lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc(OC4CCOCC4)c23)n1
InChIKey: NHACTKLHFBISNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 543.63, ALogP 3.43, HBA 10, HBD 3, PSA 133.42, QED 0.32
Compound (SMILES): c1ccc(CC2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIKey: ICFDYZGOMNTOMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 5.95, HBA 3, HBD 0, PSA 29.27, QED 0.43
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(CN3CCN(c4ncccn4)CC3)cc1)C2=O
InChIKey: BVPPYCMTRZYFQG-QNGOZBTKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 441.49, ALogP 2.51, HBA 7, HBD 1, PSA 101.65, QED 0.61
Compound (SMILES): CCc1cccnc1N1CCC(C(=O)Nc2ccc(OC)c(Cl)c2)CC1
InChIKey: BBJNJFMWWVMTOE-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 373.88, ALogP 4.16, HBA 4, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): O=C1Cc2cc(OCc3ccc(F)cc3)ccc2N1
InChIKey: LFHZNRKXSKUBRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 257.26, ALogP 2.9, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(OC(F)F)c3)sc2n1.O=CO
InChIKey: NYTBIQUWKAOSFU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.54, ALogP 3.17, HBA 7, HBD 3, PSA 92.51, QED 0.5
Compound (SMILES): O=c1cc(O)nc(SCCc2ccc(Br)cc2)[nH]1
InChIKey: XRGONAAMPHSMIB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 327.2, ALogP 2.57, HBA 4, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): COc1cccc(CNc2nc(NC(=O)c3ccccc3OC)nc3[nH]cnc23)c1
InChIKey: ZKXJPIDKKJQYDW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation at Tyr705 residue in human MDA-MB-231 cells by sandwich-ELISA
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 404.43, ALogP 3.23, HBA 7, HBD 3, PSA 114.05, QED 0.43
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3[nH]c(=O)ccc23)CC1
InChIKey: JRHYOTTVIVGLGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 577.65, ALogP 6.01, HBA 4, HBD 3, PSA 80.47, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JVJDWLSGNCORBJ-CZZKCPPWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 739.92, ALogP 3.98, HBA 8, HBD 6, PSA 186.2, QED 0.11
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cncc(OC)c2)o1
InChIKey: CUCBXONQXHGRSD-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.48, ALogP 2.2, HBA 7, HBD 3, PSA 134, QED 0.15
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2Cl)CNCC12C(c1ccc(Cl)cc1Cl)C(Cc1c[nH]c3ccccc13)NC21c2ccccc2C2N=c3ccccc3=NC21
InChIKey: HRKUZHNRAOCKBI-YZSQISJMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 789.59, ALogP 8.59, HBA 5, HBD 3, PSA 81.64, QED 0.16
Compound (SMILES): CCN(CCCCCCCCCCOc1ccc(C(C)=O)c(O)c1)Cc1ccccc1
InChIKey: XRNIVUKXRLMIBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 425.61, ALogP 6.62, HBA 4, HBD 1, PSA 49.77, QED 0.24
Compound (SMILES): CCN1CCN(c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: PRBBGEBXWKOEEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.51, ALogP 2.58, HBA 4, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): CNc1cc2nc(-c3ccccc3OC)sc2cn1
InChIKey: IODLUBXUZTUIOZ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 271.35, ALogP 3.41, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): O=C(CCC1CCN(CC2CCCC2)CC1)c1ccc2[nH]ccc2c1
InChIKey: MIGORCBCNUSMCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 338.5, ALogP 5.03, HBA 2, HBD 1, PSA 36.1, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: SKCJIIRKAVOSJL-SVBPBHIXSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 669.81, ALogP 3.4, HBA 8, HBD 8, PSA 221.19, QED 0.04
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2cccc(F)c2F)cc(-n2cccn2)c1
InChIKey: GTAJEOXGGAMFAK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 392.39, ALogP 2.08, HBA 5, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)C#N)cc21
InChIKey: HTMKHMTYSOAISX-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 460.48, ALogP 4.23, HBA 5, HBD 2, PSA 90.94, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: ILLIISVMWUDHLV-MDCZBRCISA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 809.87, ALogP 1.4, HBA 9, HBD 4, PSA 195.79, QED 0.31
Compound (SMILES): COc1cc(NC(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: UQWDXRWKSYDDTE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 511.97, ALogP 4.45, HBA 8, HBD 4, PSA 129.74, QED 0.37
Compound (SMILES): CC(C)Nc1nc2ccc(C#N)cc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1.O=C(O)C(F)(F)F
InChIKey: NYCBTZYOORVKCG-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 455.39, ALogP 4.95, HBA 6, HBD 1, PSA 68.08, QED 0.59
Compound (SMILES): COc1cc(OC)cc(C(=O)N(CCC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)c1
InChIKey: QTZAWOHWWBCUIO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Z-Lys(Ac)-AMC as substrate incubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 147.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 491.54, ALogP 3.17, HBA 6, HBD 3, PSA 117.2, QED 0.28
Compound (SMILES): Cc1cc(O)c(-c2ccc([C@@H](C)N(C)C)cc2)c2c1[nH]c(=O)c1c(O)cccc12
InChIKey: MNHGPAXUTBGMRD-CQSZACIVSA-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 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 388.47, ALogP 4.69, HBA 4, HBD 3, PSA 76.56, QED 0.45
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCNCc3ccccc3)c2-c2nc3ccccc3s2)C1
InChIKey: NHDXAXSNJAVCPT-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 490.7, ALogP 5.91, HBA 6, HBD 2, PSA 57.26, QED 0.3
Compound (SMILES): Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)C3(CC3)CNC4=O)n2)ccc1S(=O)(=O)NC1CC1
InChIKey: YHSMWOQDSHFHHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.57, ALogP 2.92, HBA 6, HBD 3, PSA 127.07, QED 0.52
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2ncc(C(F)F)cc12
InChIKey: OZBJIIOASWVUNL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.51, ALogP 3.2, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)[C@@H](C)C3)c2C)cn1
InChIKey: YJJBBWVKFXKPFA-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GAL4-fused RORgammat LBD (247 to 497 residues) transfected in HEK293T cells assessed as inhibition of RORgammat driven transcriptional activity incubated for 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 571.53, ALogP 4.16, HBA 7, HBD 1, PSA 95.73, QED 0.45
Compound (SMILES): C=Cc1cc(C(=O)O)cc2c1-c1ccc(O)c(C)c1CC2
InChIKey: VYUORFXKOFIHIH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT1 (unknown origin) expressed in HEK293 cells assessed as reduction in 6-CF uptake measured after 5 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 280.32, ALogP 3.81, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): NCc1ccc2c(c1)c(CC(CF)CF)cn2-c1cccc(C(N)=S)c1
InChIKey: QCJWSYUXUPIQET-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.47, ALogP 3.82, HBA 3, HBD 2, PSA 56.97, QED 0.62
Compound (SMILES): CCCCCCC(C)(C)c1cc2c(c3c1CCCO3)-c1nn(CC)cc1C(C)(C)O2
InChIKey: BIWZCBFDUJMSGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 410.6, ALogP 6.77, HBA 4, HBD 0, PSA 36.28, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)CNCc1cc(Cl)c2cccnc2c1O
InChIKey: XBMNAPLQKUXPLE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 422.92, ALogP 3.83, HBA 4, HBD 4, PSA 90.04, QED 0.36
Compound (SMILES): Nc1ccc(S(=O)(=O)[N-][N+](=O)[O-])cc1.[Ag+]
InChIKey: BRKMLLKMUBLMKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 216.2, ALogP 0.52, HBA 5, HBD 1, PSA 117.4, QED 0.45
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1Cl
InChIKey: RBMWCFYMBVLYGJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 540.45, ALogP 5.56, HBA 6, HBD 2, PSA 82.72, QED 0.33
Compound (SMILES): Cl.Cn1cc(-c2ccc3oc(CN)cc(=O)c3c2)cn1
InChIKey: HSWOBJLIDBJQQZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 255.28, ALogP 1.65, HBA 5, HBD 1, PSA 74.05, QED 0.76
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1cccc(O)c1
InChIKey: WXZCSWVTZGSKDS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.36, ALogP 3.45, HBA 4, HBD 4, PSA 98.66, QED 0.29
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
InChIKey: BZNSXRRFSXPCLY-CYBMUJFWSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): N#CCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: UVZNRMKUEHJMJX-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 312.18, ALogP 3.97, HBA 4, HBD 1, PSA 65.78, QED 0.93
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)NC3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4Cl)C3)nc2c1
InChIKey: FBYVXHQFKXYXLI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 586.05, ALogP 4.2, HBA 8, HBD 3, PSA 129.55, QED 0.26
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1cccc2cccnc12
InChIKey: QXLUKWYYCOLVPV-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 298.37, ALogP 3.18, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)c1
InChIKey: RHVBKJAWIAEAHW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 496.39, ALogP 7.8, HBA 5, HBD 0, PSA 61.56, QED 0.24
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCNC2
InChIKey: UBSPCBPLRBKBTN-INIZCTEOSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 491.69, ALogP 5.45, HBA 7, HBD 3, PSA 78.94, QED 0.31
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3cc(Cl)ccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: REBIPNGGWOCGHZ-AREMUKBSSA-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 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 558.47, ALogP 8.17, HBA 3, HBD 3, PSA 95.08, QED 0.18
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1cccc(OS(N)(=O)=O)c1
InChIKey: HLCALJKAJDSHLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 359.41, ALogP 1.97, HBA 5, HBD 1, PSA 102.06, QED 0.9
Compound (SMILES): O=C1NC(Cc2ccccc2)=NC2C1N=CN2CCc1cccs1
InChIKey: ALTNKWSLKVDWDZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 16980 nM (pChEMBL 4.769999980926514)
Descriptors: MW 338.44, ALogP 2.1, HBA 5, HBD 1, PSA 57.06, QED 0.91
Compound (SMILES): OCC(Cc1ccccc1)NCc1nc2c(OCC3CCCCC3)cccc2[nH]1
InChIKey: ZZBQFMULLSNPMI-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 393.53, ALogP 4.22, HBA 4, HBD 3, PSA 70.17, QED 0.51
Compound (SMILES): Cc1cc(-c2cnc3ccc(N[C@@H](C)c4ccc(F)cc4F)nn23)[nH]n1
InChIKey: SMKJDFHRUWJNRS-NSHDSACASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.36, ALogP 3.88, HBA 5, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): NCCSc1nc2c(sc3ccccc32)c(=O)[nH]1
InChIKey: SWCALUHYIOEQKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 277.37, ALogP 2.19, HBA 5, HBD 2, PSA 71.77, QED 0.57
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)nc1-c1cc2c(cn1)C(=O)NCC2
InChIKey: UCRJNBKALXECCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 436.5, ALogP 1.51, HBA 7, HBD 3, PSA 139.96, QED 0.55
Compound (SMILES): C[C@@H]1C(=O)C=C[C@]2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
InChIKey: QVNCUZSHKGEWEL-SBJAYZTMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins using isocitrate as substrate in presence of NADP by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 4.84, HBA 4, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)CCl)C4)c3c2)cc1C#N
InChIKey: DKFNGCUNHBUWJO-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.9, ALogP 3.21, HBA 7, HBD 1, PSA 104.03, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-QGZVFWFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1OCCO[C@@H]1c1ccccc1
InChIKey: FIDRRYSVIRIHOV-WOJBJXKFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): C=CCC(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: QGMPLAPJBZATBS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 405.46, ALogP 2.08, HBA 7, HBD 1, PSA 112.08, QED 0.65
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C[C@@H]1C
InChIKey: QKIHHGPTFWWAHI-PHIMTYICSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.9, ALogP 1.11, HBA 5, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): COc1c(O)c(C)c2c(c1O)[C@H]1O[C@@H]2[C@H]2C(=O)[C@@]34C(=O)N[C@@H](CC(C)C)[C@@H]3[C@H](C)C(C)=C[C@@H]4/C=C(\C)CC[C@@H](O)C(=O)[C@@H]21
InChIKey: RDSYSQGGMSQWHA-YKRFGYQSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins followed by substrate addition and measured every 1 min
Measurement: IC50 = 13310 nM (pChEMBL 4.880000114440918)
Descriptors: MW 593.72, ALogP 4.37, HBA 8, HBD 4, PSA 142.39, QED 0.3
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)c2)ncc1-c1cnn(C)c1
InChIKey: AQICRGUNIHPQQM-CQSZACIVSA-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 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 391.44, ALogP 1.67, HBA 10, HBD 3, PSA 125.6, QED 0.58
Compound (SMILES): C#CCN1CCC(/C=C\c2ccccc2F)CC1
InChIKey: GDAHGLCNMKPIIM-FPLPWBNLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 3013.7 nM (pChEMBL 5.519999980926514)
Descriptors: MW 243.32, ALogP 3.18, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): c1ccc2c(c1)CC(NCc1c(-c3ccc4ccccc4c3)nc3sccn13)C2
InChIKey: KBGIJBPFYWJQPZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.53, ALogP 5.47, HBA 4, HBD 1, PSA 29.33, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(CC(C)(C)O)c4n3)cc2)CC1
InChIKey: USHVAFZIKXYYIM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain (215 to 646 residues) expressed in baculovirus expression system measured after 1 hr by TR-FRET assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 553.49, ALogP 5.03, HBA 8, HBD 2, PSA 86.52, QED 0.35
Compound (SMILES): COc1cc2nccc(N3CCNCC3)c2cc1OC
InChIKey: NHUWEBVCJSABRB-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 598000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 273.34, ALogP 1.66, HBA 5, HBD 1, PSA 46.62, QED 0.92
Compound (SMILES): NCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCC(O)C3)c2n1
InChIKey: LSIPSEUZRYATRJ-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 480.62, ALogP 2.64, HBA 10, HBD 4, PSA 126.38, QED 0.32
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Cl)ccc12
InChIKey: HVWOBPROZPMZQD-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 372.8, ALogP 4.27, HBA 4, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)s3)CC2)cc1
InChIKey: QBSKCKXTLASIRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 515.68, ALogP 6.58, HBA 7, HBD 1, PSA 55.85, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WDRNZDQOUZNRNR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.54, ALogP 0.72, HBA 9, HBD 1, PSA 125.67, QED 0.47
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: QOPXETCBORBLIL-CIFKSJRZSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction in dansylated lipid I formation using UDP-MurNAc-dansylpentapeptide incubated for 3 hrs by fluorescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 650.59, ALogP -7.18, HBA 17, HBD 11, PSA 311.82, QED 0.12
Compound (SMILES): C#CCOc1ccc(N2C(=O)[C@H](C)N(Cc3ccc(N=[N+]=[N-])cc3)C2=O)cc1
InChIKey: LXRQCUOUHNYIEH-AWEZNQCLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH/3T3 cells harboring Gli-responsive firefly luciferase gene assessed as inhibition of SAG-induced response preincubated for 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 375.39, ALogP 4, HBA 4, HBD 0, PSA 98.61, QED 0.25
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: UBONKVGSVVVWRS-ZETCQYMHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH/3T3 cells harboring Gli-responsive firefly luciferase gene assessed as inhibition of SAG-induced response preincubated for 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 7382 nM (pChEMBL 5.130000114440918)
Descriptors: MW 404.72, ALogP 4.39, HBA 2, HBD 0, PSA 40.62, QED 0.33
Compound (SMILES): CC(O)C(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: IPIGEINTEQDZHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 309.37, ALogP 2.66, HBA 6, HBD 2, PSA 83.82, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]5)cc(c2-4)OC3)[nH]1
InChIKey: HYLMTEUPACFZBJ-BIKBBBLQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 822.96, ALogP 6.79, HBA 10, HBD 4, PSA 193.1, QED 0.12
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: DQAAOMURCXVKGJ-OJDZSJEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 41020 nM (pChEMBL 4.389999866485596)
Descriptors: MW 578.75, ALogP 4.41, HBA 6, HBD 4, PSA 120, QED 0.25
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UWEUSMDFFNWBPP-LQWITFIISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 911.08, ALogP 0.27, HBA 9, HBD 13, PSA 313.65, QED 0.02
Compound (SMILES): Cc1[nH]c2c(C3=CCC(F)(F)CC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: WVBGRSPBKYBBIT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 468.51, ALogP 6.42, HBA 4, HBD 1, PSA 63.05, QED 0.33
Compound (SMILES): [2H]C1([2H])CNC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21
InChIKey: HARLYEHXSUZPND-KNXIQCGSSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 435.51, ALogP 2.12, HBA 6, HBD 3, PSA 127.07, QED 0.56
Compound (SMILES): COc1ccc(COc2ccc3cc(/C=C4\SC(=S)N(C(Cc5c[nH]c6ccccc56)C(=O)O)C4=O)ccc3c2)cc1
InChIKey: BLIWTSFVZIDADB-MNDYBZJGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 594.71, ALogP 6.81, HBA 6, HBD 2, PSA 91.86, QED 0.14
Compound (SMILES): CCNC(=O)c1cc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccnc2OC)cn1
InChIKey: WXXRRIWHZXIGHT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 511.53, ALogP 3.81, HBA 7, HBD 2, PSA 105.68, QED 0.47
Compound (SMILES): COCCn1c(=O)n(CC=C(F)F)c(=O)c2c(C)csc21
InChIKey: CNPJJPZPLHJPOH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 316.33, ALogP 1.96, HBA 6, HBD 0, PSA 53.23, QED 0.85
Compound (SMILES): Br.COc1cc(OC)c(-c2cn3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl
InChIKey: KOYFPYOWVDTTMY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 487, ALogP 5.12, HBA 7, HBD 0, PSA 68.54, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)cc1F
InChIKey: IAHNZGLEPMETIY-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 461.5, ALogP 3.83, HBA 7, HBD 2, PSA 104.29, QED 0.45
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: PBUIWUMZZZXLAE-WPWMEQJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric GAL4-fused human PPARgamma transfected in HEK293EBNA cells measured at 24 hrs after drug treatment by steady-Glo luciferase assay reagent based luminescence assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 496.54, ALogP 5.72, HBA 6, HBD 1, PSA 85.94, QED 0.34
Compound (SMILES): Cc1cc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C#N
InChIKey: ZAOMJQMCJGOMKN-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.4, ALogP 2.46, HBA 6, HBD 3, PSA 117.93, QED 0.69
Compound (SMILES): C#CCN1CCC(CCc2cc(F)c(F)cc2F)CC1
InChIKey: VXBOROBNMOCCPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 216.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 281.32, ALogP 3.38, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2cc(=O)n3nc(C)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: OHNFLWRGHXHXOC-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 4.08, HBA 5, HBD 2, PSA 96.33, QED 0.49
Compound (SMILES): CN1CCN(CCOc2cccc(Nc3nccc(-c4ccc(Cl)cc4)n3)c2)CC1
InChIKey: XIJYZNBVXZTGOP-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2 DX2 isoform (unknown origin) expressed in human A549 cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.95, ALogP 4.17, HBA 6, HBD 1, PSA 53.52, QED 0.62
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: JIEKMXOXRPDZJD-WHXFQHKQSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 664.85, ALogP 3.05, HBA 7, HBD 4, PSA 152.94, QED 0.21
Compound (SMILES): CCOc1cc(F)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(CC(=O)O)C3)c1
InChIKey: WIZOPYKJLMBSMX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 523.5, ALogP 5.5, HBA 4, HBD 1, PSA 83.91, QED 0.41
Compound (SMILES): CN(Cc1cc(=O)c(O)co1)c1ccccc1
InChIKey: AWASIWDOMGJHPI-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 231.25, ALogP 1.98, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1F
InChIKey: DXFFBEHEYTZNIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 467.53, ALogP 2.6, HBA 6, HBD 2, PSA 118.28, QED 0.6
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cccc(C(=O)N(C)C)c2n1C/C(F)=C/CN.Cl
InChIKey: APIYEQSNYWQWNZ-UWRQUICRSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 472.59, ALogP 3.38, HBA 5, HBD 1, PSA 88.64, QED 0.57
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNc4nnc(N)s4)ccc23)c1
InChIKey: NTEMWSMVQMAEPH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.62, ALogP 4.34, HBA 8, HBD 3, PSA 104.01, QED 0.36
Compound (SMILES): Cl.Fc1ccccc1OCc1cc(OC[C@@H]2CCCN2)no1
InChIKey: PXHVNZHGXQZQHV-MERQFXBCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 292.31, ALogP 2.52, HBA 5, HBD 1, PSA 56.52, QED 0.89
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(F)c(-c4ccc(C(=O)N5CCOCC5)c(F)c4)cc3s2)o1
InChIKey: KBNKBFXGKWROGE-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of EL in human HT1080 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 564.55, ALogP 1.62, HBA 10, HBD 2, PSA 170.61, QED 0.32
Compound (SMILES): OC(CC1c2cc(F)ccc2-c2cncn21)C1CCCCC1
InChIKey: PKEXUVAGVPPMGW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93