lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cnn(C)c1
InChIKey: YJBMCXBXEGKLQY-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 417.47, ALogP 2.41, HBA 8, HBD 2, PSA 112.88, QED 0.52
Compound (SMILES): O=C(O)c1ccc2cc(CCCC3CCCC3)ccc2c1
InChIKey: UUVNRWAVRNNGGQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 282.38, ALogP 5.05, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1Cl
InChIKey: KLBHHUODQVCBKX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 352.23, ALogP 3.02, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3c(F)cc(N4CCNCC4)cc3F)sc2n1
InChIKey: YJHKXWFZUOKRLM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.51, ALogP 2.85, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCCC(O)CC3)cc2O1
InChIKey: FDXWVIZPMOIZMW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 421.5, ALogP 3.05, HBA 7, HBD 2, PSA 91.99, QED 0.68
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2c(nc(-c3cccc4[nH]ncc34)nc2N2CCOCC2)C1
InChIKey: RGEGQSNDVNAPBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 616.66, ALogP 4.02, HBA 8, HBD 2, PSA 132.99, QED 0.3
Compound (SMILES): C=CC(=O)Nc1nc(-c2ccccc2O)cs1
InChIKey: MWODTHSUSGJTJI-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 246.29, ALogP 2.64, HBA 4, HBD 2, PSA 62.22, QED 0.82
Compound (SMILES): CC(C)CCC(C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: AXDZULJTTMUVHU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 270.37, ALogP 5.08, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2B(O)O)cc1
InChIKey: XMOQCYFKLKTWRB-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 276.1
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(N(CCO)c3cccc(C(C)=O)c3)n2)s1
InChIKey: ZAAVGWLFVJKADF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.53, ALogP 3.87, HBA 8, HBD 2, PSA 95.42, QED 0.57
Compound (SMILES): Nc1nc(-c2ccccn2)nc(Cl)c1Cc1ccccc1
InChIKey: NBOOWBXANCAZMM-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.76, ALogP 3.37, HBA 4, HBD 1, PSA 64.69, QED 0.75
Compound (SMILES): Oc1ccc(CN2CCC(CNCc3ccccc3)CC2)cc1
InChIKey: DIJFWKULIZOLEH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 310.44, ALogP 3.39, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2C(=O)CNC2=O)ccc1Cl
InChIKey: JGEFKJGJRUELJY-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.81, ALogP 0.08, HBA 5, HBD 2, PSA 115.89, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(C)=O)[C@@H](C)O)C(N)=O)C(N)=O)[C@@H](C)O
InChIKey: OKPXCGDQFKLDIZ-AQXNTJNGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 3303.73
Compound (SMILES): CC(C)Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O
InChIKey: BXQZWOCBKMYYTD-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 369.49, ALogP 4.08, HBA 4, HBD 2, PSA 63.13, QED 0.69
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)NC)c(C)c1
InChIKey: RBGXCIRQNQWJEX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 383.53, ALogP 5.02, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2)c2ccccn2)c(Nc2ncccn2)c1
InChIKey: JZZKDASEJHKEGM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of 0.5 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for 30 mins followed by substrate and cofactor addition and measured after 90 mins by scintillation proximity assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 465.97, ALogP 4.87, HBA 7, HBD 2, PSA 96.87, QED 0.4
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CSC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: MUWITFJBIJTDGK-VKDVJWJTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR stably expressed in CHOK1 cells by NFAT-luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1097.79
Compound (SMILES): COc1cc(NC(=O)N2CCSc3ncccc32)cc(OC)c1
InChIKey: PFRCQOUQLUYOSS-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 331.4, ALogP 3.24, HBA 5, HBD 1, PSA 63.69, QED 0.94
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4sc(C5CCNCC5)nc4-c4ccc(F)cc4)n3)cc2)CC1
InChIKey: VGHIIWVNJHJIHO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 529.69, ALogP 5.37, HBA 8, HBD 2, PSA 69.21, QED 0.35
Compound (SMILES): CCCCOc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIKey: UNECVVQJHJLZMB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 39.64 nM (pChEMBL 7.400000095367432)
Descriptors: MW 553.61, ALogP 6.01, HBA 7, HBD 2, PSA 115.85, QED 0.22
Compound (SMILES): CCN(CC)C1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1
InChIKey: CILYIMYAEJASRN-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 331.42, ALogP 1.93, HBA 5, HBD 0, PSA 58.69, QED 0.84
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)c(Cl)c1.Cl
InChIKey: BIECCUKODUFHPG-JIBDQCPFSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.87, ALogP 1.57, HBA 7, HBD 1, PSA 103.34, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnn3ccc(NCc4ccncc4)nc23)cc1
InChIKey: BCXCBOQNBAFSMW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.46, ALogP 2.77, HBA 7, HBD 2, PSA 101.28, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CCC3OCCCC3C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: GTKGNRUSIPYYQV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.48, ALogP 2.12, HBA 7, HBD 1, PSA 93.11, QED 0.71
Compound (SMILES): CCCNNC(=O)c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: GYBOIXLUOLUHBI-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 19.94 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.49, ALogP 3.45, HBA 3, HBD 4, PSA 68.95, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: WYAHTPDPNSNPNY-VRWJBVLXSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1801.05
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(O)cc2)ccc1O
InChIKey: QSNZCPGIRHKODZ-YCRREMRBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 285.3, ALogP 2.76, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc(C#N)c4)cc3)CC2)cc1
InChIKey: KFKLUYHZCSGRBR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 542.62, ALogP 4.68, HBA 8, HBD 0, PSA 114.52, QED 0.31
Compound (SMILES): COc1ccc(-c2c(Nc3ncnc(N)n3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: SPHZIAIYFCSDCT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.57, ALogP 4.83, HBA 9, HBD 3, PSA 136.11, QED 0.3
Compound (SMILES): Cc1cc(N(CC2CC2)c2nccc3occc23)ccc1-c1c(C)ncc2nccn12
InChIKey: ATQJKKRXGWCEQJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 409.49, ALogP 5.7, HBA 6, HBD 0, PSA 59.46, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Nc3ccc([N+](=O)[O-])c4ncnc(O)c34)cc2)c1
InChIKey: JMVATVRLJUITOM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate measured after 10 mins
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.42, ALogP 4.94, HBA 7, HBD 4, PSA 142.31, QED 0.26
Compound (SMILES): CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(N)cc21
InChIKey: BPMDAHYOUSXTJA-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 462.54, ALogP 5.75, HBA 4, HBD 1, PSA 47.72, QED 0.45
Compound (SMILES): COc1cccc(CCN2CCN(CCc3cccc(OC)c3)CC2)c1.Cl.Cl
InChIKey: AOVNQVNADDERGV-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal homogenate assessed as reduction in [3H]DA uptake after 8 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.49, ALogP 3.11, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): CCCC(C(=O)OC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: LYJSNYZXXHHIOJ-ADRQNKRLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 505.04, ALogP 4.75, HBA 6, HBD 1, PSA 94.47, QED 0.45
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cn1)NCc1cccc(F)c1
InChIKey: MOHPGQJPGFGHQI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-SRC expressed in mouse NIH/3T3 cells assessed as inhibition of cell growth in presence of 1.5% FCS by BrdU incorporation assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 320.37, ALogP 3.75, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC2=NC(=O)/C(=C\c3cccc4ccccc34)S2)cc1
InChIKey: TTZIDCXRLGENNL-LDADJPATSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 425.49, ALogP 3.5, HBA 6, HBD 2, PSA 110.85, QED 0.62
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CCNCC3)ccc21
InChIKey: QUQYSWVPUBLGDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 342.46, ALogP 2.91, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4cc(F)ccc42)CS(=O)(=O)CC3)cc1
InChIKey: UFLTXBAQOUWVFZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic HDAC substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 388.42, ALogP 2.42, HBA 5, HBD 2, PSA 88.4, QED 0.53
Compound (SMILES): O=C1Nc2ccccc2N/C1=C\C(=O)c1cccc2ccccc12
InChIKey: ZMFVICCTJZQVDM-PDGQHHTCSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 314.34, ALogP 3.97, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: QYMHOBFCXOYCNQ-CVRTYPKSSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4672.24
Compound (SMILES): CC(=O)OCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIKey: ZCLHBTSGZMODGY-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 499.55, ALogP 2.42, HBA 9, HBD 1, PSA 133.66, QED 0.35
Compound (SMILES): O[C@@H]1CCC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIKey: JZFRUJKBCCFSEU-BPLDGKMQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by NFK green reagent based assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 240.31, ALogP 2.61, HBA 3, HBD 1, PSA 38.05, QED 0.83
Compound (SMILES): COc1ccc(OC)c(C[C@@H]2NC(=O)[C@@H]3Cc4c(OC)ccc(OC)c4[C@@H](/C=C/c4ccccc4)N3C2=O)c1
InChIKey: JNCCGBSRXJQRIM-XYHFBQCISA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 528.61, ALogP 3.97, HBA 6, HBD 1, PSA 86.33, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccnc1)NCc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: DNBOBCWECABFNV-JLHYYAGUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM and PRPP as substrates incubated for 90 mins in presence of NMNAT by fluorometric method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 357.41, ALogP 3.66, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): Cc1nn(C)cc1-c1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1
InChIKey: AKTNJKMDAFAUEL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 494.69, ALogP 4.71, HBA 8, HBD 3, PSA 83.87, QED 0.35
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12
InChIKey: ZBQJHZWQJDQOIW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.37, ALogP 2.7, HBA 4, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: AGSIQECJWFDEAR-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: XBNXDQABMBBEJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 422.51, ALogP 3.05, HBA 5, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(C(=O)O)c2)o1
InChIKey: VFQLAARGYVURHL-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 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 463.46, ALogP 2.63, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): Cc1cc(N2CCCCC2)n2nc(N)nc2c1
InChIKey: HAANDGKOJWWMLF-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 231.3, ALogP 1.61, HBA 5, HBD 1, PSA 59.45, QED 0.81
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccccc4S(C)(=O)=O)ccc3s1)CCNC2
InChIKey: LEDCCOFEQLALBE-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.76, ALogP 4.31, HBA 9, HBD 3, PSA 109.42, QED 0.24
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccnc(Cl)c5)C4)cc3n2)cc1Cl
InChIKey: DJVHQDFXENHCJC-KRWDZBQOSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 498.41, ALogP 5.09, HBA 7, HBD 1, PSA 63.92, QED 0.36
Compound (SMILES): C[C@@H]1OCC2(CCN(c3ncc(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N
InChIKey: NNUUVQNSRWHSDO-SWLSCSKDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phosphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-binding surface (Corning, Cat#3575) using a final reaction volume of 25 μL and the following assay buffer conditions: 60 mM HEPES, pH 7.2, 75 mM NaCl, 75 mM KCl, 1 mM EDTA, 0.05% P-20, 5 mM DTT.The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) (SEQ ID NO:1). After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat# D6567) was added to the reaction and incubated at 25° C. for 30 minutes. The reaction was then carefully diluted by the addition of 5 μL of a 160 μM solution of bpV(Phen) (Enzo Life Sciences cat# ALX-270-204). The fluorescence signal was monitored using a microplate reader (Envision, Perki-Elmer) using excitation and emission wavelengths of 340 nm and 450 nm, respectively. The inhibitor dose response curves were analyzed using normalized IC50 regression curve fitting with control based normalization.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.51, ALogP 2.68, HBA 8, HBD 1, PSA 86.27, QED 0.76
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3Cl)cc(C(F)(F)F)c2)CC1
InChIKey: XRPCAAGDYPEUIE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 226.55 nM (pChEMBL 6.639999866485596)
Descriptors: MW 552.99, ALogP 4.8, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): C[C@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CC[C@@H](F)C4)ccc23)C1
InChIKey: TYVVUDSQBIAFBI-KIMHZCHSSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 419.93, ALogP 4.11, HBA 4, HBD 2, PSA 65.46, QED 0.78
Compound (SMILES): Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1
InChIKey: FWDIQJHPKWCPAX-RUDMXATFSA-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 426.92, ALogP 4.73, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(C4=CCN(CCN5CCOCC5)CC4)cc3n2)cc1Cl
InChIKey: SOZAFGIUONNKJN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.01, ALogP 4.09, HBA 7, HBD 0, PSA 51.47, QED 0.51
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC3CCCC3)C2)C(=O)O)c(C)c1
InChIKey: MHVNXFCJVCIDMA-NXCFDTQHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 629.78, ALogP 2.53, HBA 8, HBD 4, PSA 167.03, QED 0.25
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(-c3noc(-c4cccc(F)c4)n3)cc2)c1
InChIKey: CQUJBMQDFGBVJV-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.39, ALogP 4.24, HBA 6, HBD 2, PSA 97.48, QED 0.37
Compound (SMILES): N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)CCl
InChIKey: JMZKNBTXBGLHEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 104.17 nM (pChEMBL 6.980000019073486)
Descriptors: MW 339.76, ALogP 0.57, HBA 6, HBD 2, PSA 130.87, QED 0.79
Compound (SMILES): Oc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AZMKNSQZSVBTKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.55, ALogP 5.66, HBA 4, HBD 2, PSA 54.38, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)C(C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QUDUQTUDEHQDST-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.4, ALogP 1.23, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): Cl.O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccc(Cl)cc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIKey: HCSFXOFJDHJHFQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 523.01, ALogP 4.68, HBA 6, HBD 2, PSA 112.49, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(-n3ccnc3)cc2)cc1
InChIKey: RCOKSZOVFQRUAW-YBFXNURJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 341.4, ALogP 1.97, HBA 6, HBD 2, PSA 102.37, QED 0.55
Compound (SMILES): CC(C)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: UZGJTFXSPGRCLZ-QFKAHRFRSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1061.73
Compound (SMILES): NCc1[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)cc1
InChIKey: DIKBQXHLNDZWRU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 412.49, ALogP 4.48, HBA 5, HBD 3, PSA 96.41, QED 0.46
Compound (SMILES): CO[C@H](C)[C@H](N)c1nc2cc(-c3ccc(C#N)nc3)ccc2[nH]1
InChIKey: YNOZYTYZWAEGIB-HWPZZCPQSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 307.36, ALogP 2.53, HBA 5, HBD 2, PSA 100.61, QED 0.77
Compound (SMILES): N#Cc1cccc(OCCCC(=O)Nc2ncc(Cl)s2)c1
InChIKey: WGAOZIPKIWBDEM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.79, ALogP 3.47, HBA 5, HBD 1, PSA 75.01, QED 0.83
Compound (SMILES): N#C[C@]1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)n3)cc2)[C@@H]2COC[C@@H]21
InChIKey: ITTKDEUIXAPKOU-FZWXVRBQSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 423.48, ALogP 2.72, HBA 6, HBD 2, PSA 113.92, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)cc1C
InChIKey: QQFRCWIIUWMIHR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2585.2 nM (pChEMBL 5.590000152587891)
Descriptors: MW 384.48, ALogP 5.61, HBA 2, HBD 3, PSA 69.81, QED 0.42
Compound (SMILES): COc1ccc(Cc2c(N)nc(-c3ccccn3)nc2N)c(OC)c1
InChIKey: JTBCCBSNVADOTC-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.38, ALogP 2.31, HBA 7, HBD 2, PSA 109.17, QED 0.73
Compound (SMILES): Nc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)cc2O)c(C2CC2)n1
InChIKey: RTDUHCBEYYZOCY-WSVATBPTSA-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 497.37, ALogP 4.71, HBA 8, HBD 2, PSA 111.22, QED 0.49
Compound (SMILES): C[C@@]12COc3cc(O)ccc3[C@@H]1CCN2
InChIKey: GGRQWJVSKGMDRL-CMPLNLGQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 1.62, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): O=c1c(Cl)c(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12
InChIKey: VARXOYNPYITUGK-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 469.21, ALogP 5.59, HBA 5, HBD 1, PSA 93.3, QED 0.31
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(C(=O)OC)nc4)cc3s1)CCNC2
InChIKey: JMQQJYQCCPOOTK-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 551.69, ALogP 4.08, HBA 10, HBD 3, PSA 114.47, QED 0.2
Compound (SMILES): Cc1cc(NN)n2nc(SCc3ccc([N+](=O)[O-])cc3)nc2n1
InChIKey: BPHNCZJAQLHQPP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 12410 nM (pChEMBL 4.909999847412109)
Descriptors: MW 331.36, ALogP 1.92, HBA 9, HBD 2, PSA 124.27, QED 0.31
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc(C(F)(F)F)cc(-c2ccccc2)n1
InChIKey: TYOFVTLEOCXVGK-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 480.49, ALogP 3.62, HBA 5, HBD 3, PSA 111.63, QED 0.14
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2ncn(C)c2c1
InChIKey: QNNNCPXATGYTTE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 295.34, ALogP 2.9, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)C(C)C
InChIKey: XDIWVQHXELUSAZ-JPIQHIDNSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4201.56
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): O=C(Nc1cc(COCc2cn(CCCc3ccccc3)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: UUFSAELNCOVODH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 551.65, ALogP 5.35, HBA 7, HBD 2, PSA 114.27, QED 0.27
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OC[C@H](C)O)nc2)cn1
InChIKey: IUJYIMVTOYKANW-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 409.45, ALogP 3.15, HBA 7, HBD 3, PSA 118.49, QED 0.55
Compound (SMILES): CN[C@@H]1CCN(C(=O)c2cnn(-c3nc4ccsc4c(=O)[nH]3)c2C)C1
InChIKey: NPUKLWGZTPOACH-SNVBAGLBSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.43, ALogP 0.91, HBA 7, HBD 2, PSA 95.91, QED 0.73
Compound (SMILES): Fc1ccc(-c2nc(N3CCOCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
InChIKey: AGHYWROLEMGBLK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 517.63, ALogP 4.4, HBA 9, HBD 2, PSA 78.44, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: HGFBPMWHZSDSBS-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 632.04, ALogP 6.97, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): COc1ccc(CCC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: COXVTJZPOHPAAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 359.43, ALogP 3.85, HBA 6, HBD 1, PSA 78.1, QED 0.7
Compound (SMILES): CNc1c(-c2nnco2)cnc2ccc(-c3ccc(OC)cc3)cc12
InChIKey: MEZTZYRUYLQNMQ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 4, HBA 6, HBD 1, PSA 73.07, QED 0.61