA 6, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2ccnn21
InChIKey: VXXIYUBYYXZZOE-FCJDFRRUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.51, ALogP 2.8, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-DZCCDHAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 448.59, ALogP 3.79, HBA 6, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)CC1
InChIKey: KCEBLEVIKCWQMU-JNSHFYNHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.44, ALogP 4.15, HBA 8, HBD 3, PSA 139.47, QED 0.44
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: JELFUQAHMVGHOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced intracellular Ca2+ release at 1 uM by cell-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.36, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc(C2CC(C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1
InChIKey: RZXMIHOUHYSGJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant PAK4 kinase domain assessed as phosphorylation of FRET peptide substrate at Ser/Thr20 by Zylite assay
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 406.49, ALogP 2.5, HBA 8, HBD 3, PSA 111.11, QED 0.44
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Km levels of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2scnc21
InChIKey: OYURTPRHVJSKRC-DZCCDHAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q28524
Assay: Agonist activity at rhesus monkey beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.57, ALogP 3.6, HBA 6, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2ccnn21
InChIKey: VXXIYUBYYXZZOE-FCJDFRRUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q28524
Assay: Agonist activity at rhesus monkey beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 417.51, ALogP 2.8, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-DZCCDHAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 448.59, ALogP 3.79, HBA 6, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: JELFUQAHMVGHOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 389.36, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc(C2CC(C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1
InChIKey: RZXMIHOUHYSGJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 10.48 nM (pChEMBL 7.980000019073486)
Descriptors: MW 406.49, ALogP 2.5, HBA 8, HBD 3, PSA 111.11, QED 0.44
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: Inhibition of FES (unknown origin) using Km levels of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2scnc21
InChIKey: OYURTPRHVJSKRC-DZCCDHAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 434.57, ALogP 3.6, HBA 6, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2ccnn21
InChIKey: VXXIYUBYYXZZOE-FCJDFRRUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 417.51, ALogP 2.8, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-DZCCDHAISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q28524
Assay: Agonist activity at rhesus monkey beta-3 adrenergic receptor expressed in CHO cells assessed as increase in intracellular cAMP accumulation after 30 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 448.59, ALogP 3.79, HBA 6, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc(C2CC(C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1
InChIKey: RZXMIHOUHYSGJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 = 2244.9 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.49, ALogP 2.5, HBA 8, HBD 3, PSA 111.11, QED 0.44
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of NTRK2 (unknown origin) using Km levels of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Inhibition of LTK (unknown origin) using Km levels of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of FER (unknown origin) using Km levels of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38