lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: DYHJHZBHOUOJLY-HZHRSRAPSA-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.58, ALogP 5.53, HBA 5, HBD 1, PSA 44.7, QED 0.43
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)ccc1O
InChIKey: XRWLAODNIMTCMO-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 348.43, ALogP 5.19, HBA 4, HBD 2, PSA 58.14, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NC[C@H]3CNCCC3(F)F)n2)cn1
InChIKey: MKAHLUQCHFLGCS-CQSZACIVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 399.45, ALogP 2.81, HBA 7, HBD 2, PSA 78.86, QED 0.68
Compound (SMILES): Cc1cnn(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)c3ccccc3)c2)c1
InChIKey: DRRNVFPBAQHUMH-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.42, ALogP 2.25, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CC3CC(F)(F)CC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GBTZIOLCWPUKHD-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 388.38, ALogP 1.63, HBA 6, HBD 1, PSA 88.29, QED 0.72
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc([C@H](O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: YBVGWRRPMBSVHG-QHCPKHFHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 140 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 482.37, ALogP 4.62, HBA 5, HBD 2, PSA 76.38, QED 0.44
Compound (SMILES): COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(COC(=O)c3ccc(O)c(O)c3)[C@H]2O)ccc1O
InChIKey: XHGRGZDCRMCJEW-KXQNOTADSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX2 using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 2 mins by ELISA
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 570.5, ALogP -1.68, HBA 15, HBD 8, PSA 234.29, QED 0.12
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=N/Nc1cn[nH]c(=O)c1Cl
InChIKey: IDFZEXIYLUWNJB-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 14070 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.13, ALogP 1.84, HBA 5, HBD 3, PSA 99.24, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccnc(F)c4)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XYPDRURYYNQTSU-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.54, ALogP 2.14, HBA 10, HBD 1, PSA 117.31, QED 0.37
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: BVBVAOOYXQTMTK-JRMUYHSQSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1765.1
Compound (SMILES): O=C(NO)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: HPPQTJSDCSGPAX-PKTZIBPZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.51, ALogP 1, HBA 6, HBD 3, PSA 102.34, QED 0.37
Compound (SMILES): CCCCc1nc(C(C)C)c(Cc2nc(C3CC3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: YBPWYCHBWQIFFE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as receptor transactivation after 24 hrs by TK-PPRE-Luc expressing cells based luciferase reporter gene assay
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 566.66, ALogP 5.62, HBA 9, HBD 1, PSA 132.7, QED 0.22
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(C2CCC2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WEHRYIWOHXDLAQ-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 407.48, ALogP 1.36, HBA 7, HBD 1, PSA 91.53, QED 0.71
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIKey: CKKMNPIZOMJYSX-WOCWXWTJSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.4, ALogP 1.26, HBA 9, HBD 3, PSA 128.54, QED 0.47
Compound (SMILES): CC1(Cn2nc(-c3ccc4nc(OC5CC5)ccc4c3)c3c(N)ncnc32)COC1
InChIKey: KFKFVECNWPOOGT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 402.46, ALogP 3.2, HBA 8, HBD 1, PSA 100.97, QED 0.55
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCS(=O)(=O)CC3)CC2)n1
InChIKey: WPJFZVORTYIPEF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 671.75, ALogP 0.18, HBA 14, HBD 0, PSA 156.19, QED 0.3
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](COCc2ccc(C(=O)Oc3ccc(F)cc3)cc2)[C@@H](O)[C@H]1O
InChIKey: FLCTUUHJVDMVRI-CTDWIVFPSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Covalent inhibition of HSP72-NBD (unknown origin) after 0.083 hrs nucleotide-derived FP probe displacement based by fluorescence polarization assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 635.05, ALogP 3.87, HBA 12, HBD 4, PSA 166.87, QED 0.13
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)c1cc(C(C)C)c(O)c(O[Si](C)(C)C(C)(C)C)c12
InChIKey: STFAQGGHRQWHKB-CCLHPLFOSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 474.71
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C)cc5)C4)cc3n2)cc1Cl
InChIKey: UDTCXISQUPBPSU-FQEVSTJZSA-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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 477.01, ALogP 5.35, HBA 6, HBD 1, PSA 51.03, QED 0.39
Compound (SMILES): Fc1cccc(-c2cc(=S)c3ccc4ccccc4c3o2)c1
InChIKey: MVNWMQOXXGUGKP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.36, ALogP 6.12, HBA 2, HBD 0, PSA 13.14, QED 0.31
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: IVTCCEFWHQBFND-KWXIBIRDSA-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 702.8, ALogP 4.28, HBA 10, HBD 5, PSA 213.81, QED 0.03
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1nc2ccccc2s1
InChIKey: VRSYZFGFCIGGNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 4.7, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIKey: MGRYOJBTSRCUMO-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.4, ALogP 3.22, HBA 6, HBD 1, PSA 92.88, QED 0.44
Compound (SMILES): O=S(=O)(NCc1cccc(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: HWNJHLUAOVPDEN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 552.52, ALogP 4.68, HBA 4, HBD 2, PSA 92.34, QED 0.4
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)c3ccc(Oc4ccc(C(C)C)cc4)cc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: OJGBRDDPOAFVGP-NFEUNQTHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 761.92, ALogP 7.63, HBA 10, HBD 0, PSA 134.74, QED 0.1
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.Cl.Cl
InChIKey: CXIDNSXZEDONQT-QLBXQKMFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 96400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 612.68, ALogP 5.99, HBA 6, HBD 4, PSA 100.72, QED 0.19
Compound (SMILES): CC1(C)[N+]([O-])=c2cc(F)c([N+](=O)[O-])cc2=[N+]1[O-]
InChIKey: ZGMMXNBVSRDKCA-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 = 87200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 241.18, ALogP -0.54, HBA 4, HBD 0, PSA 95.28, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](F)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: ZUAOLTHDGJCIFZ-MSIAEKDKSA-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 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 797.83, ALogP 1.86, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): CCOC(=S)NCCCC(=O)NCCc1ccccc1
InChIKey: SLRPPAGFXFDXLD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.42, ALogP 2.04, HBA 3, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl
InChIKey: BKQUEBARFUHWJH-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 535.07, ALogP 2.66, HBA 9, HBD 2, PSA 114.43, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: JZIKIPGYXCRVNC-AWCRTANDSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 608.78, ALogP 4.27, HBA 6, HBD 4, PSA 142.7, QED 0.2
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=S)NC(C)(C)C
InChIKey: MFUJYPHIENKUQA-JBDWOZHESA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase (unknown origin)
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 579.83, ALogP 5.44, HBA 6, HBD 3, PSA 102.88, QED 0.05
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)O)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: ONQWPVVGQDSHAR-WOJBJXKFSA-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 583.53, ALogP 1.84, HBA 8, HBD 6, PSA 215.94, QED 0.04
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)c(O)c3ncccc23)cc1OC1CCCC1.Cl
InChIKey: VTBLBGMNLHXAOV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) catalytic domain using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 412.87, ALogP 5.18, HBA 5, HBD 2, PSA 80.68, QED 0.56
Compound (SMILES): Cc1cc(OCc2sc(-c3ccccc3)nc2C)ccc1OCC(=O)O
InChIKey: ZHRJMGCEKHQMTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 369.44, ALogP 4.47, HBA 5, HBD 1, PSA 68.65, QED 0.67
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(N3CCOCC3)n2)cn1)NO
InChIKey: KYNXXBBPAHEGTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.91, ALogP 2.36, HBA 9, HBD 3, PSA 117.43, QED 0.3
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: UZPVEUSTVZGUFZ-OITXHHBMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 424.33, ALogP 2.6, HBA 7, HBD 3, PSA 96.09, QED 0.52
Compound (SMILES): O=c1[nH]ncc(N2CCC(Cc3ccccc3)CC2)c1Br
InChIKey: YSSVAETUPAALNO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.24, ALogP 2.99, HBA 3, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(NCc4ccccn4)nc3)c(O)cc2Br)Sc2ncccc21
InChIKey: CXCLIUCDRCMGAL-AFPJDJCSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 548.42, ALogP 5.26, HBA 9, HBD 2, PSA 110.12, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@@H]1CCN(c2ccc3nncn3n2)C1
InChIKey: XJFPWEGWVPIYIH-LLVKDONJSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 425.8, ALogP 3.2, HBA 6, HBD 2, PSA 87.45, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3ccnnc3)o2)cc1OC
InChIKey: AFXYRPLAVTVMAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 444.37, ALogP 4.78, HBA 8, HBD 0, PSA 92.39, QED 0.42
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1/C(=C\OC)C(=O)OC
InChIKey: NMLUOJBSAYAYEM-ATFUNYTMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.48, ALogP 3.82, HBA 4, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): c1cnc2ccc(Cn3cnc4ncc(-c5cn[nH]c5)nc43)cc2c1
InChIKey: RQGLRNSEBLKCOU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 13.25 nM (pChEMBL 7.880000114440918)
Descriptors: MW 327.35, ALogP 2.81, HBA 6, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): O=C1N[C@H](c2ccnc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2)O1
InChIKey: UCKNUQDRESEENB-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 340.38, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cccc(CC(=O)O)c3)sc2n1.Cl
InChIKey: SACPPRASIJQEMJ-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 369.45, ALogP 2.79, HBA 5, HBD 3, PSA 105.31, QED 0.62
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC4)[C@H](C)C3)cnc12
InChIKey: FBEBMWSKPAYCSV-KKVAFCGZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Ca Flux assay: To measure binding of 125I-TARC or 125I-MDC to cells expressing CCR4 (e.g., CEM cells (e.g., ATCC HB-12624)), the 125I-TARC or 125I-MDC is diluted to a concentration of approximately 200 pM in a buffered saline solution (e.g., RPMI supplemented with 0.5% BSA), and added to an equal volume of a suspension of cells (e.g., CEM cells at 5×106 cells/mL). The resulting mixture is incubated for a period of time (e.g., 2 hrs), and the unbound 125I-TARC or 125I-MDC is separated from the cells by filtration, e.g., by passage through GF/B filter plate (Packard Biosciences) pre-treated with 0.3% polyethyleneimine (Sigma), using a Packard Filtermate 96 (Packard Biosciences). The amount of 125I-TARC or 125I-MDC retained with the cells on the filterplate is measured by adding a small amount of scintillation fluid (e.g., 50 μL of Microscint-20 Packard Biosciences)), and reading scintillation on appropriate detection equipment, e.g., a Packard TopCount 383 (Packard Biosciences).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 459.43, ALogP 4.97, HBA 6, HBD 0, PSA 50.08, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1
InChIKey: HOJPFVTTZOWPJQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA assessed as conversion of pyruvate to lactate measuring disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.63, ALogP 6.65, HBA 6, HBD 1, PSA 84.24, QED 0.27
Compound (SMILES): COc1ccc(/C=C2\NC(=O)[C@@H]3Cc4cc(OC)c(OC)cc4[C@@H](c4ccc(Br)cc4)N3C2=O)cc1OC
InChIKey: MOVKNIFTYATSOA-NWANQZCCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 579.45, ALogP 4.5, HBA 6, HBD 1, PSA 86.33, QED 0.43
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21
InChIKey: NKMQWLPBEJJYCN-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.28, ALogP 3.34, HBA 7, HBD 2, PSA 84.97, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)c(F)c1
InChIKey: KJGVOZUUQNUFEO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.79, ALogP 5.77, HBA 4, HBD 1, PSA 72.19, QED 0.31
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC2(CC2)C1
InChIKey: RPRJEOXZDGCCRL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 286.16, ALogP 3.33, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: WHRKMMNRCVIVON-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 330.34, ALogP 2.16, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): O=C(CSc1nnnn1Cc1ccco1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: LXQCTURLYXKIHK-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.52, ALogP 3.9, HBA 9, HBD 1, PSA 103.66, QED 0.35
Compound (SMILES): N#Cc1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1
InChIKey: CCDRAJHKRRZDFB-ZZXKWVIFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 379.42, ALogP 3.83, HBA 4, HBD 2, PSA 94.46, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: XVLJCWMGPUABNA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay relative to control
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.41, ALogP 5.41, HBA 4, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCCCC1
InChIKey: KCUYWMNZTWYNHD-MYIKROSKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 945.27, ALogP 11.8, HBA 8, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): COc1ccccc1S(=O)(=O)/C=C/c1cccnc1
InChIKey: KBVJGHRVSMYONJ-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.33, ALogP 2.53, HBA 4, HBD 0, PSA 56.26, QED 0.86
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cncn3C)c(Cc3ccccc3)c1COC2
InChIKey: XCNHCCCLXZRZII-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): Oc1ccc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1O
InChIKey: ROSLVEJXMJBPPD-LJWFOBJUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]R-PIA from recombinant mouse A1AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.53, ALogP 2.2, HBA 9, HBD 5, PSA 136.55, QED 0.22
Compound (SMILES): CC(=O)NCc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: OQWKSXIIRQRYPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 386.46, ALogP 2.92, HBA 4, HBD 3, PSA 97.11, QED 0.64
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(OC)cc3)NC2=O)cc1
InChIKey: RZYLWSPICIBIEV-ROUUACIJSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis CYP121 expressed in Escherichia coli HMS174 (DE3) by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 354.41, ALogP 1.47, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)C4)nc3n2)cc1C#N
InChIKey: QZVDJIXRIJHMDJ-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 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.53, ALogP 3.39, HBA 9, HBD 1, PSA 114.01, QED 0.61
Compound (SMILES): COc1ccc(CN2CCCC(COc3ccc4c(C)c(C)c(=O)oc4c3)C2)cc1OC
InChIKey: KLZPNESZOSTZAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 437.54, ALogP 4.72, HBA 6, HBD 0, PSA 61.14, QED 0.5
Compound (SMILES): OC(COc1ccccc1F)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: QDKKXAVDAGWZNP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 479, ALogP 5.31, HBA 4, HBD 1, PSA 45.59, QED 0.54
Compound (SMILES): O=C(CCC1CCCCC1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIKey: FVCWSHJFAKJEQH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 433.56, ALogP 3.28, HBA 7, HBD 0, PSA 80.04, QED 0.59
Compound (SMILES): CCOC(=O)c1sc(-c2cccc(NC(=O)c3cccc(F)c3)c2)nc1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: QCLRLLDHZQXDLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 19155 nM (pChEMBL 4.71999979019165)
Descriptors: MW 559.67, ALogP 5.87, HBA 8, HBD 2, PSA 86.8, QED 0.26
Compound (SMILES): Nc1ccccc1-c1nn2cnnc2s1
InChIKey: LXBAPDUJKAIRGJ-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 217.26, ALogP 1.44, HBA 6, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1ccccc1
InChIKey: ZBUHFMACYYDBSL-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UTZCILVKIVEATD-ASMAMLKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 469.63, ALogP 4.86, HBA 4, HBD 4, PSA 95.83, QED 0.25
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N
InChIKey: QRGMIAVUMTVLOJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA assessed as conversion of pyruvate to lactate measuring disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 509.63, ALogP 6.6, HBA 6, HBD 1, PSA 84.24, QED 0.26
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2C(F)(F)F)C3)n(C)c1=O
InChIKey: WQRBKPRTQRCLHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 441.84, ALogP 2.16, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Cl)cc1)n1nc(C(F)(F)F)cc(Cc2ccccc2OC)c1=O
InChIKey: YPUPIKYQGHCSIY-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.94, ALogP 5.88, HBA 5, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: UXTAXLIFMSZDCV-BHRDRLSISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 698.86, ALogP 3.34, HBA 8, HBD 3, PSA 138.6, QED 0.18
Compound (SMILES): CCn1cc(-c2cc3c(cc2F)nc(C(O)(c2ccccc2)c2ccccc2)n3CC)cn1
InChIKey: KSXOPBGLINKBMM-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 7.300000190734863)
Descriptors: MW 440.52, ALogP 5.36, HBA 5, HBD 1, PSA 55.87, QED 0.39
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3Cl)s2)cc1Cl
InChIKey: LBYJUXCSVNOKGC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 431.7, ALogP 6.46, HBA 4, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1cc(Cl)cnc1Cl
InChIKey: JGFRZAIZMKGLPN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 638.19, ALogP 6.2, HBA 7, HBD 1, PSA 89.77, QED 0.19
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCCNCC4)cc3n2)cc1Cl
InChIKey: MYWFXUGZOJRUBE-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 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 458.01, ALogP 3.79, HBA 7, HBD 1, PSA 54.27, QED 0.52
Compound (SMILES): N[C@@]1(C(=O)O)CN(C[C@H]2COCCN2)C[C@@H]1CCCB(O)O
InChIKey: KBOTZNVDRDMHLL-GVXVVHGQSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 315.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)C(C)C
InChIKey: TYOJJESDSNHWJW-SRNXEQGZSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4436.91
Compound (SMILES): CN(C)CCC(C)(C)Nc1nc(-c2ccncn2)nc2cnccc12
InChIKey: MIBIAYZKKITTQH-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 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.43, ALogP 2.62, HBA 7, HBD 1, PSA 79.72, QED 0.74
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIKey: ZQZKEXHIYZDVPG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.51, ALogP 2.85, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(NC(=O)N2CC(c3ccc(N)nc3)C2)cc1)N1Cc2ccccc2C1=O
InChIKey: OAAQSHATGHZRCQ-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 427.51, ALogP 4.01, HBA 4, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cnn(C(F)F)c1
InChIKey: OQFZRLAHUSQULT-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 453.45, ALogP 3.27, HBA 8, HBD 2, PSA 112.88, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc3ccc(NC(=O)Nc4ccccc4)cc3[nH]c2=O)cc1
InChIKey: BEIDTMNTWXSCKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 15 mins in presence of [33P]ATP by scintillation counting analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 401.43, ALogP 4.32, HBA 5, HBD 4, PSA 108.14, QED 0.4
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2cc(Cl)cc(Cl)c2)CC1
InChIKey: UQQQMKDRJROAIM-PMERELPUSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 611.57, ALogP 6.03, HBA 5, HBD 1, PSA 84.94, QED 0.25
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)cc1C
InChIKey: KSLOZPBZLMURFJ-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 457.53, ALogP 4, HBA 7, HBD 2, PSA 104.29, QED 0.45
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: MPFZAIDTRUPTSU-LOSJGSFVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against FPR1 (unknown origin) transfected in human HL60 cells assessed as calcium mobilization preincubated for 30 mins followed by fMLF addition and measured for 5 sec for 240 sec by fluorometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 469.54, ALogP 3.41, HBA 4, HBD 3, PSA 100.29, QED 0.33
Compound (SMILES): C[C@H](C(=O)NC1COc2ccccc2C1S(C)(=O)=O)c1ccc(F)cc1
InChIKey: DKLUNKKXISSMIY-KIAYWQFFSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at human mGlu7
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 377.44, ALogP 2.59, HBA 4, HBD 1, PSA 72.47, QED 0.89
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: CSELZCCCXKFPHX-ZZUYEWEESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 672.82, ALogP 2.82, HBA 8, HBD 3, PSA 138.6, QED 0.2
Compound (SMILES): O=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: NMSSASFVJWYPBP-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.56, ALogP 3.8, HBA 8, HBD 1, PSA 96.77, QED 0.44
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3F)c3c2C(c2ccc(Br)c(C)c2)CS(=O)(=O)O3)cc1
InChIKey: IVAUBIBAXIONGR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 543.41, ALogP 5.61, HBA 6, HBD 0, PSA 70.42, QED 0.31
Compound (SMILES): C#C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZMPJDHGJNDQVLQ-LNBGRKRMSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction of dansylated lipid I formation using UDP-MurNAcdansylpentapeptide as substrate incubated for 3 to 4 hrs by fluorescence based analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.36, ALogP -4.42, HBA 11, HBD 6, PSA 189.49, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: IISJZMNWGYPWHS-KQGICBIGSA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 612.52, ALogP 4.06, HBA 6, HBD 4, PSA 139.53, QED 0.27