lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIKey: WANDAPBGRGOCAE-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.44, ALogP 4.26, HBA 5, HBD 2, PSA 97.11, QED 0.49
Compound (SMILES): Cc1nc2ccc(F)cc2nc1/C=C/c1nc(NC2CCOCC2)cc(N2CCCC2)n1
InChIKey: WUSNRAYRTGTIPF-VOTSOKGWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 434.52, ALogP 4.23, HBA 7, HBD 1, PSA 76.06, QED 0.64
Compound (SMILES): Cc1noc(C)c1Cn1c(=O)nc(-c2ccc(F)cc2)c2c3c(sc21)CC(C(C)(C)C)CC3
InChIKey: DEVUAOSHQVMTBU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated H4 K5,8,12,16Ac peptide binding to GST-tagged BRD4 bromodomain1 (unknown origin) measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 465.59, ALogP 6.07, HBA 6, HBD 0, PSA 60.92, QED 0.37
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CCC3)cc21
InChIKey: AJWUIVOLEKKHQL-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.53, ALogP 4.62, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): Cc1cc(-n2nccn2)cc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1F
InChIKey: MRTQJCVGHKSXPB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 425.45, ALogP 2.49, HBA 6, HBD 2, PSA 105.98, QED 0.48
Compound (SMILES): O=C(O)[C@@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIKey: LZPFNUFLUGZHSO-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 459.46, ALogP 2.29, HBA 9, HBD 1, PSA 109.5, QED 0.61
Compound (SMILES): CC1(C)OCC(CNc2nc3scnn3c(=O)c2[N+](=O)[O-])O1
InChIKey: SHXUGKTWJDUUFV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human serum assessed as decrease in p-nitroaniline formation using Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by incubation with substrate for 15 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.32, ALogP 0.62, HBA 10, HBD 1, PSA 120.89, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O)C(N)=O
InChIKey: GJGNDDWMLORZOP-LIOUBMQXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of TMR-labelled PDI from human GST tagged MDM2 (1 to 139 residues) expressed in Escherichia coli BL21 (DE3) cells preincuabted for 1 hr with TMR-labelled PDI followed by compound addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3282.83
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1OCc1c(F)cccc1Cl
InChIKey: VRYHZDUYBUXZBP-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.78, ALogP 4.71, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4cccnc4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WGIFKNMGLUXHIP-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 458.51, ALogP 2.23, HBA 9, HBD 1, PSA 114.07, QED 0.44
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4cn3)cc2[nH]1)C(C)C
InChIKey: HWUOQXOKQWWHAR-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 778.91, ALogP 6.4, HBA 9, HBD 5, PSA 199.56, QED 0.1
Compound (SMILES): COc1cccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)c1
InChIKey: PLMTWNPHBGZBQW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.97, ALogP 5.41, HBA 6, HBD 1, PSA 97.83, QED 0.33
Compound (SMILES): CCN(CCCC(F)(F)F)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: ADRNSZIGKAGUQZ-XGAFWQRZSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 548.67, ALogP 4.3, HBA 6, HBD 1, PSA 95.75, QED 0.44
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccc(C#N)c(C)c2)s1
InChIKey: CCBFEYMTFPUMFL-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.4, ALogP 3.43, HBA 5, HBD 1, PSA 75.01, QED 0.83
Compound (SMILES): CC(C)Nc1sc(C(=O)c2cccc(C#N)c2)c(N)c1C#N
InChIKey: YGAYPNUDKXPTOY-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.38, ALogP 3.12, HBA 6, HBD 2, PSA 102.7, QED 0.84
Compound (SMILES): O=C(O)COc1cc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: VLVCWPITBPQRQF-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 559.38, ALogP 5.87, HBA 6, HBD 4, PSA 142.03, QED 0.21
Compound (SMILES): O=C(NCC1COc2ccccc2O1)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIKey: CMHDRUWMCKMBOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.49, ALogP 3.27, HBA 7, HBD 2, PSA 98.49, QED 0.45
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCCN1CCOCC1
InChIKey: XXGUSDVYOOIMMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 617.65, ALogP 5.75, HBA 8, HBD 1, PSA 99.22, QED 0.2
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1
InChIKey: UAJRMCBKPOLEMY-ACLYYTTKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as residual binding preincubated for 4 hrs followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 429.83, ALogP 3.85, HBA 5, HBD 3, PSA 86.86, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3cccnc3)CC2)cc1
InChIKey: VOKCKVQKMXVJNW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.41, ALogP 1.93, HBA 5, HBD 0, PSA 54.9, QED 0.8
Compound (SMILES): CCOC(=O)NCCCC(=O)NCCc1ccc(Cl)cc1
InChIKey: LOMSDEWEKQMURA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.8, ALogP 2.53, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): Cc1nn(C)cc1-c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)cc1F
InChIKey: QAKRVMVAMJCGPU-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 327.36, ALogP 1.82, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XTGAVSCIVWZTSA-FNQPWOPOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 809.23, ALogP 11.5, HBA 5, HBD 3, PSA 121.8, QED 0.06
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cn2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: YVDFUSPWADHQSC-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 < 10 nM (pChEMBL 8)
Descriptors: MW 435.51, ALogP 2.12, HBA 6, HBD 3, PSA 127.07, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(C)cc2)nn1
InChIKey: AFWYYXKXLMISDO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 543.99, ALogP 5.82, HBA 8, HBD 2, PSA 106.85, QED 0.23
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(=O)n(C[C@H](NCCCS(=O)(=O)O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: HFRTWCLOQBAYEQ-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 775.74, ALogP 5.07, HBA 10, HBD 2, PSA 130.02, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCNCCOCCOCCOCCOCCOCCOCCC(=O)O)c2-c2nc3ccccc3s2)C1
InChIKey: MUBRJIUSSLSTAB-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 794.99, ALogP 4.81, HBA 14, HBD 3, PSA 176.24, QED 0.09
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCNC(=O)/C=C/c2ccc(OC)c(O)c2)cc1O
InChIKey: MBJXMTMBKSEIMK-NXZHAISVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 84200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 412.44, ALogP 2.07, HBA 6, HBD 4, PSA 117.12, QED 0.37
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@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: WTKZOUGBIUTFGD-OXBHSMOPSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1585.79
Compound (SMILES): C#Cc1ccn[nH]1
InChIKey: KUOWLAMMSCRRFS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 92.1, ALogP 0.39, HBA 1, HBD 1, PSA 28.68, QED 0.46
Compound (SMILES): C[C@H](N(C)c1nc(-c2ccncc2F)nc2cnccc12)C(F)(F)F
InChIKey: NWTRZYRGCGNAAN-VIFPVBQESA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.31, ALogP 3.61, HBA 5, HBD 0, PSA 54.8, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GPMQVMCLRRPIIE-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 409.37, ALogP 0.84, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)ccc(OC)c3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: QPIWFKYDGXVUCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 621.5, ALogP 3.69, HBA 7, HBD 4, PSA 162.59, QED 0.27
Compound (SMILES): CC[C@](C(=O)NC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: GNTBTYMOCOFKNB-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.93, ALogP 3.57, HBA 4, HBD 2, PSA 80.2, QED 0.64
Compound (SMILES): COc1ccccc1CC(=O)Nc1c[nH]nc1C(=O)NC1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)CC1.O=C(O)C(F)(F)F
InChIKey: HWYLKHCBJNVQSZ-RRAJOLSVSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 623.74, ALogP 2.24, HBA 8, HBD 4, PSA 165.83, QED 0.22
Compound (SMILES): CCCCN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21
InChIKey: QPSVOZFPBYWMQT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 3.3, HBA 4, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): Cc1ccccc1CCCCCCC(=O)N1CCCC1
InChIKey: GOVVDQRIGYJVNU-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 273.42, ALogP 4.11, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C(O)c1[nH]c(-c2cccc(-c3nnn[nH]3)c2)cc(=O)c1O
InChIKey: KPXVENWWYNXYEC-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 299.25, ALogP 0.63, HBA 6, HBD 4, PSA 144.85, QED 0.55
Compound (SMILES): CCn1c(C(O)(c2ccc(F)cc2F)c2ncccc2C)nc2ccc(CCCO)cc21
InChIKey: OXGIVCSFTSKTNN-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.49, ALogP 4.25, HBA 5, HBD 2, PSA 71.17, QED 0.45
Compound (SMILES): CCC1c2ccc(C)n2CCN1C(=O)Nc1cc(OC)cc(OC)c1
InChIKey: PUGISPGQUCNSPO-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 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.43, ALogP 3.81, HBA 4, HBD 1, PSA 55.73, QED 0.92
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(Nc3ncc(Cl)c(Nc4ccc(F)cc4)n3)cn2)cc1
InChIKey: CNKJPJGMCVHDMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.87, ALogP 4.12, HBA 8, HBD 4, PSA 116.99, QED 0.25
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: AMWKUXJMHLOADK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 649.58, ALogP 7.54, HBA 7, HBD 1, PSA 102.73, QED 0.17
Compound (SMILES): Cl.NCc1cc(Oc2cccc3c2CCC(=O)N3CCO)nc(C(F)(F)F)c1
InChIKey: VTGPNSIHKLHLLD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.35, ALogP 2.62, HBA 5, HBD 2, PSA 88.68, QED 0.83
Compound (SMILES): Cl.Cl.O=C(O)c1ccc(F)c(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1
InChIKey: ZTYAXVIYGLFUFU-WLKYSPGFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 617.62, ALogP 5.87, HBA 6, HBD 4, PSA 108.92, QED 0.19
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1ccccc1F
InChIKey: ONNZXUHXIVNZBQ-JTQLQIEISA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 429.9, ALogP 5.05, HBA 5, HBD 2, PSA 71.09, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CCCC(C(F)(F)F)C3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UUGKUJNVFHDREO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.49, ALogP 2.4, HBA 7, HBD 1, PSA 91.53, QED 0.63
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)[nH]5)cc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)O
InChIKey: QHOGHQABGWPWRF-LEIBUFIKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 820.95, ALogP 5.21, HBA 10, HBD 6, PSA 215.1, QED 0.11
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CCN5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3n2)cc1Cl
InChIKey: CYPQKNFMOBYOAV-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 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 585.15, ALogP 4.35, HBA 9, HBD 0, PSA 75.02, QED 0.41
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4ccc(F)cc4)CC3)c2cc1OC
InChIKey: YQVYGDDPHIKTFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 395.43, ALogP 3.81, HBA 5, HBD 0, PSA 64.55, QED 0.67
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCN(CCO)CC3)CC2)n1
InChIKey: CDIRKSGLXYCJKP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 666.76, ALogP 0.06, HBA 14, HBD 1, PSA 145.52, QED 0.29
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2F)o1
InChIKey: JAYZKDJRODJAHD-CQSZACIVSA-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): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)[C@H](C)CN(C(C)C)C2
InChIKey: NTACGKZFNVOZTM-GFCCVEGCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 385.56, ALogP 5.31, HBA 5, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3c2nnc(-c3cccc(F)c3)o2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SKZGEOGGKUJIKS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 514.52, ALogP 3.12, HBA 9, HBD 1, PSA 127.21, QED 0.39
Compound (SMILES): CC(C)(C)/[N+]([O-])=C/c1ccc(C(F)(F)F)cc1
InChIKey: SNWHLSIUZACNST-PXNMLYILSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in isomero-hydrolase activity using all-trans-[3H]-retinol by normal phase HPLC with flow scintillation analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 245.24, ALogP 3.43, HBA 1, HBD 0, PSA 26.07, QED 0.32
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCCC(N)=O)c2c1
InChIKey: OMMAZMKIESJSJP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 311.39, ALogP 3.16, HBA 4, HBD 1, PSA 70.14, QED 0.71
Compound (SMILES): CN1C/C=C/CCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O
InChIKey: YDILMFFNALPZSF-FHJBEINISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 5 nM biotin-Bim by HTRF assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 539.07, ALogP 4.67, HBA 5, HBD 2, PSA 90.31, QED 0.51
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: INNGAVFDQLSCJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human PBMC assessed as reduction in cytostim-induced IFNgamma production after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.53, ALogP 1.43, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: OLLOUZQFLAVNEZ-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 819.2, ALogP 3.84, HBA 9, HBD 7, PSA 238.97, QED 0.08
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: SCHOVIIGZHPBMD-QMVIYUSFSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 811.88, ALogP 1.38, HBA 9, HBD 5, PSA 206.79, QED 0.26
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)C1CCC(c2cc(OCC)cc(P(=O)(O)O)c2)O1)[C@@H](CC)N(O)C=O
InChIKey: BZBSXKWKRVCNGR-KBFCKHRLSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 557.58, ALogP 2.12, HBA 7, HBD 5, PSA 174.73, QED 0.05
Compound (SMILES): Nc1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1
InChIKey: FHDWQUBIYNEMID-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 1.84, HBA 3, HBD 2, PSA 47.28, QED 0.83
Compound (SMILES): Cc1c(C(=O)NC2CC(F)(F)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QICSWUQHYWQIKL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.31, ALogP 1.04, HBA 6, HBD 2, PSA 97.08, QED 0.74
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)cn1
InChIKey: XVSCHNRASRAPMA-KRWDZBQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 375.43, ALogP 2.54, HBA 7, HBD 2, PSA 102.49, QED 0.85
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)Cc3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc3C4)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)OC
InChIKey: SBHGNAUOCJEIIN-CJORWKNCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.0203 nM (pChEMBL 10.6899995803833)
Descriptors: MW 877.06, ALogP 6.37, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YFQAUSFVKOPFMO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.84, ALogP 5.97, HBA 4, HBD 1, PSA 72.2, QED 0.41
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)cc2C)n1)[C@@H](CC)N(O)C=O
InChIKey: JUMCUDCHALIQEG-NFBKMPQASA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 498.58, ALogP 3.38, HBA 6, HBD 4, PSA 148.93, QED 0.1
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: XAIBXYLSSYRDSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 20450 nM (pChEMBL 4.690000057220459)
Descriptors: MW 450.5, ALogP 2.27, HBA 8, HBD 1, PSA 115.42, QED 0.41
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1-c1cccc2ccccc12
InChIKey: HKVZRTYMYIIQRB-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 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 396.41, ALogP 4.73, HBA 5, HBD 1, PSA 93.3, QED 0.35
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccccc21
InChIKey: JIGAPEBDOSQETE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.37, ALogP 2.77, HBA 6, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: OQKVDZHOXOCBIO-JAPLIAJXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 946.08, ALogP -1.85, HBA 12, HBD 13, PSA 383.03, QED 0.02
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ccc3nc(N)sc3c2)cc1
InChIKey: VAJPUWLTEQQJMI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 308.37, ALogP 2.68, HBA 5, HBD 2, PSA 91.8, QED 0.78
Compound (SMILES): Oc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KWYMUFDXOHWFJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.41, ALogP 3.15, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): OC(Cc1ccccc1)c1cccc2[nH]ncc12
InChIKey: NMBJPMWZRMOLSC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferrous state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 238.29, ALogP 2.84, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): Nc1ccc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1
InChIKey: XRXXFATUFZRCKI-IRYUZJHDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 466.55, ALogP 2.38, HBA 8, HBD 4, PSA 122.11, QED 0.26
Compound (SMILES): O=C(NO)c1cc(CCCCn2ccc3cc(Cl)c(Cl)cc32)on1
InChIKey: JZFUEFJRDLOPTB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.22, ALogP 4.08, HBA 5, HBD 2, PSA 80.29, QED 0.39
Compound (SMILES): Cc1nc2sc(C(=O)NC[C@H](C)c3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F
InChIKey: WUSFNASFKWPOOP-NSHDSACASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.53, ALogP 3.55, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): O=C1NC(c2ccccn2)Sc2ccccc21
InChIKey: VNQMNFPFGNMBPO-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 at compound concentration of 10.0 uM using the ScanMax (DiscoverX)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 242.3, ALogP 2.62, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: CWHBLABTNLKZBP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 437.56, ALogP 4.95, HBA 3, HBD 2, PSA 57.36, QED 0.42
Compound (SMILES): O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(Cc2cccs2)CC1
InChIKey: DTLVZKOZZDRHEB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation pre-incubated for 20 mins followed by pheophorbide A addition and measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.53, ALogP 4.32, HBA 5, HBD 0, PSA 49.33, QED 0.5
Compound (SMILES): COC(=O)c1cccnc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: XAMBBFTVEHPZSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 1220.19 nM (pChEMBL 5.909999847412109)
Descriptors: MW 314.39, ALogP 3.02, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: MSWPRVWDGXHYRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.41, ALogP 3.85, HBA 4, HBD 0, PSA 30.03, QED 0.7
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCN(c3cc(=O)[nH]c(=O)n3Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIKey: YMBFNIIQUUIOKW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 640.72, ALogP 2.93, HBA 10, HBD 1, PSA 137.91, QED 0.25
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2)nc2ccccc21
InChIKey: BODHVMZIORVMSR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 3144.7 nM (pChEMBL 5.5)
Descriptors: MW 474.56, ALogP 5.51, HBA 6, HBD 2, PSA 86.64, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: MBBPFTAWIJCEBL-NSOVKSMOSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 626.78, ALogP 5.18, HBA 7, HBD 5, PSA 159.29, QED 0.06
Compound (SMILES): Cc1cc(N2CCC3(CCN(C(C)c4ccc5c(c4)OCCO5)C3)C2)cc(C)n1
InChIKey: NYDMOOQKCUYFHM-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells assessed as increase in O-GlcNAcylated protein level by Hoechst staining based microscopic method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.53, ALogP 4.13, HBA 5, HBD 0, PSA 37.83, QED 0.78
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1cccc(OS(N)(=O)=O)c1
InChIKey: DAJVBQRSVSECJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 377.4, ALogP 2.11, HBA 5, HBD 1, PSA 102.06, QED 0.88
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)NC2=O)c1ccccc1
InChIKey: VRUPOXNRQPFUED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.31, ALogP 1.37, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1Cl
InChIKey: GCCSWHZMVKMSLS-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 746.6, ALogP 4.92, HBA 6, HBD 7, PSA 206.79, QED 0.08
Compound (SMILES): O=C(NCc1ccccc1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: AHXCBYOSLYNBGA-NZHOUOPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.56, ALogP 2.69, HBA 6, HBD 4, PSA 102.26, QED 0.53
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2CC1CCCCC1
InChIKey: UWCFCADNVHYZJD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 623.85, ALogP 6.09, HBA 7, HBD 2, PSA 99.15, QED 0.22
Compound (SMILES): Fc1cccc2c1C(C1CCN(c3ccc(-c4ccncc4)cc3)CC1)n1cncc1-2
InChIKey: OHOFRSZOPPTEEB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta measured after 1 hr microplate reader analysis
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 410.5, ALogP 5.57, HBA 4, HBD 0, PSA 33.95, QED 0.44
Compound (SMILES): CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CNC(=O)C1
InChIKey: NXXMPAIOHBNOPP-UEWDXFNNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 428.92, ALogP 3.29, HBA 7, HBD 2, PSA 107.95, QED 0.65
Compound (SMILES): Nc1nc(-c2cccnc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: AJLUWRJYNKUFKX-OBXKABKQSA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: P95689
Assay: Inhibition of C-terminal His10-tagged Staphylococcus aureus seg50 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuconostoc mesenteroides hexokinase/glucose 6-Phosphate dehydrogenase coupled UV-visible spectrophotometry
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.49, ALogP -3.21, HBA 15, HBD 6, PSA 250.92, QED 0.17
Compound (SMILES): C[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)N=C(N)[C@](C)(C#N)C[C@H]12
InChIKey: XCBQHELRLNEZJO-GVWYEHHWSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) incubated for 450 mins using APP swedish mutant as substrate by FRET assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 432.46, ALogP 2.87, HBA 7, HBD 2, PSA 137.18, QED 0.76