lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccsc1
InChIKey: OAKGETSMOIUJQQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.45, ALogP 4.31, HBA 6, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCCCC2)C(=O)N1)C1CC1
InChIKey: AHKHWBDKVNMZJO-GCJCAGDSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 629.8, ALogP 3.33, HBA 6, HBD 3, PSA 120.08, QED 0.43
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCCc4cccc5c4CN(C4CCC(=O)N(C)C4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: WWAOMHYVOKCVLL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 13.09 nM (pChEMBL 7.880000114440918)
Descriptors: MW 742.32, ALogP 7.21, HBA 8, HBD 2, PSA 112.46, QED 0.11
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1
InChIKey: BOPYJZYHIIFOOS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 377.4, ALogP 2.81, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C3CCN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)CC3)CC2)n1
InChIKey: ITAWYPWFFGKDPW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type human BCR-ABL1 using Tyr2 peptide as substrate incubated for 1 hrs by FRET based Z-LYTE assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1429.44
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CCOCC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: KUXLUIMRQROHFE-LBPRGKRZSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-C preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 391.4, ALogP 3.79, HBA 6, HBD 0, PSA 66.97, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1c(Nc2cccc(Cl)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: BECYWEGXRZKBFI-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor overexpressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP formation preincubated for 15 mins followed by PGE addition and measured after 30 mins by Eu-cAMP tracer based assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 447.92, ALogP 5.76, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(ccn3C)c2)C(=O)N1
InChIKey: BHUDPCQAMNRYCM-FEEIMYBTSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.66, HBA 5, HBD 2, PSA 67.65, QED 0.78
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)ncnc12
InChIKey: JXELIAPJOQZEHJ-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 484.02, ALogP 3.6, HBA 7, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): Cc1cnc2nc(SCC(=O)Nc3nccs3)n(CCc3ccccc3)c(=O)c2n1
InChIKey: DFVZSXGQFBKWCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.54, ALogP 2.92, HBA 9, HBD 1, PSA 102.66, QED 0.35
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIKey: BEXBEQYAIUWQFT-UHFFFAOYSA-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 PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 466.94, ALogP 5.07, HBA 8, HBD 1, PSA 100.33, QED 0.39
Compound (SMILES): CC(C)c1nc2c(C(C)C)nn(CC(=O)Nc3ccc4nncn4c3)c(=O)c2s1
InChIKey: AEQRORSPCOSFRA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.49, ALogP 2.78, HBA 9, HBD 1, PSA 107.07, QED 0.54
Compound (SMILES): Cc1ccc2nc(CNC(=O)c3cc(=O)n4c(n3)CCCC4)cn2c1
InChIKey: IMZLYWLENBYCDG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 7326 nM (pChEMBL 5.130000114440918)
Descriptors: MW 337.38, ALogP 1.47, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)s2)CC1
InChIKey: SCWWFXAOHXOBEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 608.77, ALogP 5.52, HBA 9, HBD 1, PSA 100.55, QED 0.28
Compound (SMILES): N#Cc1ccc(Oc2ccc(NCc3ccc(OCCCn4ccnc4)cc3)cc2)cc1
InChIKey: COHDGOPVOLVDGI-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 424.5, ALogP 5.63, HBA 6, HBD 1, PSA 72.1, QED 0.33
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: CIXDSQCCRDLZLF-HGYYMRRCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 420.3, ALogP 2.73, HBA 7, HBD 3, PSA 96.09, QED 0.55
Compound (SMILES): O=C1C[C@@]2(CN3CCC2CC3)Oc2c1ccc1ccccc21
InChIKey: HFCLZIJGNOFDCH-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.27, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3c4ccccc4CCC3C)cc2)[C@H]1NC(C)=O
InChIKey: BUSRRGSRHPHCPS-VSBHHGPVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 519.69, ALogP 5.11, HBA 5, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)n[nH]1
InChIKey: DTSILYFXJJJAPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 792.81, ALogP 3.58, HBA 13, HBD 4, PSA 203.44, QED 0.15
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc3c(c2)COC32CNC2)cc(C)c1O
InChIKey: GMFRZBGRKZYNKQ-ZZXKWVIFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 335.4, ALogP 3.23, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): Cn1ccc(-c2cc(C(=O)Nc3cc(C(N)=O)cnc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIKey: ATLNHWLHOWOCPK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Functional Activity Assay: TrkA functional activity was measured using a DiscoverX PathHunter assay. In this assay, U2OS cells express the human TrkA receptor as a fusion with the weakly complementing fragment of B-galactosidase, which DiscoverX calls Prolink (PK); additionally, Shcl is fused with a larger fragment, which is called Enzyme Acceptor (EA). Activation of the TrkA receptor, upon NGF addition, results in the kinase domain being phosphorylated, resulting in subsequent recruitment of Shcl-EA protein. That recruitment results in an active B-galactosidase enzyme that is detected by addition of a chemiluminescent substrate. The human p75NTR protein was also expressed as a co-receptor for NGF.All reagents were purchased from DiscoverX, except for the receptor agonists (NGF, BDNF, NT3) which were purchased from Peprotech. Cells were expanded and frozen into cryovials, and stored in the vapor phase of liquid nitrogen, and thawed immediately before use. Thawed cells were added to a 384-well plate at 7500 cells/well, and allowed to incubate overnight. Compound at various concentrations was added the following morning and allowed to incubate on cells for 1 h. Then, NGF was added at a concentration sufficient to elicit 80% of a maximal response and allowed to incubate for 3 h at ambient temperature.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 465.44, ALogP 4.52, HBA 5, HBD 2, PSA 102.9, QED 0.45
Compound (SMILES): O=C(c1ccc(/N=N\c2ccc(C(F)(F)F)cc2)cc1Cl)N1Cc2cccn2Cc2ccccc21
InChIKey: DQQKMMSUJDMZDQ-MVJHLKBCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 365 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 5276 nM (pChEMBL 5.28000020980835)
Descriptors: MW 494.9, ALogP 7.78, HBA 4, HBD 0, PSA 49.96, QED 0.27
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CCC=C(C)C
InChIKey: XBAIZUUPWRHPSF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 412.52, ALogP 2.87, HBA 8, HBD 1, PSA 89.98, QED 0.49
Compound (SMILES): Cc1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)O)c4)C3)c2)cc1C
InChIKey: UEWSZGFQNRTSPZ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 507.65, ALogP 5.78, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OC)c1CNCCNC(C)=O
InChIKey: NJNHXAIEMSPCHN-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.6, ALogP 4.26, HBA 7, HBD 2, PSA 87.28, QED 0.38
Compound (SMILES): CCCCCc1cc(O)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(O)c1
InChIKey: QRVFCPKQXYDWAN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells incubated for 1 hr by Fluo-4 AM dye based microscopic analysis
Measurement: EC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 403.42, ALogP 4.65, HBA 4, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CC1(C)Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ccc34)c2CO1
InChIKey: CAKYUEIFEBIYBT-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.4, ALogP 3.94, HBA 5, HBD 1, PSA 68.62, QED 0.59
Compound (SMILES): Cn1ccc2c(c1=O)CCCN2c1n[nH]c2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)cnc12
InChIKey: ZNZCURKWHZFXDP-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 482.59, ALogP 2.98, HBA 8, HBD 2, PSA 108.96, QED 0.45
Compound (SMILES): CC(C)c1ccc(CCn2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(O)c4)nc32)cc1
InChIKey: XTSIGWYRXHESPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.47, ALogP 2.96, HBA 6, HBD 3, PSA 126.89, QED 0.44
Compound (SMILES): C=CC(=O)NCCCN1N=C(Nc2cccc(Oc3ccccc3)c2)c2c[nH]c3ncnc1c23
InChIKey: GRQFYSAGZVMDCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.51, ALogP 4.04, HBA 7, HBD 3, PSA 107.53, QED 0.27
Compound (SMILES): N/C(=N\c1ccncc1)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: WVEVUJIQFIDSSV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 443.34, ALogP 3.2, HBA 6, HBD 2, PSA 109.55, QED 0.47
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)CCCCC(=O)NO)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: SWGUEBZMLPFSQZ-CVEARBPZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 599.64, ALogP 3, HBA 8, HBD 5, PSA 179.64, QED 0.16
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(Cl)ccc3n2C)n1)S(C)(=O)=O
InChIKey: GNVPRIZIWGZTEE-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 457.95, ALogP 3.09, HBA 8, HBD 1, PSA 105.9, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccccc1
InChIKey: BTIKNEDTBKGWDO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity to human TRPV1 assessed as inhibition constant by SPR analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 509.67, ALogP 3.61, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)nc2)cc1
InChIKey: LPVGYGPULXXCIK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 435.53, ALogP 4.64, HBA 4, HBD 2, PSA 98.8, QED 0.49
Compound (SMILES): C=C(C)C(=O)N1CCCN(C(=O)C2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1
InChIKey: ZCXIVBXISBCVAR-SRKJWJKISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 607.82, ALogP 5.55, HBA 4, HBD 2, PSA 84.99, QED 0.42
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC(C)C)CC[C@H]3[C@H]12
InChIKey: OFOZSJNIJLSNGH-SREHDYERSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 464.69, ALogP 4.97, HBA 5, HBD 2, PSA 75.99, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(-c3ccc(OS(=O)(=O)F)cc3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
InChIKey: QGORWMAWHZTLCL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.56, ALogP 3.42, HBA 9, HBD 2, PSA 116.34, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)cc1
InChIKey: ODBAENJHJJKGKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 50 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.52, ALogP 3.47, HBA 7, HBD 1, PSA 89.77, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CCC(C)(C)CC3)c3cc[nH]c3n1)CN(C)CC2
InChIKey: OSPGDUKEFDGHJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 575.74, ALogP 5.25, HBA 8, HBD 3, PSA 115.48, QED 0.27
Compound (SMILES): COc1ccc([C@@H]2C/C(=N\c3ccc([N+](=O)[O-])cc3Cl)C3C(O)=CC(O[C@H]4C[C@@H](OC5O[C@H](C)[C@@H](O)[C@H](O)C5O)[C@H](O)[C@@H](O)[C@@H]4O)=CC3O2)cc1O
InChIKey: FWGFAMGOGVONDX-XWSBYTBESA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate measured after 2 to 3 mins by UV-spectrophotometric analysis
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 751.14, ALogP 1.61, HBA 16, HBD 8, PSA 263.49, QED 0.14
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NC4CCCC4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: YJDDFIVBENBBRU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 6.22, HBA 4, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): Cn1cnnc1C(c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)[C@H]1C[C@H](CC#N)C1
InChIKey: VCIZTTBXGHPRNG-OAFSWBPASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotin-tagged Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination using His-LCK as substrate preincubated for 60 mins followed by substrate addition in presence of ATP, MgCl2 and measured after 90 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 562.64, ALogP 6.1, HBA 6, HBD 1, PSA 86.84, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cccnc32)cc1
InChIKey: MBVSIFKILARVFB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.33, ALogP 2.15, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N(CC[C@H](N)C(=O)O)c4ccc5nc(N)[nH]c5c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: RMPHYKBAHBLFEJ-HFXGWRGPSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 591.59, ALogP -0.67, HBA 14, HBD 7, PSA 262.57, QED 0.12
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)[Se]c3ccc4ccccc4c3)n2)CC1
InChIKey: AZEGGJUBCUBYAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.44
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(C=C4CCC4)c(C#N)c3)c(Cl)c2)cc1
InChIKey: KYJURGQVQGNCMT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 539.48, ALogP 7.07, HBA 4, HBD 1, PSA 87.03, QED 0.35
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)cc2F)n2cnnc2)cc1
InChIKey: HKCXHJGXTXDPBN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3.899 nM (pChEMBL 8.40999984741211)
Descriptors: MW 309.3, ALogP 2.46, HBA 6, HBD 1, PSA 77.97, QED 0.8
Compound (SMILES): Cc1ncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(C)(=O)=O)n3)c(C)c2)cn1
InChIKey: AGSSGYJAXBYEIZ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.53, ALogP 2.84, HBA 7, HBD 2, PSA 126.83, QED 0.6
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3ccccc3Cl)cc21
InChIKey: WVRVVXCHEGCSBT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.01, ALogP 4.56, HBA 3, HBD 1, PSA 54.34, QED 0.57
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: QIEDALLWQOZBSN-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta-Catenin (301 to 670 residues)/TCF4 protein-protein interaction in human HCT-116 cells incubated for 20 hrs by TOPFLASH luciferase reporter assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 321.35, ALogP 2.28, HBA 5, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): NC(=O)C[C@@H](C#Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BHGBLSJPVAMXRK-IRLDBZIGSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 513.52, ALogP 3.02, HBA 4, HBD 2, PSA 101.73, QED 0.56
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: QBWXHIMIUSZAOP-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 552.42, ALogP 4.89, HBA 9, HBD 1, PSA 108.86, QED 0.31
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCOCC1
InChIKey: VSTFNYDDIQDCQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.65, HBA 4, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): COc1cc2c(C(=O)N3CCCCCCC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: VKHBEMMNIPHRHW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.58, ALogP 4.48, HBA 6, HBD 0, PSA 64.01, QED 0.56
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccccc2N)n1
InChIKey: ZGWWAKZMSTYZSF-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.52, ALogP 3.45, HBA 6, HBD 2, PSA 80.48, QED 0.79
Compound (SMILES): Nc1ccc(-c2c[nH]c3ncc(NCc4cc(F)cc(F)c4)cc23)cc1
InChIKey: SJXZXKOJVKYIJT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.37, ALogP 4.7, HBA 3, HBD 3, PSA 66.73, QED 0.47
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: SGYOIXNBCYRZBZ-BBMPLOMVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 0.716 nM (pChEMBL 9.140000343322754)
Descriptors: MW 550.66, ALogP 4.57, HBA 8, HBD 1, PSA 102.24, QED 0.34
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(OC(F)(F)F)cc1)N(C(=O)CCl)c1ccc([N+](=O)[O-])cc1N2
InChIKey: YWTDFPAGTAZMHX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 495.84, ALogP 5.24, HBA 6, HBD 1, PSA 101.78, QED 0.35
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIKey: CFHDKPIYROJEMW-VDWVSCKXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate assessed as inhibition constant measured for 10 mins by FRET assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 483.61, ALogP 3.41, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: ZAIQQCKUQINDNG-AQNXAQIJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1656.99
Compound (SMILES): COC/C=C/C(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6cccc(C#N)c56)c(Cl)cc4c32)C[C@H]1CC#N
InChIKey: MKIJQNOVRORLAY-OUTACKGESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) by measuring exchange of bodipy-GDP for GppNHp incubated for 2 hrs
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 720.25, ALogP 7.58, HBA 9, HBD 0, PSA 120.3, QED 0.14
Compound (SMILES): COc1cc(N2CCC(N(C)CCN(C)C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: XQCZHAJCRYMQIL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 696.63, ALogP 5.7, HBA 11, HBD 2, PSA 111.64, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cc1
InChIKey: FUUBXMQAHOAIOG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 496.55, ALogP 1.82, HBA 7, HBD 3, PSA 137.93, QED 0.34
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCCCC3)cc(=O)n2c1
InChIKey: JQNJMCSONBNGHG-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) using PI(4,5)P2:PS as substrate incubated in presence of ATP by ADP-Glo assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 406.49, ALogP 3.86, HBA 6, HBD 2, PSA 86.94, QED 0.67
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC(=O)OCCCCCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)ncc1Cl
InChIKey: IJLTUCWWRYYFBU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 27.44 nM (pChEMBL 7.559999942779541)
Descriptors: MW 764.26, ALogP 5.94, HBA 13, HBD 3, PSA 201.58, QED 0.05
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: VLFCECWGYZBYQB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 528.82, ALogP 8.05, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): Cn1c(-c2ccc3cnccc3c2)nc2ccc(C(=O)NCc3cccc(C(N)=O)c3)cc21
InChIKey: VLXSCFNPECTRQG-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 435.49, ALogP 3.82, HBA 5, HBD 2, PSA 102.9, QED 0.44
Compound (SMILES): CCN(CC)CCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
InChIKey: OKWSEILNSDPBIF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.42, ALogP 3, HBA 8, HBD 4, PSA 123.6, QED 0.48
Compound (SMILES): COc1ccccc1-c1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N
InChIKey: QFIRBTHRBCNMLO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO using xanthine as substrate assessed as decrease in uric acid level measured after 30 mins by microplate reader analysis
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 397.29
Compound (SMILES): CCN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: YYRUNFXGMRKVSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 11111 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.4, ALogP 2.85, HBA 4, HBD 3, PSA 72.63, QED 0.69
Compound (SMILES): COc1ccc(CNc2nc(NCCN)nc3c2cnn3C)cc1
InChIKey: LPSQIYVFBKSSSW-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 327.39, ALogP 1.35, HBA 8, HBD 3, PSA 102.91, QED 0.6
Compound (SMILES): Cc1ccnc(SCC2CCC(=O)NC2=O)n1
InChIKey: IPNSVNXZWDZYMC-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 251.31, ALogP 0.93, HBA 5, HBD 1, PSA 71.95, QED 0.49
Compound (SMILES): CNc1nc(NCC(N)c2ccc(C#N)cc2)nc2c1cnn2C
InChIKey: KWRZCIYAJYARCD-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.38, ALogP 1.39, HBA 8, HBD 3, PSA 117.47, QED 0.65
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NCCO)c23)c1
InChIKey: DSOCPJFEYRYKIA-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 457.53, ALogP 4.02, HBA 7, HBD 3, PSA 103.52, QED 0.33
Compound (SMILES): O=C(O)c1ccc2c(-c3ccccc3)ccc(NS(=O)(=O)c3ccccn3)c2n1
InChIKey: FRWUOEOTYLNWQY-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 405.44, ALogP 3.8, HBA 5, HBD 2, PSA 109.25, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(CC)cc3)c2c1
InChIKey: VOCGGEOQVKUDTJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 334.42, ALogP 5.03, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3ccccc23)c1)N1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIKey: OHTSQSOQYWMGMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8018 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.5, ALogP 4.05, HBA 4, HBD 2, PSA 81.33, QED 0.46
Compound (SMILES): CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: SFSKNJSPXDOGAH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 511.63, ALogP 5, HBA 5, HBD 3, PSA 104.68, QED 0.3
Compound (SMILES): O=c1[nH]c(-c2cccc(F)c2)nc2cc(O)c(O)c(O)c12
InChIKey: HOEQZIFKLHFUGN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 5132 nM (pChEMBL 5.289999961853027)
Descriptors: MW 288.23, ALogP 1.85, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): COc1cc(-c2nccc3nc(Nc4cccc5c4ccn5C)nn23)cc(OC)c1OC
InChIKey: CKEZRTNWKMKTJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Poly-(Glu,Tyr 4:1) peptide as substrate in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 430.47, ALogP 4.05, HBA 9, HBD 1, PSA 87.73, QED 0.43
Compound (SMILES): FC1(F)CC(CNCc2ccc3nc(Cc4cn(-c5cccc6[nH]ncc56)nn4)cn3c2)C1
InChIKey: YNLFFKPUYBHXHP-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 448.48, ALogP 3.52, HBA 7, HBD 2, PSA 88.72, QED 0.4
Compound (SMILES): N#Cc1ccc(Cl)cc1-c1ccn(CC(=O)Nc2ccc(-c3nnn[nH]3)cc2)c(=O)c1
InChIKey: LFDAJCUZTGFKSW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 431.84, ALogP 2.86, HBA 7, HBD 2, PSA 129.35, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4ncnn4c3)c2)cc1
InChIKey: QJWQAZTYFYCFQU-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 412.45, ALogP 3.73, HBA 5, HBD 2, PSA 96.59, QED 0.47
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1Cl)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: AZOPOKOWNRFERQ-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.22, ALogP 6.69, HBA 4, HBD 2, PSA 88.26, QED 0.3
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@H](c3ccc(C(F)(F)F)cc3)C(C)C)c(=O)n12
InChIKey: LFVQOHQXXVMHSU-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.41, ALogP 3.34, HBA 5, HBD 1, PSA 68.4, QED 0.71
Compound (SMILES): CCn1nc(C)n(-c2ccc(F)c(Cl)c2)c1=O
InChIKey: PFFFOOKUSYTXLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by alpha screen analysis
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.68, ALogP 2.15, HBA 4, HBD 0, PSA 39.82, QED 0.83
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(NS(=O)(=O)c3cnn(C)c3)c2)c1
InChIKey: BAPYFMMUDNEXEA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.54, ALogP 1.93, HBA 7, HBD 2, PSA 92.15, QED 0.56
Compound (SMILES): CCn1c(C(Cc2cccc(Cl)c2)n2ccnn2)c(C)c2cc(Br)ccc21
InChIKey: DAUHCJSCWZFRBB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 17498.47 nM (pChEMBL 4.760000228881836)
Descriptors: MW 443.78, ALogP 5.81, HBA 4, HBD 0, PSA 35.64, QED 0.39