lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: DTQREGARKGWAGL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 314.73, ALogP 3.52, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): CSc1nc2ccccc2n1Cc1nnc2n1N=C(c1ccc(C)cc1)CS2
InChIKey: RARKOFUHMJCVPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.54, ALogP 4.06, HBA 8, HBD 0, PSA 60.89, QED 0.48
Compound (SMILES): c1ccc(C(OCc2ccncc2)c2ncc(-c3ccc4ccccc4c3)[nH]2)cc1
InChIKey: LDMPPMPENMPQBK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.47, ALogP 5.93, HBA 3, HBD 1, PSA 50.8, QED 0.39
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(C)=O)C2
InChIKey: VEBYKOHUNKYAFN-BGBRNYFRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.47, ALogP 3.47, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N(C(N)=O)c2ccccc2)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: TYOGCTPXYBIGHG-AJQTZOPKSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 857.65, ALogP 3.95, HBA 8, HBD 5, PSA 190.46, QED 0.16
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccc(F)cc3C)cc2c1
InChIKey: OAURIASGLTZWRR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.45, ALogP 3.62, HBA 3, HBD 3, PSA 85.43, QED 0.61
Compound (SMILES): Cl.Clc1ccc(OC[C@H]2C[C@@H]3C[C@@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-NDYRHZEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OC)n1
InChIKey: NLLLHDSWFRPABH-GRKNLSHJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 628.54, ALogP 5.93, HBA 8, HBD 1, PSA 86.17, QED 0.21
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YVVFRNAKGDTZMK-YCBFMBTMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 569.63, ALogP 5.64, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): COc1ccc(CCC(=O)C(=O)NCCc2ccccc2)cc1
InChIKey: URUCSUZSWBFURE-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 311.38, ALogP 2.56, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3Cl)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: MQDGYLCXXRRDCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIPS, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.89, ALogP 5.24, HBA 7, HBD 2, PSA 111.19, QED 0.35
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1
InChIKey: MBCIASJGMFPSJG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.5, ALogP 3.68, HBA 5, HBD 1, PSA 70.47, QED 0.66
Compound (SMILES): Nc1cccc(-c2ccc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2)c1
InChIKey: QEKLVRIPLXGKCZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 366.38, ALogP 3.29, HBA 6, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N(C)CCCN(C)C)nc(N(C)CCC#N)c2c1
InChIKey: GCTXSVYRFZZDLK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.57, ALogP 4.34, HBA 6, HBD 0, PSA 59.29, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc3nsc(N4C[C@@H](C)O[C@@H](C)C4)c3n2)c1
InChIKey: VPLYRTKBDNTNMY-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 355.46, ALogP 3.98, HBA 6, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): CC(C)c1ccc(/C=C2\CCc3c2nc2ccccc2c3NCCCN(C)C)cc1
InChIKey: ZXUVXNWSKRNMMN-RELWKKBWSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.58, ALogP 6.21, HBA 3, HBD 1, PSA 28.16, QED 0.48
Compound (SMILES): COC(=O)c1ccc(COc2ccc(CN3C(=O)CC[C@H]3Cn3ccnc3)cc2)cc1
InChIKey: ISMBEWPNICOVMZ-NRFANRHFSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.48, ALogP 3.44, HBA 6, HBD 0, PSA 73.66, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RRTQSEOTMDLATK-PZBSVLGOSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 791.96, ALogP -1.02, HBA 9, HBD 14, PSA 345.33, QED 0.03
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1O
InChIKey: OSTPOLFOTZATSQ-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.22, ALogP 4.08, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: RFYOAXHVILGALV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 525.05, ALogP 6.52, HBA 5, HBD 1, PSA 65.72, QED 0.27
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)C[C@H](C)O1
InChIKey: SBWADSMGGCCSJS-CALCHBBNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 435.53, ALogP 4.09, HBA 6, HBD 1, PSA 81.51, QED 0.67
Compound (SMILES): NC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(O)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: HZNASZKZGGDBHO-WAOWUJCRSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5539 nM (pChEMBL 5.260000228881836)
Descriptors: MW 461.52, ALogP 2.41, HBA 5, HBD 2, PSA 121.01, QED 0.68
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21
InChIKey: ZUVLFSKTCKQEJO-IPPBACCNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 515.64, ALogP 5.26, HBA 8, HBD 1, PSA 80.98, QED 0.27
Compound (SMILES): NCCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PYPWLANABTZHBT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 139.2, ALogP 0.69, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): Cc1c2c(N)c(C(=O)NC3CN(c4ccc(C(F)(F)F)nc4)C3)ccc2nn1C
InChIKey: CVPQCRNRGPQWPR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 404.4, ALogP 2.5, HBA 6, HBD 2, PSA 89.07, QED 0.66
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C2CC2)cc1
InChIKey: BXIUCNAFVDGKMK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 116.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 562.45, ALogP 8.4, HBA 6, HBD 1, PSA 90.38, QED 0.2
Compound (SMILES): CCSc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(SCC)n1
InChIKey: KJPZDCRDRIFTJI-LXANVCGNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.82, ALogP 6.85, HBA 9, HBD 1, PSA 91.5, QED 0.16
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)c2ccccc12
InChIKey: KKXGMVCEKFGZSF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 522.56, ALogP 1.7, HBA 10, HBD 1, PSA 139.91, QED 0.24
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIKey: DGKNQNVQRNNGQR-PCLHXPAESA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1044.26
Compound (SMILES): NC(=O)c1ccccc1CNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1
InChIKey: ZMYOXGVUSDSOIG-KRWDZBQOSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.46, ALogP 2.16, HBA 5, HBD 3, PSA 127.32, QED 0.63
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1162.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: SPUFYOROJSMFDP-GAHTYAKNSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41- induced cell-cell fusion between viral envelope expressed in human HL2/3 cells to CD4/CCR5 receptor expressed TZM-bl cells after 6 hrs by luciferase assay
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 6999.17
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1
InChIKey: GOKOILBJPWVKQU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.31, ALogP 3.46, HBA 5, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): COc1ccccc1-c1ccc(/C=N/N2CC(=O)N(CCC3CCN(Cc4ccccc4)CC3)C2=O)o1
InChIKey: VYDKUJXIGUGTLY-NDZAJKAJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 500.6, ALogP 4.86, HBA 6, HBD 0, PSA 78.59, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc(Cl)c2)nn1
InChIKey: CJTWCAMRJRFHPC-SOFGYWHQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 385.81, ALogP 3.61, HBA 6, HBD 1, PSA 86.47, QED 0.63
Compound (SMILES): CC(=O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUFVXOVMYMHJAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 404.53, ALogP 3.99, HBA 4, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCCO)C4)C3)cnc12
InChIKey: WWIXWZQQYOSWLF-MSOLQXFVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 503.48, ALogP 4.58, HBA 7, HBD 1, PSA 70.31, QED 0.51
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2c1=O
InChIKey: UNTXHOZGWGWMBB-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 525.56, ALogP 2.79, HBA 8, HBD 2, PSA 132.28, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)cc(O)cc1O
InChIKey: JWDIUXFSIWOGDP-VZRGJMDUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.5, ALogP 6.37, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4OC)nn3c2)cc1)c1ccc(F)cc1
InChIKey: YKGQOEAUKIHYAX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 573.65, ALogP 5.82, HBA 8, HBD 2, PSA 114.69, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: JVMQLNXAPHLKDV-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 249.29, ALogP 2.13, HBA 3, HBD 1, PSA 69.39, QED 0.91
Compound (SMILES): O=C(NCCCCCCCCNC(=O)NCCC12CC3CC(CC(C3)C1)C2)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: UNIVPCGDSBGVAP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using cyano(2methoxy naphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl)methylcarbonate as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by fluorescence based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 554.86, ALogP 7.14, HBA 2, HBD 4, PSA 82.26, QED 0.16
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccccc1
InChIKey: YTGYQXLWRPOERZ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 387.48, ALogP 5.78, HBA 2, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CC(C)Nc1cc(Nc2ccn3nccc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: NJFZVTRBFOQANG-GOSISDBHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.49, ALogP 3.13, HBA 7, HBD 4, PSA 103.58, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(F)cc(F)c2)cc1
InChIKey: UEXWIBARLKFZRO-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 284.29, ALogP 2.36, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2cccnc2n(C)c1=O
InChIKey: QPWBCOAIDJEJNY-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 682.66, ALogP 6.8, HBA 7, HBD 0, PSA 93.97, QED 0.18
Compound (SMILES): COc1ccc(OCC2c3cccn3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: ICTAFEYOSOHQHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.43, ALogP 4.68, HBA 4, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(Cc2ccccc2)nn1
InChIKey: ZUIWTHQMIOPQEQ-YARKDQTMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 29408.2 nM (pChEMBL 4.53000020980835)
Descriptors: MW 519.73, ALogP 6.58, HBA 6, HBD 0, PSA 66.24, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
InChIKey: FGNFHNSQLHLNGM-ZVDJGGDGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 end residues) at 25 degree C by microscale thermophoresis assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 2325.61
Compound (SMILES): O=C(OCc1ccccc1)N1CCN(CCSc2nc3ccccc3c(=O)[nH]2)CC1
InChIKey: XMNISQQDQQVTBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human C-terminal His-tagged PARP1 expressed in baculovirus infected Sf9 cells using chicken core histone as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 424.53, ALogP 2.97, HBA 6, HBD 1, PSA 78.53, QED 0.48
Compound (SMILES): CCc1c(-c2ccc(N3CCNCC3)cc2)cncc1-c1cc(OC)c(OC)c(OC)c1
InChIKey: KRIRFYZUIOAJKT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 433.55, ALogP 4.41, HBA 6, HBD 1, PSA 55.85, QED 0.6
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1cc2cccc(O)c2oc1=N
InChIKey: ITUYJTBJDXCMSE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.36, ALogP 3.99, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): Cc1cnc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)NO)CC2CCCC2)s1
InChIKey: XXBYGJNTFQBJMS-CABCVRRESA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 8.94 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.52, ALogP 2.47, HBA 6, HBD 3, PSA 111.63, QED 0.47
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1ccn(-c2ccc(F)cc2)n1
InChIKey: ULVBVRHTPUIWJF-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.4, ALogP 3.83, HBA 6, HBD 1, PSA 86.94, QED 0.46
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4F)cccn23)cn1.Cl
InChIKey: TUTOENZZAQEZMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.45, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Nc1nc2[nH]c(CCCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: XHCLXLDADAMXOZ-INIZCTEOSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 484.47, ALogP 0.48, HBA 7, HBD 6, PSA 211.57, QED 0.2
Compound (SMILES): C[C@]1(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)CC[C@H](C(=O)O)CC1
InChIKey: IQMRENBCQAZPJJ-IOHSOSRPSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Agonist activity at Gal4-fused RORalpha (unknown origin)
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 691.72, ALogP 7.06, HBA 5, HBD 1, PSA 100.98, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O)C(N)=O
InChIKey: TVXJRMOMLFXUFJ-MNVIUDHYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4a protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 538.69, ALogP 1.78, HBA 6, HBD 6, PSA 187.92, QED 0.18
Compound (SMILES): Cn1c(-c2nc(C3CCC3)cn2CCCc2ccc(OCC3CCNC3)cc2)cc2sccc21
InChIKey: PMPSDGZPBKRPID-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 474.67, ALogP 5.99, HBA 6, HBD 1, PSA 44.01, QED 0.32
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: NKXKKEVFDGFYIA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 676.93, ALogP 6.74, HBA 7, HBD 2, PSA 77.79, QED 0.05
Compound (SMILES): CS(=O)(=O)Nc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3ccc(Cl)cc3n2Cc2ccnc(N)c2)c1
InChIKey: JMGANSJPVOEXRZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 627.1, ALogP 3.17, HBA 9, HBD 4, PSA 186.11, QED 0.2
Compound (SMILES): c1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1
InChIKey: XKVKEBRJQBYODL-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 303.41, ALogP 4.07, HBA 3, HBD 2, PSA 36.95, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIKey: CTCWRWPQHBJTGS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 540.7, ALogP 5.15, HBA 10, HBD 1, PSA 110.2, QED 0.32
Compound (SMILES): Cc1cc(C)n(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(=O)c1C#N
InChIKey: MXDUQAFIOUTPSC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by fluorometric assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 381.42, ALogP 1.92, HBA 7, HBD 1, PSA 117.74, QED 0.74
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: LWBXSTRPHHBOPE-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) by HTRF assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 446.44, ALogP 3.3, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1
InChIKey: XYPYULMUTWWOKW-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 537.54, ALogP 4.79, HBA 6, HBD 1, PSA 80.76, QED 0.37
Compound (SMILES): CCc1cnc(Nc2ccc(C(N)=O)cc2)nc1N(C)C1CCCCC1
InChIKey: WQJZGUODVAPUKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.47, ALogP 3.65, HBA 5, HBD 2, PSA 84.14, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(-c2ccc(C(=O)Nc3ccc(F)cc3)[nH]2)cc1
InChIKey: PBJQLWAEYJJWKW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 28320 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.42, ALogP 5.46, HBA 2, HBD 3, PSA 73.99, QED 0.4
Compound (SMILES): CO[C@@]1(CO)OCCC1=O
InChIKey: ATNUKGNUKYQDJJ-LURJTMIESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 146.14, ALogP -0.69, HBA 4, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): CCc1cccc(C)c1NC(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: BQEZKZWQQNTWBH-YPAAYVHUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 406.57, ALogP 4.82, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): COc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: XLYAECHAMMZORE-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 491.59, ALogP 5.68, HBA 5, HBD 0, PSA 54.37, QED 0.36
Compound (SMILES): O=C(c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccc3ccccc3c2)cc1)N1CCOCC1
InChIKey: CFNKMWQCTYJJGW-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 479.56, ALogP 5.81, HBA 4, HBD 0, PSA 45.14, QED 0.37
Compound (SMILES): CC1CCN(C/C=C/C(=O)N2CCCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1
InChIKey: VKGUMIZUVXSFTB-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 616.14, ALogP 7.15, HBA 7, HBD 1, PSA 79.82, QED 0.21
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)(C)C
InChIKey: HTZITBVCAYMVDL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.36, ALogP 3.86, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: ZTHXXPRDWPPMMG-CDZRAOLRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 611.74, ALogP 3.33, HBA 8, HBD 4, PSA 144.45, QED 0.25
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)CCC3)n(-c2ccc(Cl)cc2)n1
InChIKey: BPFVWDGGSHDZPZ-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 TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.97, ALogP 5.17, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(=O)c4ccc(=O)oc4)nn3c2)cc(C)c1O
InChIKey: AKXODMJVTWITBI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 376.37, ALogP 2.92, HBA 7, HBD 2, PSA 109.73, QED 0.57
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c(O)cc(O)cc32)cc1
InChIKey: WPDXGRAJEYQZGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.28, ALogP 2.55, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): CCc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: ZBBCESXGHXDBBW-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 21860 nM (pChEMBL 4.659999847412109)
Descriptors: MW 489.62, ALogP 6.23, HBA 4, HBD 0, PSA 45.14, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: XPDKZSVGFGAREV-DJKKODMXSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 332.19, ALogP 4.24, HBA 2, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccc(C#N)c1
InChIKey: XPQDNIYYHPOBPO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 405.48, ALogP 3.58, HBA 5, HBD 2, PSA 118.14, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2NCCN2CCOCC2)c(OC)c1
InChIKey: JVMPPERHOFIKLN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of alpha1B adrenergic receptor (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.46, ALogP 2.76, HBA 7, HBD 1, PSA 60.26, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccc(F)cc2)nn1
InChIKey: RIIUDBZAFOJISA-YCRREMRBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 369.35, ALogP 3.09, HBA 6, HBD 1, PSA 86.47, QED 0.64
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1cccc(Cl)c1
InChIKey: MJMUELXVFSQRCM-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.83, ALogP 3.59, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CC(C)Oc1cc(N2C3CCC2COC3)nc2c(-c3ccn[nH]3)nccc12
InChIKey: KKCIOUFICKPTLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 365.44, ALogP 3.17, HBA 6, HBD 1, PSA 76.16, QED 0.77
Compound (SMILES): CC1(C)OB(c2ccc(COc3ccc(CNC(=O)[C@H]4CCC(=O)N4Cc4ccccc4)cc3)cc2)OC1(C)C
InChIKey: FOSFJBPUGKWVQW-MUUNZHRXSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 540.47
Compound (SMILES): CN(C(=O)c1cccc(Cl)c1)[C@@H]1CCO[C@H](c2nnc(-c3cnc4ccccn34)[nH]2)C1
InChIKey: GKWCMWXKLMXDQX-AEFFLSMTSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 436.9, ALogP 3.77, HBA 6, HBD 1, PSA 88.41, QED 0.53
Compound (SMILES): Nc1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1
InChIKey: MSRIVTNRWJMTIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.53, ALogP 2.64, HBA 9, HBD 2, PSA 96.84, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SFMIJPZTJKOIHV-KFHIYERNSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 564.5, ALogP 1.98, HBA 12, HBD 6, PSA 196.35, QED 0.15
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(CCCC(=O)O)cc1
InChIKey: PVBIBNKLOIRAOX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.35, ALogP 6.76, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): CCNC(=O)c1cccn(Cc2ccccc2)c1=O
InChIKey: FENVJCAXNMWMHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.3, ALogP 1.65, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): CN1[C@@H]2C[C@H](OC(=O)Nc3ccc(F)cc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: JXUDJJIKYUMXJI-DHEZPFDPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 368.41, ALogP 3.65, HBA 4, HBD 1, PSA 54.1, QED 0.84
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: OTQDNDSRKHPIFJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 434.34, ALogP 5.95, HBA 2, HBD 2, PSA 57.78, QED 0.39
Compound (SMILES): CC1(C)OCC(CN2CCN(Cc3ccccc3)CC2)O1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: FTOXCHFKMWJIAD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human Sigma 2 receptor by radioligand displacement assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 290.41, ALogP 1.96, HBA 4, HBD 0, PSA 24.94, QED 0.85