lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c(F)c1
InChIKey: SDAPKLQQYZLFGH-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 415.47, ALogP 4.12, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): CC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)O
InChIKey: AUJYBYKYNPGFMV-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.33, ALogP 1.87, HBA 5, HBD 2, PSA 106.84, QED 0.66
Compound (SMILES): CN(C)C(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: PCEMVTGQRJJGLZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 518.64, ALogP 5.4, HBA 6, HBD 1, PSA 87.15, QED 0.45
Compound (SMILES): NCC1CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1
InChIKey: ANABJNVAYVFJHB-UHFFFAOYSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.29, ALogP 3.37, HBA 6, HBD 2, PSA 93.95, QED 0.71
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(OCC2(C)CC2)c(Cl)c1
InChIKey: BQKXHBXBKVZFPO-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 incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 442.9, ALogP 3.42, HBA 6, HBD 1, PSA 94.59, QED 0.71
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1coc2ncccc12
InChIKey: MHIHFTFFTDQVFQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 437.46, ALogP 3.64, HBA 7, HBD 1, PSA 94.95, QED 0.41
Compound (SMILES): NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)Nc2ccc3c(CN4CCCC4)nn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)NCc2ccccc2)nn1
InChIKey: RJGMJJPMEWXEFZ-KXLPFTAXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1310.34
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccc(Br)cc1)[C@H](CC)C(=O)N2C
InChIKey: YGQJAPPLUSEZCA-RUZDIDTESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 593.57, ALogP 5.95, HBA 7, HBD 1, PSA 73.83, QED 0.35
Compound (SMILES): COc1cc(NC(=O)c2ccc(C)c(C#Cc3cc(C(N)=O)cnc3N)c2)cc(OC)c1
InChIKey: QGRPDFAOABWHIT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 430.46, ALogP 2.74, HBA 6, HBD 3, PSA 129.56, QED 0.53
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCCC1
InChIKey: NCNDLXYPRYBKTC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 327.42, ALogP 4.08, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccccn1
InChIKey: NDKKORUEMYOGET-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 414.47, ALogP 3.08, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: FDCGMHNDKFONHP-URAPOTCSSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 2402.83
Compound (SMILES): Nc1nc(CO[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)cc(-c2ccc(Cl)cc2)n1
InChIKey: PUWMLEPKSKBESX-OQEHDIDLSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of (3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-di-methoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside) fluorescent probe from human recombinant galectin-3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 558.87, ALogP 3.8, HBA 9, HBD 4, PSA 130.95, QED 0.34
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)cc3)c12
InChIKey: XUPMIRUCAJZIKE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 17560 nM (pChEMBL 4.75)
Descriptors: MW 443.48, ALogP 3.55, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1
InChIKey: BNEZBKZCEJRZKN-JWQCQUIFSA-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 (121 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 533.63, ALogP 4.96, HBA 6, HBD 2, PSA 117.95, QED 0.12
Compound (SMILES): O=C(Nc1cnn(-c2ccccc2)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: NJJCFZXPOYOFGZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 18220 nM (pChEMBL 4.739999771118164)
Descriptors: MW 418.48, ALogP 3.93, HBA 5, HBD 2, PSA 93.09, QED 0.5
Compound (SMILES): CCCCOc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: FEOHBJSOSGSWDK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 414.48, ALogP 2.99, HBA 6, HBD 1, PSA 73.46, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc3[nH]c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1
InChIKey: GVHNVNPBKISOIO-JOCQHMNTSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.43, ALogP 2.66, HBA 7, HBD 3, PSA 105.06, QED 0.65
Compound (SMILES): Cc1cc(C)n2nc(CC(=O)N3CC(C)n4c3nc3ccccc34)nc2n1
InChIKey: CHJKSRSGLBJMRH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 361.41, ALogP 2.24, HBA 7, HBD 0, PSA 81.21, QED 0.55
Compound (SMILES): CC(Oc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O)c1cnc(NCCO)nc1
InChIKey: WVQZGOAZKOKEDV-UWVJOHFNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 515.39, ALogP 4.21, HBA 9, HBD 3, PSA 117.46, QED 0.4
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4CCNCC4)nc23)c(C(N)=O)n1
InChIKey: LIUCOMBTIJNNMB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full-length IRAK4 in human THP1-XBlue cells assessed as decrease in NF-kappaB level preincubated for 1 hr followed by stimulation with LPS for 4 to 5 hrs measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.39, ALogP -0.78, HBA 9, HBD 3, PSA 135.47, QED 0.55
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CNCCc2nc3ccccc3[nH]2)n1
InChIKey: SKJBIUVQSDEXSB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 2072 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.41, ALogP 2.35, HBA 6, HBD 3, PSA 108.73, QED 0.4
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)CC2CC2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YIFOVNSRCOGRFA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 540.13, ALogP 6.25, HBA 5, HBD 3, PSA 84.22, QED 0.22
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CCCCC3)c(Cc3ccccc3)c1COC2
InChIKey: MMTWLQZHWOBGFG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.55, ALogP 5.19, HBA 5, HBD 0, PSA 39.94, QED 0.55
Compound (SMILES): O=C(N[C@H](CCN1CCCC1)c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: RHLKDYGYAZQPER-XMMPIXPASA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.51, ALogP 4.71, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): COc1ccc(CNc2nn(-c3ccccc3)c3ccc(C(F)(F)F)cc23)cc1
InChIKey: USWZSURFPCQNEH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 397.4, ALogP 5.67, HBA 4, HBD 1, PSA 39.08, QED 0.47
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(/N=N\c4ccc(F)cc4)c3F)cc12
InChIKey: HUJIOXAQADLZLB-RQZHXJHFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as substrate measured after 1 hr using light irradiated compound at 365 nm for 45 mins by Western blot analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 426.36, ALogP 5.05, HBA 6, HBD 2, PSA 104.62, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3c(=O)n3ccnc23)c1
InChIKey: SFSIKRRZGSHFGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type partial length human EGFR expressed in bacterial system by KINOMEscan assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 551.61, ALogP 3.06, HBA 11, HBD 2, PSA 121.92, QED 0.29
Compound (SMILES): Cc1ccc2oc(=O)c3c(O)cc(=O)oc3c2c1
InChIKey: UBVWHSRQCSXRHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 244.2, ALogP 1.91, HBA 5, HBD 1, PSA 80.65, QED 0.48
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: PBLFDOQHIVVMFK-OAZHBLANSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 612.52, ALogP 4.06, HBA 6, HBD 4, PSA 139.53, QED 0.27
Compound (SMILES): CCC(CC)O[C@@H]1C=C(S(C)(=O)=O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: BVDOGODDZQYDRE-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 318.44, ALogP 0.72, HBA 5, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1)C(N)=O
InChIKey: LXCDCUPZXBOFJW-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 448.53, ALogP 2.01, HBA 6, HBD 4, PSA 145.13, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(C)C(=O)C21
InChIKey: KOZKGCYTRIIXBI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presence of adrenaline incubated for 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 364.34, ALogP 2.42, HBA 6, HBD 0, PSA 85.27, QED 0.57
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)F)CC[C@]3(C)CC[C@]12C
InChIKey: COVSAPDFNJBGKH-JJWQIEBTSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 598 residues) expressed in Escherichia coli BL21(DE3) incubated for 30 secs by fluorescence quenching assay
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 452.61, ALogP 7.11, HBA 3, HBD 1, PSA 54.37, QED 0.43
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc12
InChIKey: QQYNYPKFWXGELG-IZZDOVSWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 395.44, ALogP 4.21, HBA 6, HBD 1, PSA 84.19, QED 0.35
Compound (SMILES): O=c1[nH]cc(S(=O)(=O)Nc2ccc(-c3cn(-c4cccc(Cl)c4)nn3)cc2)c(=O)[nH]1
InChIKey: MPKQQDVTHRCHHE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.86, ALogP 1.77, HBA 7, HBD 3, PSA 142.6, QED 0.43
Compound (SMILES): Cl.Cl.O=C(CN1CCCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1C(F)(F)F
InChIKey: FYPKNTWFVYQDSH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.5, ALogP 4.14, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccoc2c1
InChIKey: XSJLLYIIUUFHHQ-HBJKKLOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)C[C@H]1OCC1CCCCC1)OC
InChIKey: WBYCFPKMFURULR-NSRVOCPASA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of wild-type human P38alpha MAPK expressed in Escherichia coli Rosetta cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 680.9, ALogP 7.23, HBA 9, HBD 4, PSA 144.14, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: IGEFWMQQPGSAHY-DYVODDOESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 3780.25
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)Cc1ccc(O)c(O)c1
InChIKey: RHQUUSAPEMUYFD-AWEZNQCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 333.38, ALogP 1.68, HBA 6, HBD 4, PSA 91.18, QED 0.41
Compound (SMILES): N#CN1CC[C@@H](CC(=O)Nc2cc(-c3cccc(Cl)c3)no2)C1
InChIKey: DSBRXBQUNFFWBD-NSHDSACASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 330.77, ALogP 3.13, HBA 5, HBD 1, PSA 82.16, QED 0.87
Compound (SMILES): NCCCCN1CCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O
InChIKey: YFWGJHUYEFTBBE-YOGXEWEVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.73, ALogP 2.64, HBA 10, HBD 3, PSA 128.12, QED 0.37
Compound (SMILES): O=C1C(CO)OC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1
InChIKey: QGQRUYNHBMRUGE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 380.49, ALogP 2.49, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NS3(=O)=O)cc1
InChIKey: NNTXWCHTWJCUFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 332.34, ALogP 1.38, HBA 5, HBD 2, PSA 101.57, QED 0.88
Compound (SMILES): N#Cc1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIKey: BNVGYGOBIHDVET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 443.43, ALogP 3.17, HBA 6, HBD 2, PSA 100.94, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIKey: AHFOPBCHPBMFCI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified recombinant VEGFR2 kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 499.48, ALogP 5.76, HBA 6, HBD 3, PSA 109, QED 0.27
Compound (SMILES): CC1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccc(F)c(C(F)(F)F)c2)C1=O
InChIKey: VMZCYEIFPYFOHZ-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.33, ALogP 3.37, HBA 4, HBD 1, PSA 90.27, QED 0.47
Compound (SMILES): C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3ncncc3CC[C@@H]12
InChIKey: AZVFCRSFDDZELR-QKMWGZLOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins using isocitrate as substrate in presence of NADP by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.38, ALogP 2.99, HBA 4, HBD 0, PSA 66.64, QED 0.81
Compound (SMILES): O=C(O)C(Cl)Cl.O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: VNAPTWZEJOEXLW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using 2-biotin as substrate measured after 15 to 60 mins by HTRF assay
Measurement: IC50 = 659.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BPFSYHOHTMAOHJ-DRKGHLJJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 2799.45
Compound (SMILES): COc1ccc(C(C)(C)CNC(C)=O)cc1F
InChIKey: DGPOLNFOYTWSCK-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 239.29, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: RCXMJEPZKPQQDQ-YOFAIQDKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 2177.61
Compound (SMILES): COc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIKey: IOTVHEFPSAFHSY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 359.43, ALogP 3.32, HBA 5, HBD 1, PSA 58.97, QED 0.61
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(N2CCNCC2)cc1
InChIKey: HAOJKGPAYYRBDX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 1.518 nM (pChEMBL 8.819999694824219)
Descriptors: MW 391.43, ALogP 2.47, HBA 6, HBD 3, PSA 91.51, QED 0.63
Compound (SMILES): N#CN1C[C@H]2OCCN(c3cc(-c4ccccc4)ccn3)[C@H]2C1
InChIKey: KUIFFOHZPMMCOQ-DLBZAZTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.37, ALogP 2.12, HBA 5, HBD 0, PSA 52.39, QED 0.8
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: MHUOGHRAGQJDCS-PBHICJAKSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 518.97, ALogP 4.88, HBA 6, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): CCc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)n(C)n1
InChIKey: LIAGSFXTTLQZID-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 468.92, ALogP 3.72, HBA 8, HBD 2, PSA 97.86, QED 0.43
Compound (SMILES): CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: YOUVOKAIDVNCJA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.56, ALogP 5.18, HBA 5, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): N#Cc1cc(-c2ccc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)ccn1
InChIKey: YEHKUJCPSAWOMO-SJORKVTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 332.37, ALogP 1.39, HBA 7, HBD 0, PSA 89.07, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SRFCYVDUQVXOLY-PUYKOFOCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 4756 nM (pChEMBL 5.320000171661377)
Descriptors: MW 3235.91
Compound (SMILES): OC[C@]1(O)CC[C@H](c2ccc(O)cc2)CC1
InChIKey: NUQILUFCMKRSFR-AULYBMBSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 222.28, ALogP 1.77, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ccccn3)CC2)cc1Cl
InChIKey: TVMNNEFLTCQEFL-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 345.83, ALogP 3.6, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCCNC(=O)/C=C/c2ccc(OC)c(O)c2)cc1O
InChIKey: NIIZCODXILHBJD-MKICQXMISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 80200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.5, ALogP 2.85, HBA 6, HBD 4, PSA 117.12, QED 0.32
Compound (SMILES): Cc1nc(C[S+]([O-])C(c2ccccc2)c2ccccc2)cs1
InChIKey: IUGDTDVBMHNUPF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 327.47, ALogP 4.49, HBA 3, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WJZURRJVYGWLGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.56, ALogP 3.07, HBA 5, HBD 4, PSA 109.14, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: DWKGWDUOHUUPTN-LUPQDLFCSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 3876.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CCOC4)c3)n[nH]c2c1
InChIKey: YHFMRNMPLNTYGD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 531.54, ALogP 6.63, HBA 5, HBD 2, PSA 84.83, QED 0.27
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)S(=O)(=O)c1ccc(N)cc1
InChIKey: KTQPHBYMQVDHQJ-GEPBHKONSA-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 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 828.22, ALogP 9.23, HBA 6, HBD 3, PSA 129.8, QED 0.15
Compound (SMILES): CC(C)(O)c1ccc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n2c1
InChIKey: LOIOLKANEMTMSV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TRKA expressed in U2OS cells using Poly(Glu:Tyr) as substrate after 30 mins by scintillation counting assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 535.5, ALogP 6.1, HBA 6, HBD 2, PSA 92.41, QED 0.27
Compound (SMILES): [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: NWGUHGHHBKTXFX-ZOQUXTDFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.2, ALogP -1.19, HBA 9, HBD 5, PSA 237.14, QED 0.15
Compound (SMILES): [2H]C([2H])([2H])C1(NS(=O)(=O)c2ccc3c(c2)c(=O)n(Cc2cnn(C)c2)c(=O)n3Cc2ccn(C)n2)CC1
InChIKey: YIIIUBIPEMDTEA-FIBGUPNXSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 30 to 120 mins by Alexafluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.55, ALogP 0.56, HBA 10, HBD 1, PSA 125.81, QED 0.41
Compound (SMILES): CCC(C1CCOCC1)n1c(-c2cc(C)c(=O)n(C)c2)nc2ccccc21
InChIKey: YEBXPHVMHGJWDW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.48, ALogP 4.09, HBA 5, HBD 0, PSA 49.05, QED 0.7
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1cc(C#N)ccc1F
InChIKey: MULKIBHRPCRKGZ-JTQLQIEISA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.46, ALogP 4.41, HBA 6, HBD 2, PSA 94.88, QED 0.59
Compound (SMILES): COc1cc(Br)ccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: ZTLVFYQYNNAWIL-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 542.38, ALogP 5.91, HBA 5, HBD 1, PSA 74.59, QED 0.42
Compound (SMILES): CC(C)C(=O)c1c(Nc2ccc(F)cc2F)[nH]c2c(Cl)cc(Cl)c(Cl)c2c1=O
InChIKey: OVEYQAHCCJPIHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by binding assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 445.68, ALogP 6.35, HBA 3, HBD 2, PSA 61.96, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc3c(c2)c2ccccc2n3CC(=O)N(C)Cc2cccc(OC)c2)cc1
InChIKey: UOXYKDMPPYPHSW-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 464.57, ALogP 6.14, HBA 4, HBD 0, PSA 43.7, QED 0.29
Compound (SMILES): CC(C)N1C(=O)N/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: XOFSNWGPOPTYBO-ZROIWOOFSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 368.42, ALogP 3.61, HBA 5, HBD 2, PSA 91.23, QED 0.54
Compound (SMILES): C[C@@]12CCCCC1=C(O)C(=O)c1cc3c(cc12)C(=O)C1=C(C3=O)S(=O)(=O)CCN1
InChIKey: UYQMSNSABYCZIX-OAQYLSRUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.45, ALogP 2.14, HBA 7, HBD 2, PSA 117.61, QED 0.67
Compound (SMILES): Br.CN1CCOC(OCCCO)(c2ccc(-c3ccccc3)cc2)C1
InChIKey: ZIVWQKPJXIXKSI-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.42, ALogP 2.87, HBA 4, HBD 1, PSA 41.93, QED 0.83
Compound (SMILES): COc1cc(N2CCNCC2)ccc1Nc1cc(N2CCC[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: JQWJRFOFKDLCQB-JOCHJYFZSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 (catalytic domain 1883 - 2347 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 584.64, ALogP 4.67, HBA 8, HBD 3, PSA 90.99, QED 0.33
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCCc2ccc(-c3ccccc3)cc2)=C1O
InChIKey: JFMPMCPHPGDCGL-ZVBLBKCWSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q5TKS0
Assay: Binding affinity to Staphylococcus aureus FabF C165Q mutant expressed in Escherichia coli BL21 (DE3) PlysS cells by intrinsic tryptophan fluorescence quenching-based fluorimetric method
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 446.61, ALogP 7, HBA 4, HBD 1, PSA 54.37, QED 0.24
Compound (SMILES): Cc1ccc(CN2CCCc3[nH]c4ccccc4c3C2)cc1.Cl
InChIKey: ZTPVWFRIMZUJCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 290.41, ALogP 4.42, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): O=c1cc(N2CCN(Cc3cccc4ccccc34)CC2)[nH]c(=O)[nH]1
InChIKey: WKALFVUNIUNKBJ-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 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 336.39, ALogP 1.54, HBA 4, HBD 2, PSA 72.2, QED 0.76
Compound (SMILES): COCc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIKey: ZEGLZVITHYSRPB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 447.45, ALogP 2.52, HBA 6, HBD 5, PSA 163.19, QED 0.29
Compound (SMILES): COc1nc2ccc(C(O)(c3cnc(C)n3C)C3CN(C(C)=O)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: FJZJAZBCXLUXBG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 580.05, ALogP 4.43, HBA 7, HBD 1, PSA 83.72, QED 0.47
Compound (SMILES): Cc1noc2c(F)cc(Nc3n[nH]c4cccnc34)cc12
InChIKey: ZYDFCUFZQFYWKO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 283.27, ALogP 3.29, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): CC(C)CC(NC(=O)c1cccc(-c2ccncc2)c1)C(=O)N(C)N(C)C#N
InChIKey: CBSKIJPTSBDIFC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-Phe-Arg-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.46, ALogP 2.68, HBA 5, HBD 1, PSA 89.33, QED 0.45
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(C)n2)cc1
InChIKey: FXUCYNCASWOQAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 21140 nM (pChEMBL 4.670000076293945)
Descriptors: MW 354.41, ALogP 4.14, HBA 4, HBD 0, PSA 44.24, QED 0.62
Compound (SMILES): Cc1cc(OC2COC2)cc(C(=O)Nc2ccccn2)n1
InChIKey: NTURIZRJBSAFGY-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 285.3, ALogP 1.81, HBA 5, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](CC(=O)O)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](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: VDMANFMTJFFHCR-JLPIFEFTSA-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 5.5229997634887695)
Descriptors: MW 1522.66