lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(C4=CCN(CCC(=O)O)CC4)cc3n2)cc1Cl
InChIKey: XGAKUWUEVNWCCA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 441.92, ALogP 4.24, HBA 6, HBD 1, PSA 76.3, QED 0.59
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: DBJQFSGRMNBLCL-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 545.55, ALogP 0.16, HBA 11, HBD 3, PSA 164.62, QED 0.36
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCN3CCCCC3)cc2CN2CCc3ccccc3C21
InChIKey: GHSNUWWKAOQNSM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 476.67, ALogP 5.33, HBA 5, HBD 1, PSA 48.05, QED 0.52
Compound (SMILES): Cc1cccc2c1C1=NCCCN1C(=S)S2
InChIKey: DTQBFVCDRLUECE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H]1CCN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1
InChIKey: VFJGCWFXYDPOCU-RSVYTFRVSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of MraY in Staphylococcus aureus
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 711.9, ALogP 0.66, HBA 13, HBD 8, PSA 230.62, QED 0.08
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3nncc3CN(C)C)ccc2Br)C1
InChIKey: YXBGJFLOHLGYIE-ZDUSSCGKSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.41, ALogP 1.77, HBA 7, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(C)(C)C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DIXYLHWYXOMWHH-NRFANRHFSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.57, ALogP 2.23, HBA 6, HBD 2, PSA 112.98, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccnc(F)c3)n2)n(C2CCCCC2)n1
InChIKey: CIOBUWQLMLGJEN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 384.42, ALogP 2.52, HBA 8, HBD 1, PSA 103.41, QED 0.68
Compound (SMILES): Oc1cccc(-c2nccc(C34CCOCC3C4)n2)c1
InChIKey: AEIPQWQRUBJPGJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 1, PSA 55.24, QED 0.91
Compound (SMILES): CN1CCC(Oc2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1
InChIKey: SFJDBLUTKNOEFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 510.61, ALogP 2.28, HBA 7, HBD 1, PSA 85.01, QED 0.68
Compound (SMILES): Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: IMHLBBLDNKXSMF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.39, ALogP 3.55, HBA 4, HBD 1, PSA 68.17, QED 0.74
Compound (SMILES): O=C(CCNCC12CC(CN1)C2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: LGZDWPWRBYNJRU-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 454.63, ALogP 2.74, HBA 8, HBD 4, PSA 90.97, QED 0.41
Compound (SMILES): Cc1cn(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c(=O)nc1N
InChIKey: KQNNDQMKBMADHH-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 375.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 556.69, ALogP 1.15, HBA 9, HBD 4, PSA 173.64, QED 0.24
Compound (SMILES): O=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC(=O)[C@H](c2ccccc2)N1
InChIKey: BQQIKYDMWMUCPZ-VWYPKUQYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 521.7, ALogP 4.35, HBA 4, HBD 4, PSA 107.53, QED 0.48
Compound (SMILES): O=C(C[C@H]1CCCN1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: KZRBMBFMZVEGPG-GFCCVEGCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 398.56, ALogP 3.75, HBA 6, HBD 3, PSA 66.05, QED 0.63
Compound (SMILES): Cc1ccc(-c2ccc(CNS(=O)(=O)c3cc4ccccc4[nH]3)cc2)cc1
InChIKey: PRYSICVKRNBCMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.48, ALogP 4.62, HBA 2, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12
InChIKey: VVWDXVKKAYFKNL-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by fluorescence polarization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 508.6, ALogP 3.71, HBA 7, HBD 1, PSA 114.62, QED 0.37
Compound (SMILES): Cn1ccc2c3c(-c4cc5ccccc5o4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21
InChIKey: DFDZDWZJMRAGQU-CIVUBGFFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.43, ALogP 1.95, HBA 9, HBD 3, PSA 118.7, QED 0.41
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnn1
InChIKey: HRLMMQDYBOVLLP-HNNXBMFYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 344.35, ALogP 0.47, HBA 5, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): CCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: JYUKFJLPAHMFDI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 225.25, ALogP -0.02, HBA 3, HBD 3, PSA 94.82, QED 0.61
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(=O)NCCCCN)C(=O)NCC(N)=O
InChIKey: UVRCQEKANCVBBK-YVMBCSLTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1747.06
Compound (SMILES): CC(=O)CC(c1ccc(I)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: PFHMVMIFNQXMFI-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as inhibition constant by NMR spectroscopy
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 434.23, ALogP 4.21, HBA 4, HBD 1, PSA 67.51, QED 0.49
Compound (SMILES): CCCCCCCCCCCCNn1nnc2ccccc21
InChIKey: ZWNNGEGCWHDMRD-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate incubated for 5 mins followed by NADPH addition and measured after 20 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 302.47, ALogP 4.9, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): O=C(Cn1c2ccccc2c2ccccc21)NCc1ccccc1
InChIKey: JLQWGWFPMLKAGU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 4.11, HBA 2, HBD 1, PSA 34.03, QED 0.6
Compound (SMILES): NC(=S)c1ccc(-c2cn(CCC(F)F)c3cc(CO)ccc23)[nH]1
InChIKey: UWGNULQKZLJEOW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.41, ALogP 3.42, HBA 3, HBD 3, PSA 66.97, QED 0.6
Compound (SMILES): NC(=S)c1cccc(-c2ccc(O)c3c2CCC3)c1
InChIKey: ZMLHJPHXTJMMTI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.37, ALogP 3.18, HBA 2, HBD 2, PSA 46.25, QED 0.82
Compound (SMILES): O=C1NC(=S)S/C1=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1
InChIKey: BTRDSABWLMGZEK-WUXMJOGZSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 443.45, ALogP 4.65, HBA 7, HBD 1, PSA 85.13, QED 0.32
Compound (SMILES): Cc1cc(OC2CCCC2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: KBWYRUIMQSTSLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 315.35, ALogP 3.5, HBA 4, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MUBBPBZRFJGZEU-XSPPBVGUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 669.86, ALogP 2.54, HBA 9, HBD 6, PSA 160.82, QED 0.18
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2cncc(Cl)c2)CC1
InChIKey: MQJQYLQPSMPNAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.87, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): Clc1ccc(C[C@@]2(COc3cccnc3)CCCNC2)cc1Cl
InChIKey: GDWGKXWHTRSAQZ-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 nAChR at -60 mV holding potential incubated for 1 sec followed by 60 secs compound washout
Measurement: EC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 351.28, ALogP 4.38, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: WHJLICHULFVCIM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 447.54, ALogP 2.88, HBA 6, HBD 2, PSA 92.83, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3cc(OC)ccc3nc2Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1
InChIKey: GJJVIYXAWFQFGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system measured after 1 hr by HTRF assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 498.58, ALogP 4.93, HBA 7, HBD 2, PSA 84.95, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(SC1CCC1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: UYTYFRMKRTZWAC-IVZWLZJFSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.49, ALogP -0.08, HBA 11, HBD 3, PSA 168.47, QED 0.58
Compound (SMILES): CC(C)CNc1nc2scnn2c(=O)c1[N+](=O)[O-]
InChIKey: BKHIEGJSYLDUJA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human serum assessed as decrease in p-nitroaniline formation using Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by incubation with substrate for 15 mins by microplate reader analysis
Measurement: IC50 = 68510 nM (pChEMBL 4.159999847412109)
Descriptors: MW 269.29, ALogP 1.13, HBA 8, HBD 1, PSA 102.43, QED 0.66
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4nnc(C5CCC5)s4)cn3)cc2)CC1
InChIKey: FFNMUOAVIUIYJP-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human his-tagged DGAT1 expressed in Sf9 insect cells using oleoyl-CoA and diolein as substrates incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.59, ALogP 6.36, HBA 6, HBD 2, PSA 88, QED 0.44
Compound (SMILES): Cc1ccc(NCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: QUFJJRYXHHEURW-SSDVNMTOSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 469.18, ALogP 4.57, HBA 4, HBD 3, PSA 73.72, QED 0.32
Compound (SMILES): O=c1c(-c2ccc(OCCN3CCCCC3)cc2)coc2cc(OCCN3CCCCC3)ccc12
InChIKey: RVODBMMZZGFRMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476.62, ALogP 5.19, HBA 6, HBD 0, PSA 55.15, QED 0.42
Compound (SMILES): COc1ccc(-c2c(Nc3ccc(OC)nn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: RIFPSDRAMZOGDY-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.56, ALogP 5.57, HBA 8, HBD 2, PSA 106.43, QED 0.29
Compound (SMILES): N#Cc1ccc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nc1Cl
InChIKey: KTCDSLKCBHCIAE-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.81, ALogP 2.81, HBA 6, HBD 3, PSA 117.93, QED 0.62
Compound (SMILES): CCc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XBDKIUOKXYYQMJ-WOUKDFQISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.38, ALogP -2.19, HBA 11, HBD 4, PSA 188.7, QED 0.45
Compound (SMILES): Nc1cccc(/C=C/c2ccc(O)c(-c3cc(O)ccn3)c2)c1
InChIKey: VYAUTRNWNCFAPF-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 304.35, ALogP 3.91, HBA 4, HBD 3, PSA 79.37, QED 0.51
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc([N+](=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: STBAMGQOJKDTGE-DRSVJKCWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 722.92, ALogP 9.45, HBA 9, HBD 0, PSA 148.11, QED 0.08
Compound (SMILES): O=c1c2ccccc2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1Cc1ccccc1
InChIKey: GDYACSDCBRVEIQ-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate after 2 hrs by ADP-Glo assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.48, ALogP 3.45, HBA 7, HBD 1, PSA 92.59, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIKey: NJROUZHHCFLWCX-QCCGTXRUSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.37, ALogP 1.37, HBA 6, HBD 1, PSA 86.27, QED 0.83
Compound (SMILES): N#Cc1ccc2oc(=O)n(CC(=O)c3ccc4ccccc4c3)c2c1
InChIKey: AKROULLKQHLOPN-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 328.33, ALogP 3.5, HBA 5, HBD 0, PSA 76, QED 0.54
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O[C@@H]4CCOC4)cc3)n(C)c2c1
InChIKey: JNSBBDPWBSXMQH-SJLPKXTDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.02, ALogP 3.74, HBA 7, HBD 1, PSA 103.7, QED 0.48
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ncnc(Cl)c3C#N)ccc21
InChIKey: UTGRPSLQZLJOQN-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.84, ALogP 2.56, HBA 8, HBD 2, PSA 108.76, QED 0.65
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc(OC)c(C(F)(F)F)c1
InChIKey: KKSKNJIDYKRVBM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.5, ALogP 4.71, HBA 7, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): CC(=O)OCC(C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1
InChIKey: NIGGKHQHUNJNPM-HDRRGKJHSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human HepG2 cells using NBD22-labeled sterol as substrate incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: NHCMWQJJNXAXQD-XOXSPBJDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 717.99, ALogP 9.47, HBA 5, HBD 3, PSA 130, QED 0.12
Compound (SMILES): CC(=O)OCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: PWEZAHYGEOQWBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R in HEK293 cell membranes after 60 mins liquid scintillation analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 539.46, ALogP 5.59, HBA 6, HBD 1, PSA 76.46, QED 0.25
Compound (SMILES): NCCC[C@H](C#Cc1cccc(C(N)=O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UXCWGDIRPWXDDZ-QZOAIXELSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 465.51, ALogP -0.08, HBA 10, HBD 5, PSA 188.42, QED 0.3
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1
InChIKey: HVSNYQQANCAZFS-DHDCSXOGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.82, ALogP 4.15, HBA 4, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C1N(CCO)c2cc(F)cc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: PQGLPXUXVBAMGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.46, ALogP 1.8, HBA 5, HBD 2, PSA 89.53, QED 0.78
Compound (SMILES): O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1ccc(Br)nc1
InChIKey: QOYHWWWUWRFEQT-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 648.2, ALogP 5.65, HBA 7, HBD 1, PSA 89.77, QED 0.21
Compound (SMILES): C#CCN(C)Cc1c(Cl)cccc1Cl
InChIKey: BNTPRFUNFJNCJB-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 228.12, ALogP 3.06, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCC(c3noc(C4CC4)n3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SEXPQTBCTOVKPL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.46, ALogP 1.8, HBA 9, HBD 1, PSA 127.21, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc(Cl)c1)Oc1cc(Cl)cc(C#N)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIKey: VKUPNFSRVTWCND-PVHODMMVSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.293 nM (pChEMBL 9.529999732971191)
Descriptors: MW 727.51, ALogP 5.74, HBA 6, HBD 3, PSA 137.39, QED 0.14
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1F
InChIKey: CTRKOYLEBIFWAO-HZPDHXFCSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.47, ALogP 3.89, HBA 5, HBD 2, PSA 92.67, QED 0.63
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCOCCO)cc3)n(C)c2c1
InChIKey: FGXJIQNZZXNLAT-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 537.03, ALogP 2.96, HBA 8, HBD 2, PSA 123.93, QED 0.29
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)c2ccccc2CSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)NC1=O
InChIKey: PBLJHLVZKXQVLD-PBULSGBESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1728.96
Compound (SMILES): COc1ccc(CN[C@H]2CC[C@@H](Nc3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)CC2)cc1
InChIKey: AYEBOVLXAXADHV-OYRHEFFESA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 521.06, ALogP 6.19, HBA 7, HBD 2, PSA 69.05, QED 0.27
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCNc1nc2ccccc2[nH]1
InChIKey: NYDOFXZFFWMVRT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 catalytic domain (446 to 789 residues) expressed in Escherichia coli BL21 cells using [3H]-cGMP as substrate after 15 mins by liquid scintillation analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.41, ALogP 3.81, HBA 4, HBD 2, PSA 78.09, QED 0.41
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2cccc(COc3ccc(CNCCNC(C)=O)c(OCc4cncc(C#N)c4)c3)c2)cc1OCc1cncc(C#N)c1
InChIKey: FGQRWMBSIBYWIC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 782.9, ALogP 4.99, HBA 12, HBD 4, PSA 192.54, QED 0.07
Compound (SMILES): CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc4ncccc4c3)ccc21
InChIKey: ZNERDXGUAOYOEL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.61, ALogP 6.09, HBA 5, HBD 2, PSA 97.11, QED 0.25
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4cccc(F)c4)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: PPTLIBORLIKETA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 499.66, ALogP 7.08, HBA 4, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): Clc1cccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1
InChIKey: QGYKJWVCIGEDST-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 425.88, ALogP 4.86, HBA 6, HBD 1, PSA 77.21, QED 0.44
Compound (SMILES): CCOC(=O)Cn1cc(-c2ccc3sc(-c4c(NC(=O)CCNCCOC)sc5c4CCNC5)nc3c2)cn1
InChIKey: ODDMMGWHRHDBNE-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 568.73, ALogP 3.66, HBA 11, HBD 3, PSA 119.4, QED 0.18
Compound (SMILES): O=C(Nc1nn2cccnc2c1-c1ccc(F)cc1)C1CCCC1
InChIKey: GFXOOPXGUXNYAY-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 324.36, ALogP 3.66, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(OCc3ccccc3)c3ccccc23)ccc1F
InChIKey: ODVMCHDYQOYWNM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 451.48, ALogP 5.06, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CCC(n3cccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JTSMZDUFLJVPMH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.44, ALogP 1.8, HBA 7, HBD 1, PSA 93.22, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)nc3sc(-c4ccccc4)nc23)cc1
InChIKey: JVYMQQUYPRGHMF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 376.44, ALogP 4.32, HBA 6, HBD 1, PSA 77, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BVJLPHOKYAHGJG-SWJUGPKHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1608.76
Compound (SMILES): CCc1cnn(C)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.Cl
InChIKey: NYSNEBOXFYMMBE-CJRXIRLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.53, ALogP 3.73, HBA 5, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): CC(C)n1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIKey: ONWFSNLHAZAPLW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant TNKS2 by chemiluminescence assay
Measurement: IC50 = 289.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 431.47, ALogP 3.59, HBA 5, HBD 1, PSA 83.88, QED 0.54
Compound (SMILES): O=C(O)C1CCCCC1Nc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cn2)cn1
InChIKey: BWQHRJHBSDILPB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 447.93, ALogP 5.4, HBA 5, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(OC)c(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: DRHLNSZKPFJMIB-XMSQKQJNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.58, ALogP 3.08, HBA 7, HBD 4, PSA 158.16, QED 0.09
Compound (SMILES): COCc1ccc2c(c1C#Cc1ccc(O)cc1)[C@](c1ccc(O)cc1)(c1ccc(OC)cc1)c1cc(O)ccc1-2
InChIKey: LGIFMJHIMJHUBF-PSXMRANNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) by preincubated for 30 mins before substrate addition and measured after 60 mins by IMAP TR-FRET phosphodiesterase evaluation assay
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 540.62, ALogP 6.72, HBA 5, HBD 3, PSA 79.15, QED 0.21
Compound (SMILES): O=C(Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)c1ccco1
InChIKey: LWBFIOPAFDTCND-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.35, ALogP 4.95, HBA 4, HBD 1, PSA 60.06, QED 0.54
Compound (SMILES): CC(C)c1ccc(-c2cc(CN3CCN(c4ccccn4)CC3)nn2C2CCCCC2)cc1
InChIKey: PPLNVMQALCLNQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.64, ALogP 5.9, HBA 5, HBD 0, PSA 37.19, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4cccc(Cl)c4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DRNMHNXHXKYCHK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.96, ALogP 3.49, HBA 8, HBD 1, PSA 101.18, QED 0.42
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NC(C)(C)C)nc13)C(=O)N2C
InChIKey: UWXALIJYURYGEY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 573.1 nM (pChEMBL 6.239999771118164)
Descriptors: MW 440.53, ALogP 3.84, HBA 6, HBD 2, PSA 100.63, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(C)(=O)=O)cc1.Cl
InChIKey: BWLSFWCAVXMXLH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 405.52, ALogP 2.84, HBA 5, HBD 2, PSA 99.6, QED 0.7
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2CCC[C@H](O)C2)cn1
InChIKey: HYCSKZFLJZABFW-KBPBESRZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 356.43, ALogP 3.35, HBA 5, HBD 3, PSA 96.37, QED 0.78
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccccc3Br)c3ccc(C)cc23)CN1
InChIKey: UCMOFAROITYSHW-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 (E23 to H252 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 432.34, ALogP 4.01, HBA 5, HBD 1, PSA 63.46, QED 0.68
Compound (SMILES): CC(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: CDIBRSZOZOHBQK-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 420.47, ALogP -1.25, HBA 12, HBD 4, PSA 188.7, QED 0.41