lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2
InChIKey: IFBOJVNFJCLRIC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta40 level by meso scale discovery
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.53, ALogP 4.16, HBA 9, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2
InChIKey: IFBOJVNFJCLRIC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta42 level by meso scale discovery
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 421.53, ALogP 4.16, HBA 9, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(=O)C[C@H]2c1ccc(F)cc1
InChIKey: FRIPBZOYTLTWMD-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.49, ALogP 4.02, HBA 9, HBD 2, PSA 106.85, QED 0.45
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1/C(=N/O)C[C@H]2c1ccc(F)cc1
InChIKey: IPNFBSNZTPJANP-ZMFPSQLTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.5, ALogP 4.01, HBA 10, HBD 3, PSA 122.37, QED 0.28
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C)n3)cc2)cn1
InChIKey: YDOPUDFRUDMVRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.53, ALogP 5.08, HBA 7, HBD 1, PSA 60.56, QED 0.53
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2
InChIKey: IFBOJVNFJCLRIC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.53, ALogP 4.16, HBA 9, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2
InChIKey: IFBOJVNFJCLRIC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta38 level by meso scale discovery
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.53, ALogP 4.16, HBA 9, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2
InChIKey: IFBOJVNFJCLRIC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta40 level by meso scale discovery
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.53, ALogP 4.16, HBA 9, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2
InChIKey: IFBOJVNFJCLRIC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta42 level by meso scale discovery
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 421.53, ALogP 4.16, HBA 9, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): C=C1CCC(c2ccc(O)c(C=O)c2)CC1
InChIKey: DEUXKRKYAFBTJQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 216.28, ALogP 3.42, HBA 2, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): C=CC(=O)N(Cc1cccnc1)c1nc(-c2ccccc2)cs1
InChIKey: LJBCAPRGGZPPHM-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 321.4, ALogP 3.92, HBA 4, HBD 0, PSA 46.09, QED 0.67
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccc(Br)cc1)Nc1ccc(C(=O)NO)cc1
InChIKey: CDURLFYCCIFYGY-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 585.84, ALogP 4.98, HBA 5, HBD 3, PSA 119.05, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: APTFYJKYPNMBBS-WAFFQYJDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2645.05
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: NAQXRHXESYEFJR-FIBGUPNXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-23 induced STAT3 phosphorylation in human KIT225 cells by AlphaLISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.44, ALogP 1.33, HBA 7, HBD 3, PSA 130.15, QED 0.68
Compound (SMILES): CC(c1cc2ccccn2c1-c1ccc(=O)n(CCN2CCOCC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: IVSDBHXADQOHFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 595.64, ALogP 3.34, HBA 12, HBD 2, PSA 141.62, QED 0.28
Compound (SMILES): COC(=O)c1ccc(-c2nnn(CC(=O)C(C)Oc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)cc1
InChIKey: SULUDXZULHYRDX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 526.47, ALogP 4.97, HBA 9, HBD 0, PSA 105.43, QED 0.28
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)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(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: RWRISGLXQRWHSR-YWGIGJDSSA-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 = 2735 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1554.78
Compound (SMILES): Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1ccccc12
InChIKey: IDMBUPPWSYHDDY-INIZCTEOSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 63.83 nM (pChEMBL 7.199999809265137)
Descriptors: MW 386.5, ALogP 5.03, HBA 3, HBD 2, PSA 56.33, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1cc2c(Cl)cc(C(F)F)cc2n1C)c1ccc(C(=O)O)cc1
InChIKey: PHUYSWNQUZMOCF-SNVBAGLBSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 406.82, ALogP 4.96, HBA 3, HBD 2, PSA 71.33, QED 0.63
Compound (SMILES): CC(C)(C)c1ccn(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)n1
InChIKey: RRDNOHDOJYVQRQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.5, ALogP 3.17, HBA 8, HBD 2, PSA 112.88, QED 0.51
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccnc(N)c3)c(F)c1)c(C)n2C
InChIKey: LLIOGMJHPWCYCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.48, ALogP 4.57, HBA 6, HBD 2, PSA 99.24, QED 0.47
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: VBYRFTDKKOLVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 412.96, ALogP 3.81, HBA 4, HBD 2, PSA 89.26, QED 0.51
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(O)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: OMRJWBOJLQCFAO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.95, ALogP 5.43, HBA 5, HBD 3, PSA 69.56, QED 0.52
Compound (SMILES): COc1ncc(-c2cc(OCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: WTDAWRRTRLJPIO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 652.64, ALogP 3.51, HBA 12, HBD 3, PSA 181.65, QED 0.14
Compound (SMILES): CNC(=O)c1c(C(N)=O)nc2n1C1CC(C1)c1ccc(C#CC(C)(C)c3ncc(C)o3)cc1-2
InChIKey: BVQAJAHFWBYNPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of full length GST-tagged human PRKD1 expressed in Baculovirus expression system using ATP as substrate incubated for 1 to 2 hrs by transcreener ADP assay based fluorescence correlation spectroscopic analysis
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 443.51, ALogP 3.07, HBA 6, HBD 2, PSA 116.04, QED 0.6
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3cc(O)ccc3CC2)cc1
InChIKey: ABQSMVUFCAOOJG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.54, ALogP 5.48, HBA 4, HBD 2, PSA 52.93, QED 0.55
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: ROCSVJSPJGRGIX-MDWZMJQESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM and PRPP as substrates incubated for 90 mins in presence of NMNAT by fluorometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.43, ALogP 3.99, HBA 3, HBD 3, PSA 84.22, QED 0.44
Compound (SMILES): Fc1ccc(OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1
InChIKey: VVBNOHKTIYSUDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in HEK293 cells membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.51, ALogP 6.37, HBA 2, HBD 1, PSA 28.26, QED 0.38
Compound (SMILES): NCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(CCCO)c2n1
InChIKey: NHOSOMQFUGMUFF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 454.58, ALogP 1.94, HBA 10, HBD 4, PSA 126.38, QED 0.3
Compound (SMILES): N#Cc1ccc(COc2ccc(NC(=O)c3ccncc3)cc2-n2cnnn2)cc1
InChIKey: FKLAWDGHFNXNDB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.4, ALogP 2.76, HBA 8, HBD 1, PSA 118.61, QED 0.53
Compound (SMILES): O=S(=O)(Oc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)c1ccccc1
InChIKey: ISRDJACTUWHCSE-JOCHJYFZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.56, ALogP 3.99, HBA 6, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: YITSGXWXTPWSDD-UEIGIMKUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 0.5341 nM (pChEMBL 9.270000457763672)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): O=C(O)CCc1ccc(OC[C@@H]2COc3ccc(-c4ccc(Cl)cc4)cc3O2)cc1F
InChIKey: XRMBFDKQBSYKPC-HXUWFJFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 442.87, ALogP 5.38, HBA 4, HBD 1, PSA 64.99, QED 0.53
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(C(C)c2ccc(F)cc2)CC1
InChIKey: JRGFLUDTPJJIQZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.53, ALogP 4.24, HBA 6, HBD 1, PSA 81.49, QED 0.59
Compound (SMILES): CCSc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: BGNYPWAEOCSJCX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 301.4, ALogP 4.32, HBA 6, HBD 0, PSA 43.33, QED 0.53
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2cccc(-c3cccnc3)c2)[nH]c2ccccc21
InChIKey: MHBOZNIUOZGNHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-fusion tagged EGFR del19/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as decrease in phosphorylation of ULight-poly-GT using poly-GT as substrate in presence of ATP
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 386.46, ALogP 3.54, HBA 4, HBD 2, PSA 83.27, QED 0.56
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](CO)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)cc1
InChIKey: CILYNTHYMDXMFH-SBFWRKJZSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 726.12, ALogP 2.77, HBA 8, HBD 3, PSA 159.18, QED 0.27
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1nc2ccccc2s1
InChIKey: CURXYPJDOOLCBJ-BJMVGYQFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.36, ALogP 3.16, HBA 8, HBD 3, PSA 149.38, QED 0.21
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(O)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: KUQKCOSLNFUUGE-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 561.63, ALogP 3.37, HBA 8, HBD 2, PSA 96.73, QED 0.34
Compound (SMILES): N[C@@]1(C(=O)O)CN(Cc2ccncc2)C[C@@H]1CCCB(O)O
InChIKey: GOLWKQOXDVHJRV-JSGCOSHPSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.16
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(-n4cncn4)cc3)C2)cc1OC
InChIKey: UKCXZPYLFIKBLZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 391.43, ALogP 2.98, HBA 7, HBD 0, PSA 81.84, QED 0.67
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: SHAYWUXSQFBNMC-DPZBCOQUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 523.67, ALogP 3.91, HBA 4, HBD 4, PSA 107.53, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3cc(OC)cc(OC)c3)CC2)cc1
InChIKey: JNNZQNRYJORKBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.48, ALogP 2.55, HBA 6, HBD 0, PSA 60.47, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc4ccc(C)cc4cc3C#N)CC2)cc1
InChIKey: QIWICSQKMCMGIS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in rat FRT cells assessed as iodide influx preincubated for 18 to 24 hrs followed by compound wash out and subsequent compound and forskolin addition by fluorescence based assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 422.51, ALogP 2.93, HBA 6, HBD 0, PSA 86.53, QED 0.64
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCCCC(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: LWDANWYLPNCHQM-LICLKQGHSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 544.45, ALogP 5.59, HBA 5, HBD 2, PSA 108.65, QED 0.17
Compound (SMILES): Nc1ncnc2c(CN3C[C@H](CSCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12
InChIKey: BEYKDLZXMMCWIZ-MJGOQNOKSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Binding affinity to recombinant human N-terminal TEV cleavage site-fused-His6-tagged MTAP expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL competent cells assessed as reduction in MTA hydrolysis measured after 40 mins in presence of xanthine oxidase
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.57, ALogP 1.91, HBA 9, HBD 3, PSA 121.77, QED 0.37
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(O)cc1O
InChIKey: LPKARRQRAZZHIS-WUXMJOGZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 239.3, ALogP 0.92, HBA 4, HBD 4, PSA 76.88, QED 0.35
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2ccsc2)CC1
InChIKey: UVAABSBJENDPPA-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 433.54, ALogP 3.6, HBA 7, HBD 1, PSA 81.49, QED 0.64
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(F)c(Cl)c4)cn3)CCC2)n1
InChIKey: BHUUINRBENUDAJ-SUMWQHHRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.9, ALogP 4.63, HBA 7, HBD 1, PSA 85.17, QED 0.56
Compound (SMILES): CC(=O)N[C@@H]1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: RRRSFZOOLHWZKD-OAHLLOKOSA-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.56, ALogP 1.28, HBA 10, HBD 2, PSA 122.39, QED 0.59
Compound (SMILES): COC(=O)Oc1cc2oc(=O)sc2cc1Cl
InChIKey: VRKDEABVIQHIQU-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 260.65, ALogP 2.65, HBA 6, HBD 0, PSA 65.74, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3c(c2)NC2CCCN2C3=O)n(-c2ccccc2)n1
InChIKey: DSHDFXMPXMXYBZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 264.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 487.56, ALogP 3.95, HBA 7, HBD 2, PSA 105.56, QED 0.53
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(C(N)=O)c(F)c12
InChIKey: IOUQIVXXRXLPLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 258.26, ALogP 1.81, HBA 3, HBD 2, PSA 76.7, QED 0.73
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCNCC3)c2)ncc1-c1cnn(C)c1
InChIKey: FLUFHGRAUVDOAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 405.47, ALogP 2.06, HBA 10, HBD 3, PSA 125.6, QED 0.56
Compound (SMILES): C[C@]12O[C@H](C[C@H](O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: GWILJQBMYLXBHZ-RMRFZGCXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 (unknown origin)
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 453.45, ALogP 3.11, HBA 7, HBD 3, PSA 105.72, QED 0.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SWCIAURFGQZQBZ-ZZUISSKASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2644.07
Compound (SMILES): COC[C@@H]1NC(=O)c2ncccc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: GIWMBNJSKPDNTG-ILSPQUDCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 596.68, ALogP 1.37, HBA 9, HBD 3, PSA 157.48, QED 0.38
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC
InChIKey: PFOSQCWAYUQWIC-JZJYNLBNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.57, ALogP 2.82, HBA 7, HBD 1, PSA 83.58, QED 0.44
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1sc(C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1C
InChIKey: FLUYOPHITDSDBP-QFIPXVFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.67, ALogP 3.79, HBA 7, HBD 4, PSA 135.76, QED 0.12
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3ccccc32)cc1
InChIKey: LUMZHUSRIFZWMZ-BKUYFWCQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 412.45, ALogP 2.92, HBA 4, HBD 4, PSA 113.32, QED 0.38
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1ccccn1
InChIKey: VTGGCGPTZWQYQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.19, ALogP 3.34, HBA 4, HBD 1, PSA 57.59, QED 0.92
Compound (SMILES): CCc1ccc2nc(N3CCC(N[C@H]4CCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: XCHRRQAQQMSBHL-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 407.52, ALogP 3.5, HBA 7, HBD 1, PSA 76.31, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(CO/N=C2\C[C@]34CC[C@H]5[C@@](C)(CCC[C@@]5(C)C(=O)OCC)[C@@H]3CC[C@@]2(C)C4)o1
InChIKey: IIAZJPUIZGKNEJ-GLIFINQKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 9877 nM (pChEMBL 5)
Descriptors: MW 513.68, ALogP 6.7, HBA 7, HBD 0, PSA 87.33, QED 0.3
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2cnc(N)nc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XUAKQRIMGRHFID-LADGPHEKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 596.67, ALogP 1.75, HBA 11, HBD 3, PSA 199.47, QED 0.15
Compound (SMILES): CS(=O)(=O)N1CCN(CN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIKey: XSSYYTPNZXFOSA-FYQCMVGJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 540.64, ALogP 3.56, HBA 6, HBD 1, PSA 96.33, QED 0.51
Compound (SMILES): COC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2C(=O)Nc2ccc(OC)c(F)c2)c(C(=O)O)c1)c1ccccc1
InChIKey: DFAHFQHCSIKKTL-HHHXNRCGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 577.01, ALogP 6.22, HBA 5, HBD 3, PSA 113.96, QED 0.21
Compound (SMILES): O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CN(CCN5CCOCC5)Cc5ccccc54)CC3)C2)cc1
InChIKey: BFYBPKVANYUFNH-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 683.96, ALogP 5.34, HBA 8, HBD 0, PSA 69.22, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: JJPSBCDYZVNFBY-DOFGFBKQSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) interaction with N-biotinylated YAP (60 to 100 residues) incubated for 2 hrs by by TR-FRET assay
Measurement: IC50 = 67655 nM (pChEMBL 4.170000076293945)
Descriptors: MW 1811.21
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(=O)n(C)c3C)n2)c(OC)c1
InChIKey: XVARHXDLQROMIB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) using Km ATP by radiometric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 358.42, ALogP 2.97, HBA 8, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)ccc3C2)cc1
InChIKey: HTFHGNJHNIVONH-HHHXNRCGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.61, ALogP 3.04, HBA 5, HBD 2, PSA 82.11, QED 0.52
Compound (SMILES): CCC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C
InChIKey: OYVSCUKHALCSSY-ZROIWOOFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 645.83, ALogP 5.15, HBA 10, HBD 2, PSA 121.69, QED 0.2
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccccc2O)cc1
InChIKey: JZAOWCVSGKACFT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 4.08, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): Brc1ccc(/C=N/Nc2nnc(-c3ccncc3)o2)cc1
InChIKey: DAQJXPYVPISCGN-RQZCQDPDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.17, ALogP 3.34, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): N#Cc1ccc(C(c2ccc3cccnc3c2O)N2CCOCC2)cc1
InChIKey: NEPWAZRKVPTWBM-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.4, ALogP 3.23, HBA 5, HBD 1, PSA 69.38, QED 0.79
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: MPFZAIDTRUPTSU-DQEYMECFSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity against FPR2 (unknown origin) transfected in human HL60 cells assessed as calcium mobilization preincubated for 30 mins followed by WKYMVM addition and measured for 5 sec for 240 sec by fluorometry
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 469.54, ALogP 3.41, HBA 4, HBD 3, PSA 100.29, QED 0.33
Compound (SMILES): COc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1-c1ccn[nH]1
InChIKey: QWGFQAKJRWIWLU-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.44, ALogP 2.2, HBA 5, HBD 1, PSA 85.25, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1)C(=O)O
InChIKey: NEYZWYWDKROWQC-OCEACIFDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-tagged human PPARdelta LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 449.46, ALogP 5.87, HBA 7, HBD 1, PSA 123.62, QED 0.23
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
InChIKey: PMGMZCFZCYRJAG-XVSUBMKOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Competitive inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 768.72, ALogP -1.12, HBA 19, HBD 7, PSA 268.05, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCCC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIKey: XXUFZDQMRLOPCB-FXOLTEBKSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human KLK5 assessed as reduction in enzyme activity
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 555.8, ALogP 9.02, HBA 5, HBD 1, PSA 83.91, QED 0.08
Compound (SMILES): CN(C)CCCOc1nc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cs1
InChIKey: ROINLGCRRXUEFK-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.91, ALogP 3.62, HBA 8, HBD 2, PSA 106.51, QED 0.53
Compound (SMILES): Nc1nc2ccc(C(=O)N(Cc3ccccc3)Cc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: VUPWEFSNNPIBRF-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 442.37, ALogP 6.03, HBA 4, HBD 1, PSA 59.22, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: YBWODDYBGZQXIP-QMONJVOASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2666.07
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1C1CCCC1
InChIKey: FXALQDYOXKYAHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478, ALogP 4.98, HBA 7, HBD 1, PSA 85.95, QED 0.44
Compound (SMILES): FC(F)(F)c1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIKey: ZGZNQOJTSRXRQP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.4, ALogP 4.33, HBA 4, HBD 1, PSA 49.74, QED 0.56
Compound (SMILES): CN1CCC(O)(C#Cc2cc(-n3ccc4ccc(N)nc43)ccn2)C1=O
InChIKey: DJULBGDCFMRUPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 2481 nM (pChEMBL 5.610000133514404)
Descriptors: MW 347.38, ALogP 0.95, HBA 6, HBD 2, PSA 97.27, QED 0.64
Compound (SMILES): C[C@@]1(c2ccc(F)cc2F)C[C@@H](c2cncnc2)SC(N)=N1
InChIKey: AHFBBIPUKVCJEP-ZFWWWQNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 320.37, ALogP 3.16, HBA 5, HBD 1, PSA 64.16, QED 0.92
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2)n2cncc2c1=O
InChIKey: UQEBPMUFQMIBSC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.45, ALogP 3, HBA 7, HBD 1, PSA 94.7, QED 0.53
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1cc(C)c(O)cc1C3=O)-c1c(cc(/C=N/NC(=S)NC3CCCCC3)c(C(=O)O)c1O)CC2
InChIKey: DIXUWSOPYDFCGN-RPUDKEGQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of sulfatase (unknown origin) using [3H]E1S as substrate after 20 mins by scintillation counting method
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 629.69, ALogP 4.49, HBA 9, HBD 6, PSA 177.78, QED 0.1
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)N2CCC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: QHFMFXBBENSELN-UNTBIKODSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.42, ALogP 4.13, HBA 5, HBD 4, PSA 136.29, QED 0.33
Compound (SMILES): COc1c(-c2cccc(O)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: FDIDXBKWSLXNFM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 467.47, ALogP 4.86, HBA 5, HBD 3, PSA 112.93, QED 0.37
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@@H](C)CN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: DUUBTZKDWMFQLV-QFIPXVFZSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 673.64, ALogP 8.51, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1
InChIKey: DSEBSOFOVQJJPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.45, ALogP 4.53, HBA 3, HBD 1, PSA 28.26, QED 0.76
Compound (SMILES): COc1ccc2nc(N3CCN(C(=O)c4ccccc4F)CC3)c(C#N)cc2c1
InChIKey: URSZYPJNFJDXKN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in rat FRT cells assessed as iodide influx preincubated for 18 to 24 hrs followed by compound wash out and subsequent compound and forskolin addition by fluorescence based assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.42, ALogP 3.22, HBA 5, HBD 0, PSA 69.46, QED 0.69