lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1
InChIKey: TWGYRBSROHRNIC-BTNQZZBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum membrane
Measurement: Ki = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 458.6, ALogP 3.99, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: LXUAVMFPODANAG-SZKNIZGXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.41, ALogP 4.16, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)CSSC1(C)C
InChIKey: JMWDHIKOVPNSBX-JKRCYJHESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 970.19, ALogP -1.31, HBA 12, HBD 14, PSA 364.8, QED 0.04
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOCC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: VEGCSHHXEINKOV-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 648.59, ALogP 4.45, HBA 9, HBD 1, PSA 112.6, QED 0.39
Compound (SMILES): CNCc1cc(OC)cc(OCc2ccc3ccc(N)nc3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PUZGSXHZZAHIEC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 323.4, ALogP 3.12, HBA 5, HBD 2, PSA 69.4, QED 0.73
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cccc2c(=O)n1-c1cc[nH]n1
InChIKey: DHXDHULDIFMZHS-ZETCQYMHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 415.82, ALogP 2.03, HBA 9, HBD 4, PSA 153.42, QED 0.39
Compound (SMILES): CN1CCc2c(sc3nc(-c4cccc(O)c4)[nH]c(=O)c23)C1
InChIKey: SZARFBQAUKNTHV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 2.35, HBA 5, HBD 2, PSA 69.22, QED 0.72
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O
InChIKey: PQOVOLYOYBBMRV-VNPODFCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of [125I]-NDP-R-MSH from mouse melanocortin receptor 4 expressed in HEK293 cells after 2 hrs by scintillation counting method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 872.04, ALogP -3.87, HBA 12, HBD 14, PSA 314.93, QED 0.04
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3Cl)c2)cc1C(=O)O
InChIKey: OLUVZKHXNIKBIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 543.02, ALogP 8.03, HBA 4, HBD 3, PSA 96.89, QED 0.22
Compound (SMILES): CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)N(C)C)c2)n1
InChIKey: ZWLGACPSDYMCHY-HSZRJFAPSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.53, ALogP 2.42, HBA 10, HBD 1, PSA 141.74, QED 0.44
Compound (SMILES): O=C1CC(c2c[nH]c3cc(F)ccc23)C(=O)N1
InChIKey: JTWYFZKPBKMANA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): N#CC1=C(NC(=O)CN2CCN(c3ccccc3)CC2)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1
InChIKey: PYZNFTSWDGPRIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 518.57, ALogP 3.99, HBA 7, HBD 1, PSA 98.81, QED 0.4
Compound (SMILES): N[C@@H](CCP(=O)(O)C(NCc1ccccc1)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: ARDYJJNVORDHRK-BHWOMJMDSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.36, ALogP 2.46, HBA 6, HBD 4, PSA 155.79, QED 0.27
Compound (SMILES): Cn1nc(-c2cccc(N3CCC[C@H](N)C3)n2)c2cc(-c3cccnc3)ncc21
InChIKey: OEZSDKKFOOLHKE-INIZCTEOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.48, ALogP 3.02, HBA 7, HBD 1, PSA 85.75, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccc(F)cc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: BUVGSBCMNREXAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.59, ALogP 5.24, HBA 6, HBD 3, PSA 85.52, QED 0.26
Compound (SMILES): O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1ccc2c(c1)OC(c1ncccc1F)CC2
InChIKey: SAEQNJAJAVMGRD-UHFFFAOYSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.52, ALogP 5.05, HBA 5, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N(C)[C@@H](C)Cn2cc(-c3ccc(F)cn3)cn2)c1
InChIKey: MLMWHEAQEAOHLI-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 419.46, ALogP 3.13, HBA 7, HBD 0, PSA 81.73, QED 0.48
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cnc(N)nc4)cc3n2)C[C@H](C)O1
InChIKey: XIGIJFUSWMTGMS-BETUJISGSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.53, ALogP 2.18, HBA 10, HBD 1, PSA 102.52, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#N
InChIKey: OGDWWJMIGZHVEG-ZSXDVEMLSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate transport preincubated for 10 mins prior to ATP addition measured after 15 mins in presence of [3H]-taurocholate by topcount based membrane vesicle transport assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.4, ALogP 3.5, HBA 3, HBD 2, PSA 64.25, QED 0.72
Compound (SMILES): CCC(C)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: FUQILPHTBHIBTD-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 334.42, ALogP 5.42, HBA 3, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)C4(C(=O)Nc5ccc(Cl)c(Cl)c5)CC4)c3)c12
InChIKey: GXDCPISJCLFDGU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.36, ALogP 5.48, HBA 4, HBD 4, PSA 112.9, QED 0.28
Compound (SMILES): CCCCCCNc1cc(C)nc(NCCN(C)C)n1
InChIKey: OVFGOHAKFVQYKZ-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of phosphatidyl serine liposome-stimulated dynamin 2 GTPase activity (unknown origin) assessed as reduction orthophosphate release using GTP as substrate after 30 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.43, ALogP 2.75, HBA 5, HBD 2, PSA 53.08, QED 0.65
Compound (SMILES): CCN(CC)c1c(S(=O)(=O)c2ccc(C)cc2)cnc2ccccc12
InChIKey: KCKBEBSPXHRNFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from mGluR5 (unknown origin) measured after 60 mins
Measurement: Ki = 201.2 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.48, ALogP 4.22, HBA 4, HBD 0, PSA 50.27, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: VEUQHDZWZKLVDG-WVPSHMGMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1607.84
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1COc2ccccc2C1
InChIKey: KYPMWPBSHKBJME-SLZNLQLDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes by liquid scintillation counting analysis
Measurement: Ki = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 363.5, ALogP 4.17, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)nc(-c3ccccc3)c2c1N
InChIKey: MWJPYCGSQKOHES-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.58, ALogP 4.97, HBA 7, HBD 1, PSA 87.75, QED 0.45
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: YTYJFQFVEOIIKC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 535.54, ALogP 7.25, HBA 6, HBD 0, PSA 39.52, QED 0.18
Compound (SMILES): NCc1ccnc2ccccc12
InChIKey: BVQGQPVMVBOTID-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 158.2, ALogP 1.69, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): O=C(Nc1cc(Cl)c(F)c(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: GHUZOFNHGJRMRG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.18, ALogP 4.71, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): N[C@H]1C[C@@]1(F)c1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: KMZXDKFYIFLKNO-DTWKUNHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 277.23, ALogP 4.24, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(F)ccc21
InChIKey: DGJZUNQTQNHILX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 294.24, ALogP 3.02, HBA 4, HBD 0, PSA 64.35, QED 0.47
Compound (SMILES): Cn1cnc(C(=O)N2CCN(C(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)c1
InChIKey: YFNNDVKJUPAWSW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human Jurkat cell extract after 45 mins by mass spectrometric analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.51, ALogP 1.75, HBA 10, HBD 1, PSA 126.44, QED 0.41
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2sc3c(c12)CCCC3
InChIKey: OMNNWJBLBAMJEP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.26, ALogP 4.29, HBA 3, HBD 1, PSA 45.75, QED 0.7
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4cc(C(F)(F)F)ccn4)c23)no1
InChIKey: BWOZJELILVACLA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.37, ALogP 3.38, HBA 8, HBD 2, PSA 107.68, QED 0.53
Compound (SMILES): CC(C)(CCO)S(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@@H]2CCC=C2Cl)c1O
InChIKey: FLUGYHKXTGKFAD-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 437.35, ALogP 3.39, HBA 5, HBD 4, PSA 115.73, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(C)ccc5o4)C[C@@H]3C2)c1
InChIKey: QLPFNAYKQHZTPZ-HDICACEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.5, ALogP 3.23, HBA 7, HBD 0, PSA 80.29, QED 0.5
Compound (SMILES): O=C1NCCc2nc(-c3ccccc3)cc(Nc3cccc4ccccc34)c21
InChIKey: QLPSDYKTPWYQJI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.44, ALogP 4.93, HBA 3, HBD 2, PSA 54.02, QED 0.54
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CCCCC1
InChIKey: VAUVOKSOLZDEJH-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 538.65, ALogP 4.37, HBA 6, HBD 3, PSA 117.09, QED 0.29
Compound (SMILES): O=C1COC(c2ccc(/N=N/c3ccc(Cl)cc3)cc2)=NN1
InChIKey: UCYAFGXWEPZYAI-ISLYRVAYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 314.73, ALogP 3.56, HBA 5, HBD 1, PSA 75.41, QED 0.88
Compound (SMILES): N[C@H]1CC[C@@H](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: GPWHPAPWDUMHKB-TXEJJXNPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.97, ALogP 4.06, HBA 6, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: FXWGWJNBGHQODS-LJQANCHMSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): Cn1c(C(=O)Nc2cccc(COc3ccc(O)cc3)c2)cc2sccc21
InChIKey: NNEZYZCTYVJIJM-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.45, ALogP 4.78, HBA 5, HBD 2, PSA 63.49, QED 0.53
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Br)CN1
InChIKey: FSCTVRPHDYFEBA-NINOIYOQSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current in presence of NaCl and NaSCN by whole cell patch-clamp method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.15, ALogP 2.05, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CSCCC3=O
InChIKey: NEJLDOWHUCJQIV-DTHCQXTISA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 2160.67
Compound (SMILES): N#CC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2
InChIKey: ACTSFJJLBYICCN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.45, ALogP 3.01, HBA 3, HBD 1, PSA 64.33, QED 0.89
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)ccc12
InChIKey: ZOCRWTIQNIUCSG-UXHICEINSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.42, ALogP 4.58, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: YQRXPWCMASXVHY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 29.81 nM (pChEMBL 7.53000020980835)
Descriptors: MW 437.53, ALogP 4.2, HBA 7, HBD 4, PSA 116.24, QED 0.16
Compound (SMILES): N#Cc1ncc(F)c(N(CCC2CCOCC2)Cc2ccc3c(c2)OCO3)n1
InChIKey: WXIXXZRRJPXTBZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.41, ALogP 3.04, HBA 7, HBD 0, PSA 80.5, QED 0.76
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2)no1
InChIKey: VCOUYYDZUXYFJX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.59, ALogP 1.68, HBA 3, HBD 1, PSA 58.89, QED 0.76
Compound (SMILES): COc1ccc(-n2nc3c4cc(Cl)ccc4[nH]cc-3c2=O)cc1
InChIKey: YMMRGIIZANFGIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro15-1788 from human GABAA receptor alpha2beta3gamma2 expressed in LTK cells preincubated for 30 secs measured every 15 mins at -60 mV holding potential by two-electrode voltage clamp assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 3.48, HBA 4, HBD 1, PSA 59.91, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(F)ccc2CC(c2cccnc2)c2cccnc2)n1
InChIKey: KPACJCOTCCWGJG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.52, ALogP 4.42, HBA 5, HBD 1, PSA 84.84, QED 0.45
Compound (SMILES): Cn1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1
InChIKey: MNTSLRAVALKQII-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 586.57, ALogP 4.06, HBA 8, HBD 0, PSA 102.98, QED 0.26
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCCNC1
InChIKey: ALFCMIDACCFSPY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.83, ALogP 2.85, HBA 7, HBD 2, PSA 90.88, QED 0.74
Compound (SMILES): COc1cccc(-c2cnccc2NS(C)(=O)=O)c1
InChIKey: AFCCYTBGZXQNSP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 9836 nM (pChEMBL 5.010000228881836)
Descriptors: MW 278.33, ALogP 2.13, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): CCN(CC)CC1=Cc2cn(S(=O)(=O)c3ccccc3)c3cccc(c23)O1
InChIKey: YPUNCYRZMZDDIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 382.49, ALogP 3.95, HBA 5, HBD 0, PSA 51.54, QED 0.65
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: CRMABJVOGNMWGX-DEOSSOPVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 572.69, ALogP 4.38, HBA 7, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)[nH]n1
InChIKey: LHKHSKBKVNAENH-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.48, ALogP 2.93, HBA 7, HBD 3, PSA 138.96, QED 0.39
Compound (SMILES): O=C(CCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: YRRVLBINSXVLFM-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of C-terminal His tagged human recombinant HDAC11 (1 to 347 residues) expressed in Baculovirus infected insect cells in presence of ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 328.38, ALogP 2.28, HBA 6, HBD 3, PSA 108.72, QED 0.33
Compound (SMILES): CC(C)CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: RFSQMNTYZZNVQI-WPOPAZNLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.53, ALogP 2.73, HBA 5, HBD 0, PSA 54.37, QED 0.56
Compound (SMILES): Nc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: DTDRQGUFZQNTMB-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 588.55, ALogP 4.05, HBA 10, HBD 4, PSA 189.86, QED 0.08
Compound (SMILES): O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: JNHFXLJFICSIOP-QXMHVHEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human T47D cells after 24 hrs
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 506.63, ALogP 5.96, HBA 8, HBD 3, PSA 100.19, QED 0.18
Compound (SMILES): CCCCNc1nc(SC)nc2c1ccn2Cc1ccc(F)cc1
InChIKey: FQVMTUKCTPYSEC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Src expressed in Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.46, ALogP 4.55, HBA 5, HBD 1, PSA 42.74, QED 0.39
Compound (SMILES): Nc1cc(Oc2ccc(NC(=O)C3(C(=O)NCc4ccc(F)cc4)CC3)cc2F)ncn1
InChIKey: OGSXKXIVVZMBNE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.42, ALogP 3.16, HBA 6, HBD 3, PSA 119.23, QED 0.49
Compound (SMILES): CC(C)c1cc(Nc2nc(N3CCC(N)CC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: GIWDRUCSADLFDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 385.9, ALogP 3.8, HBA 6, HBD 3, PSA 95.75, QED 0.63
Compound (SMILES): Cc1cc(C)n(C(=O)c2coc(-c3ccc(Br)cc3)n2)n1
InChIKey: ZBDIPJCOFNALMU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 346.18, ALogP 3.61, HBA 5, HBD 0, PSA 60.92, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cncc(Cn3c(=O)[nH]c(=O)c4ccccc43)c2)C1
InChIKey: VQJOUAFFZHWIRB-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 465.51, ALogP 2.33, HBA 7, HBD 2, PSA 126.39, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2c(Cl)cccc2Cl)cn1
InChIKey: LGRFRMBYFKGLLG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.73, ALogP 5.88, HBA 5, HBD 2, PSA 76.14, QED 0.44
Compound (SMILES): COc1cc(Nc2nnc(Cl)c(Nc3cccc(NS(C)(=O)=O)c3)n2)cc(OC)c1OC
InChIKey: LPANKDJQNNNOIR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Ulight-poly(Glu:Tyr)(4:1) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.93, ALogP 3.41, HBA 10, HBD 3, PSA 136.59, QED 0.42
Compound (SMILES): Cc1nnc(SCc2cc(=O)c(O)co2)n1NCc1ccc(O)cc1O
InChIKey: AKSBXYZQUXYZBG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.39, ALogP 1.69, HBA 10, HBD 4, PSA 133.64, QED 0.47
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1Br
InChIKey: QDMCAAJFQMTUCS-LCYFTJDESA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 30 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 and calf intestinal phosphatase by malachite green dye based enzyme-coupled colorimetric assay relative to control
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 425.2, ALogP 4.81, HBA 3, HBD 0, PSA 41.9, QED 0.66
Compound (SMILES): Clc1ccc(-c2cnc(-c3ccc4nc(-c5c(Cl)cccc5Cl)[nH]c4c3)o2)cc1
InChIKey: VCAFQDZGTWSJAS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diolein/oleyl-CoA as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 440.72, ALogP 7.51, HBA 3, HBD 1, PSA 54.71, QED 0.32
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c(n(Cc4ccccc4)c4ccccc34)C(=O)C[C@H]1[C@@H]2C(=O)OC
InChIKey: PWDPPLCZVSMUPL-YPLHNQGHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 38090 nM (pChEMBL 4.420000076293945)
Descriptors: MW 444.58, ALogP 4.56, HBA 5, HBD 0, PSA 51.54, QED 0.55
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIKey: ODPQVXKNLIIEJW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.5, ALogP 5.67, HBA 6, HBD 1, PSA 86.48, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNS(C)(=O)=O)O[C@@](OCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: JUZPERZWVAWITJ-IKXLCDCVSA-M
Target: Sialic acid-binding Ig-like lectin 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y286
Assay: Binding affinity to human IgG1-fused Siglec-7-Fc assessed as inhibition of Siglec-7-Fc binding to RBC preincubated for 10 mins followed by RBC addition measured after 20 mins by FACS analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 647.71, ALogP -0.27, HBA 12, HBD 6, PSA 222.43, QED 0.12
Compound (SMILES): CC(=O)N1CCN(Cc2cc(-c3ccc(C(=O)c4c(F)ccc(O)c4F)s3)cc(Cl)c2O)CC1
InChIKey: JLOPPFLHAQHJCL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 506.96, ALogP 4.65, HBA 6, HBD 2, PSA 81.08, QED 0.49
Compound (SMILES): Nc1nc(N2CCCCC2)c2cc[nH]c2n1
InChIKey: GYQUSLPWMQDHLY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.28, ALogP 1.53, HBA 4, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): Cn1c(-c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: WBWNSDSTWMOXHE-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.62, ALogP 6.32, HBA 5, HBD 0, PSA 51.27, QED 0.28
Compound (SMILES): CCN(CCCCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: HZSKSONKYOBKIB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 602.73, ALogP 6.06, HBA 8, HBD 1, PSA 99.47, QED 0.15
Compound (SMILES): COc1ccc2oc(C(=O)N(Cc3cccs3)c3ccn[nH]3)cc2c1
InChIKey: URGJJYUCJXXIFZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 353.4, ALogP 4.07, HBA 5, HBD 1, PSA 71.36, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIKey: ABEMFKBBOBRDNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 377.32, ALogP 3.14, HBA 3, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: PXALIRMCEIDKBV-UNOMPAQXSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.39, ALogP 4.15, HBA 5, HBD 2, PSA 120.41, QED 0.6
Compound (SMILES): O=C1COc2cc(S(=O)(=O)Nc3ncns3)ccc2N1Cc1ccccc1
InChIKey: ZLQDTAHLXHGBGM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.46, ALogP 2.26, HBA 7, HBD 1, PSA 101.49, QED 0.7
Compound (SMILES): Cc1c(-c2ccc(N3CCNCC3)cc2)n(C)c2nc(C(N)=O)cc(Cl)c12
InChIKey: ZMKZZRCGXNIFIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 383.88, ALogP 2.71, HBA 5, HBD 2, PSA 76.18, QED 0.73
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(N4CCOCC4)n3)c2c1
InChIKey: WBZBMAXVQDWVAX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 281.32, ALogP 1.86, HBA 5, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCCCN1Cc1ccccc1)C2
InChIKey: DFKLKRLIFOPVEY-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.48, ALogP 4.42, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C1
InChIKey: ANNRLQHIJKDRKG-GASCZTMLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 434.89, ALogP 3.27, HBA 7, HBD 0, PSA 80.29, QED 0.49
Compound (SMILES): Cc1c(N2CC[C@](C)(O)[C@@H]2C)ccc(C#N)c1Cl
InChIKey: SNXSUBYHKSATAO-HZMBPMFUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in Freestyle293F cells measured after 3 hrs dextran/charcoal based method
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 264.76, ALogP 2.87, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3cccc(CNCCCCCCNc4ccnc5ccccc45)c3)s2)cc1
InChIKey: HBMLXCGASIOVJH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 516.71, ALogP 8.26, HBA 5, HBD 2, PSA 60.74, QED 0.16
Compound (SMILES): O=C(Nc1ccccc1OC(F)(F)F)c1c(NC(=O)C(F)(F)C(F)(F)F)sc2c1CCCCC2
InChIKey: XXGPMSZQAGKGKI-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 516.41, ALogP 6.3, HBA 4, HBD 2, PSA 67.43, QED 0.36
Compound (SMILES): O=C(N[C@H]1COCCNC1=O)c1cc(Cc2ccccc2)on1
InChIKey: SVDBBRBKNKIPIZ-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 0.51, HBA 5, HBD 2, PSA 93.46, QED 0.86
Compound (SMILES): O=C(c1ccccc1)N(N=C1C(Cl)=C(Cl)C(Cl)=C1Cl)C(=O)c1ccccc1
InChIKey: PLNZUIPXJXWALY-UHFFFAOYSA-N
Target: DEP domain-containing mTOR-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TB45
Assay: Inhibition of DEPTOR in human RPMI8226 cells assessed as increase in mTOR kinase activity by measuring induction of p70 phosphorylation incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.11, ALogP 5.72, HBA 3, HBD 0, PSA 49.74, QED 0.45
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(C)c2)ncn1
InChIKey: SFVJWENBPAOGME-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.45, ALogP 4.55, HBA 7, HBD 3, PSA 114.2, QED 0.58
Compound (SMILES): NC(=O)c1ccc(Nc2cc(NCc3ccccc3)c(C(N)=O)cn2)cc1
InChIKey: HWYGUNZPOCDUSM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.41, ALogP 2.64, HBA 5, HBD 4, PSA 123.13, QED 0.52
Compound (SMILES): CC(C)=C/C=C1/C(=O)Nc2ccccc21
InChIKey: QZLGVPXIVRIGBA-DHZHZOJOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate after 40 mins by fluorescence photometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 199.25, ALogP 2.99, HBA 1, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): Clc1cc(-c2ccn3c(CC4CC4)nnc3c2Cl)ccc1NC1CC1
InChIKey: IIWHPWPVODSNOY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 373.29, ALogP 5.23, HBA 4, HBD 1, PSA 42.22, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCC4)nc3C2=O)COc2ccccc21
InChIKey: GOBCVJFMAJZWSO-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 380.45, ALogP 2.11, HBA 5, HBD 0, PSA 67.67, QED 0.82