lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc1cccc(Cl)c1
InChIKey: HGUDALSVSVZDOY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 370.87, ALogP 4.13, HBA 4, HBD 2, PSA 58.43, QED 0.68
Compound (SMILES): CCC(c1ccc(Oc2ccc(OC)cc2)cc1)N(C)c1ncc2c(N)nc(N)nc2n1
InChIKey: KEDPHMYJQMWBEZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells using ZMAL as substrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 431.5, ALogP 3.97, HBA 9, HBD 2, PSA 125.3, QED 0.45
Compound (SMILES): C#C[C@@H]1O[C@@H]2COP(=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O
InChIKey: LKHAPZNNTXNFPN-DPHDGMEMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 583.45, ALogP 1.3, HBA 14, HBD 4, PSA 179.37, QED 0.21
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NCC4COCCN4)cc4nccnc34)cc21
InChIKey: HSRKTKSTDXBXJY-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 493.57, ALogP 3.65, HBA 8, HBD 3, PSA 105.99, QED 0.33
Compound (SMILES): N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CO
InChIKey: DQPDUJDTFYTAKL-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using Tos-Gly-Pro-Arg-AMCA-TFA as a substrate incubated for 40 secs and measured every 15 secs interval for 20 times by fluorescence based Dixon plot analysis
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 421.97, ALogP 2.74, HBA 4, HBD 3, PSA 95.66, QED 0.63
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2cccc(Cl)c2)c1=O
InChIKey: ZYUUMCWOYJQXQQ-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 397.86, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)C(F)(F)C(=O)O)c3)CC2)c1
InChIKey: UXHRJKOTJVKQIJ-UAVUOLJFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.51, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: ZIYQSBCXPJJIJZ-PVAHZUFLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 2370.79
Compound (SMILES): COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCc4ncco4)cn3)cc(F)c1F)N=C(N)S2
InChIKey: LPXQIVMHUYETDK-PBNUPURSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 516.53, ALogP 3.26, HBA 10, HBD 2, PSA 137.75, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: UIMZRNVDDIWWPP-FMQUCBEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) in MDCK-MDR1 assessed as inhibtion of calcein-AM transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 627.78, ALogP 7.7, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccc(Br)cc1)NCc1ccc(C(=O)NO)cc1
InChIKey: JWQJXOONXFMYOI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 599.87, ALogP 4.66, HBA 5, HBD 3, PSA 119.05, QED 0.19
Compound (SMILES): C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1CO
InChIKey: KQZLRWGGWXJPOS-NLFPWZOASA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.46, ALogP 5.25, HBA 7, HBD 1, PSA 90.86, QED 0.5
Compound (SMILES): c1cc2c(c(-c3nn4cnnc4s3)c1)OCC2
InChIKey: LALKKGJCLCLOFV-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 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 244.28, ALogP 1.79, HBA 6, HBD 0, PSA 52.31, QED 0.65
Compound (SMILES): O=C(c1nc2ccccc2o1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: HUMUKTMRBPCLOX-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 374.36, ALogP 4.87, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): O=C1NCc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1
InChIKey: YXBAKLIZFKRYCL-URXFXBBRSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 16760 nM (pChEMBL 4.78000020980835)
Descriptors: MW 368.44, ALogP 3.82, HBA 3, HBD 1, PSA 50.69, QED 0.76
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)nc5)cc4)c12)CCC3
InChIKey: PWIMGEBFDPKDHS-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 452.44, ALogP 4.09, HBA 6, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cncc[n+]1[O-]
InChIKey: POHLMUYIVRVPTH-YCRREMRBSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 300.23, ALogP 1.1, HBA 7, HBD 2, PSA 147.22, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2F)cc1
InChIKey: XTIBFYHFGPXURQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 566.03, ALogP 5.85, HBA 4, HBD 3, PSA 111.73, QED 0.21
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(NC)c(C)c1
InChIKey: DLUIRPSEYQLDTC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 325.5, ALogP 5.94, HBA 2, HBD 2, PSA 32.26, QED 0.66
Compound (SMILES): COC(=O)Cc1ccc(OCC(=O)N(CC(=O)Nc2ccnnc2)C(C)C)cc1
InChIKey: BOCRSUDRFBWORI-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1561 nM (pChEMBL 5.809999942779541)
Descriptors: MW 400.44, ALogP 1.45, HBA 7, HBD 1, PSA 110.72, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@H](NC(=O)OC(C)(C)C)CCS3(=O)=O)cc1
InChIKey: FRLCXDHVRRSRQP-YKILCQELSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 729.92, ALogP 4.49, HBA 9, HBD 3, PSA 168.41, QED 0.23
Compound (SMILES): CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)C[C@H]1C
InChIKey: QTCFKQLUDHRFHP-SSDOTTSWSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.16, ALogP 2.9, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): CC1(C)C(=O)Nc2ccc(OCc3ccc(Cl)c(Cl)c3)cc21
InChIKey: WUUSSZMOERDTTO-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 336.22, ALogP 4.8, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C#Cc1nn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: NIQOIMUVCHGRSS-KQVLKZGSSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (unknown origin)/MEP50 (unknown origin) using histone H2 as substrate preincubated for 15 to 20 mins followed by S-[methyl-3H]adenosyl-L-methionine addition measured after 60 mins by liquid scintillation counting
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 401.81, ALogP 0.4, HBA 9, HBD 4, PSA 139.54, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5ccc(Cl)cc5F)c34)C2)cc1
InChIKey: AYFYQTGHNPJBQW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 505, ALogP 4.98, HBA 7, HBD 1, PSA 84.42, QED 0.41
Compound (SMILES): CCCCOC(C)(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: LTEFMJJBGNWCTJ-LWLDCPMTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 546.83, ALogP 6.62, HBA 5, HBD 3, PSA 86.99, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)(C)C
InChIKey: VEMUTXVKFWAIEU-SSPZDXIKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 129.64 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2416.82
Compound (SMILES): O=C1N=C(N2CCCC2)S/C1=C/c1ccc(O)cc1O
InChIKey: GZYBOZPAFOMTQK-KPKJPENVSA-N
Target: Transcription factor SOX-18 (SINGLE PROTEIN), Mus musculus
UniProt: P43680
Assay: Inhibition of mouse SOX18 expressed in African green monkey COS7 cells assessed as reduction in SOX18 transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.34, ALogP 2.16, HBA 5, HBD 2, PSA 73.13, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)C(C)C
InChIKey: IMNOOPLQZSLCTG-WLAYTYMQSA-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1703.03
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCN4CCOCC4)c3c2)cc1
InChIKey: ZULUSTSDTGRRFJ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 3.7, HBA 8, HBD 1, PSA 85.54, QED 0.47
Compound (SMILES): CCNC(=O)Nc1cc(-n2cccn2)c(C(=O)Nc2cccnc2)cn1
InChIKey: JCTRAYIUGCXVJI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase(A2B2 tetramer) preincubated for 5 mins followed by ATP addition and measured once per minute for 20 to 30 minutes by ATPase assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.37, ALogP 2.06, HBA 6, HBD 3, PSA 113.83, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIKey: FBHHVOGHYMRVBB-MFHXMFJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 547.68, ALogP 4.24, HBA 6, HBD 3, PSA 125.87, QED 0.32
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)c1
InChIKey: MOSDGHOILUMKDT-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 514.51, ALogP 5.44, HBA 6, HBD 2, PSA 107.26, QED 0.26
Compound (SMILES): CC(=O)N1CC2CC(c3ccc(CCOc4ccccc4C(C)(C)C)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2
InChIKey: REEMUIZDVKHLNE-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 579.79, ALogP 5.65, HBA 4, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIKey: YFKNAMFEYNLPMP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 401.87, ALogP 4.67, HBA 4, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RTBGSWGBOGCQBV-YDZHTSKRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 987.7 nM (pChEMBL 6)
Descriptors: MW 470.52, ALogP 0.1, HBA 10, HBD 3, PSA 170.82, QED 0.34
Compound (SMILES): O=P(O)(O)C(Cn1cnc2cc(F)c(F)cc21)P(=O)(O)O
InChIKey: TUOARNRROAEGKV-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 342.13, ALogP 1, HBA 4, HBD 4, PSA 132.88, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZUVAIQJRSZUCJK-CZCBIWLKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat mu-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.64, ALogP 5.37, HBA 4, HBD 3, PSA 84.58, QED 0.28
Compound (SMILES): CCOc1cccc2cc(C(=O)NNC(=O)c3cc(OC)ccc3O)c(=O)oc12
InChIKey: PEVWEVFFFWIMNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 subtype C recombinant integrase strand transfer activity preincubated for 45 mins with double-stranded biotinylated donor DNA followed by addition of double stranded FITC-labelled target DNA and measured after 60 mins relative to control
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 398.37, ALogP 1.98, HBA 7, HBD 3, PSA 127.1, QED 0.44
Compound (SMILES): Cc1cccc(/C=C2\CNCC3(C2=O)C(c2cccc(C)c2)C(Cc2c[nH]c4ccccc24)NC32c3ccccc3C3N=c4ccccc4=NC32)c1
InChIKey: RXNKWNXDRITMIE-GZZLJNBRSA-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 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 679.87, ALogP 6.6, HBA 5, HBD 3, PSA 81.64, QED 0.18
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2cccnc2)=NO1
InChIKey: HQCYTPAXSFPNTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 1.42, HBA 6, HBD 0, PSA 88.93, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)c1
InChIKey: YLUOSLKBVKYEBD-DJZNWEJSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.49, ALogP 4.09, HBA 5, HBD 3, PSA 90.79, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: YPOCKHLJSRDPHY-UWJYYQICSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHKKAc as substrate
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 484.55, ALogP 2.27, HBA 6, HBD 5, PSA 145.86, QED 0.24
Compound (SMILES): CCc1cc(Nc2ccc(CC(N)=O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: WPXONIAMQOCKBO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 366.85, ALogP 4.13, HBA 4, HBD 2, PSA 80.9, QED 0.69
Compound (SMILES): Nc1nccnc1C(=O)NCc1ccncc1
InChIKey: CWOVJRLQGLJQJM-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 > 384000 nM (pChEMBL 3.4159998893737793)
Descriptors: MW 229.24, ALogP 0.38, HBA 5, HBD 2, PSA 93.79, QED 0.79
Compound (SMILES): CCOC1Cc2ccccc2[C@]2(CC[C@H](N(C)CC3CCCCC3)CC2)O1
InChIKey: IKMGBUAQTLFZNA-IQEXNZJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 371.57, ALogP 5.27, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): CCN(CC)CCCOc1ccc2c(c1)C(=O)N(C)CC2
InChIKey: LUBKEROYESUCRW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]-mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 290.41, ALogP 2.43, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): COc1ccc(CNC(CN2CCCCC2)c2ccccc2)cc1
InChIKey: LLKQSUMOTRQFBN-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.47, ALogP 4.01, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): O=C(CNC(=O)c1ccc2noc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12
InChIKey: YXMQRXNVYZWNPC-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.49, ALogP 4.06, HBA 4, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCCc3ccccc3)c2)SC1=S
InChIKey: STKZJPQZNBVHCZ-ATVHPVEESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system using pNPP as substrate
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 399.49, ALogP 3.59, HBA 5, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: JROUKVAZUFLIQV-QFUARKCRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human SSTR5 by radioligand binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1405.67
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZWWWQRPQXUKXHM-QYUGSZHDSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1563.77
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(N)(=O)=O)ccc12
InChIKey: YKPBTQFQEANZCI-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.38, ALogP 2.27, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4ccsc4)n23)cc1
InChIKey: WBSKDMICBPQHEI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 403.49, ALogP 4.05, HBA 6, HBD 2, PSA 82.22, QED 0.51
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3ccc(N4CCOCC4)cc3)S2(=O)=O)C1
InChIKey: OVAPHICAPMKEGP-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.47, ALogP 0.45, HBA 6, HBD 0, PSA 80.12, QED 0.71
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ZYHJUWXPLPSLRB-MPOIJRQJSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.891 nM (pChEMBL 9.050000190734863)
Descriptors: MW 3758.29
Compound (SMILES): CSc1cccc(C(=O)Nc2nnc(C3CCCCC3)o2)c1
InChIKey: SHSLJROBVUNMGS-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 317.41, ALogP 4.09, HBA 5, HBD 1, PSA 68.02, QED 0.86
Compound (SMILES): CC(C)Oc1cc(F)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(CC(=O)O)C3)c1
InChIKey: XPFWYLJPHRNBHZ-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 537.53, ALogP 5.89, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIKey: FCMDHWCYTXEYLY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 447.54, ALogP 4.14, HBA 8, HBD 3, PSA 91.99, QED 0.42
Compound (SMILES): Cc1cc(Nc2ccc3nc(C)cc(O)c3c2)nc(Nc2ccc3nc(C)cc(O)c3c2)n1
InChIKey: PSRVHZCOLVAUPI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 438.49, ALogP 5.4, HBA 8, HBD 4, PSA 116.08, QED 0.29
Compound (SMILES): COc1ncccc1C(=O)Nc1cnc(C(N)=O)cc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: QQHFOIVNFOABGX-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.48, ALogP 3.16, HBA 7, HBD 2, PSA 119.67, QED 0.53
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(N3CCN(c4ccccc4)CC3)cc2o1
InChIKey: BTRKTALSVXDXJN-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 335.41, ALogP 2.58, HBA 5, HBD 1, PSA 62.71, QED 0.8
Compound (SMILES): c1ccc(C(CN2CCCCC2)NCCN2CCOCC2)cc1
InChIKey: DMLNONMCTVBZLC-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 317.48, ALogP 2.14, HBA 4, HBD 1, PSA 27.74, QED 0.83
Compound (SMILES): NC(=S)N/N=C/c1ccc(Oc2ccccc2)cc1
InChIKey: YRXPMAFIWJEHEQ-MHWRWJLKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 271.35, ALogP 2.65, HBA 3, HBD 2, PSA 59.64, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OCVIYTKLKRGXCI-PZENOAITSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1838.06
Compound (SMILES): CCCNc1nc(-n2ccc3ncccc32)nc2cnccc12
InChIKey: MKPAUCPBJPTBTK-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 304.36, ALogP 3.19, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: GJIXHYYXCLPMKZ-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 556.02, ALogP 4.19, HBA 7, HBD 3, PSA 120.32, QED 0.29
Compound (SMILES): COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)nccc2c1
InChIKey: QOPAOHBPYYJAPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 430.43, ALogP 5.16, HBA 4, HBD 0, PSA 51.66, QED 0.57
Compound (SMILES): COC(=O)C(C)(C)NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: NVHFGYPLUMMTSX-GZIHESCCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 484.55, ALogP 1.45, HBA 8, HBD 4, PSA 128.56, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cc(OC)ccc2NC(=O)c2nc3c(s2)CN(C)CC3)cc1
InChIKey: LYDYNGMLLLCMQY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 452.54, ALogP 3.65, HBA 7, HBD 2, PSA 92.79, QED 0.59
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)cc2)c2cccc(OC)c12
InChIKey: MHBOSHGVIXCCEU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.86, ALogP 4.11, HBA 5, HBD 1, PSA 60.69, QED 0.52
Compound (SMILES): COc1ccc(OCCN(C)CCN(C)C(=O)c2ccc(OC)cc2)cc1
InChIKey: LGVIZVOTHRIWGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 372.46, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.64
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1
InChIKey: FQSIDPMQMUHEMZ-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 386.52, ALogP 1.82, HBA 6, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cl.Nc1nc(N)c(-c2ccccc2)c(COc2cccc(OCC(=O)O)c2)n1
InChIKey: YSECILIGZCZAHZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 508.88 nM (pChEMBL 6.289999961853027)
Descriptors: MW 366.38, ALogP 2.35, HBA 7, HBD 3, PSA 133.58, QED 0.58
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3nscc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: OVRIVYDTKXQKLP-OAZHBLANSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 665.63, ALogP 4.34, HBA 8, HBD 3, PSA 140.81, QED 0.27
Compound (SMILES): OC(Cn1ccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: CPYRWQXGEGGVIE-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomes using NADPH as substrate incubated for 60 mins by spectrometry based assay
Measurement: IC50 = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 246.35, ALogP 2.46, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): CC[C@H](C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: KVTPEDLFINNQQC-JRKXJUBOSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.49, ALogP 0.12, HBA 11, HBD 3, PSA 168.47, QED 0.51
Compound (SMILES): Cc1nn(C)cc1Nc1cc(N2CCC[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: VYZQBCBXXUMGTR-GOSISDBHSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 (catalytic domain 1883 - 2347 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 488.51, ALogP 4.3, HBA 7, HBD 2, PSA 84.31, QED 0.52
Compound (SMILES): Cc1cc(C)cc(Oc2cc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)ccn2)c1
InChIKey: PZCJRXSGODWKKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 405.51, ALogP 3.59, HBA 6, HBD 2, PSA 105.94, QED 0.51
Compound (SMILES): Cc1cnn(-c2cc(F)cc(C(=O)NNS(=O)(=O)c3ccccc3)c2)c1
InChIKey: QCSYYDFVINQMOD-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.4, ALogP 1.94, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): C[C@H](NC(=O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1C(F)(F)F)c1ccc(C(=O)O)cc1
InChIKey: ILZYURKVKQKPFH-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.37, ALogP 4.55, HBA 5, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NC[C@H]2CCN(CCc3ccc(Cl)c(Cl)c3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: OZNXNCRWVNCHCW-ACVCQEAVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 587.5, ALogP 4.99, HBA 7, HBD 2, PSA 113.81, QED 0.24
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(NCc2ccccc2F)n2c1nc1cc(Cl)c(Cl)cc12
InChIKey: JPYJMMDKPCZOGH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells assessed as reduction in peak channel current by IonWork patch-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.23, ALogP 6.44, HBA 4, HBD 1, PSA 53.12, QED 0.36
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2O)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: PPNFHFXNWYTHCJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 435.59, ALogP 4.45, HBA 5, HBD 2, PSA 55.81, QED 0.51
Compound (SMILES): Cn1ccc(CC(=O)Nc2nnc(CCSCCc3nnc(N)s3)s2)c1
InChIKey: ISZAIQKECBCHLN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 409.57, ALogP 2.01, HBA 10, HBD 2, PSA 111.61, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(OC2CCN(c3nnc(NC(=O)CC4CC4)s3)CC2)s1
InChIKey: RGABZCQZPVMRBT-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.62, ALogP 3.36, HBA 10, HBD 2, PSA 122.23, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: XESFZDLAWXFOQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): CC(O)(C#Cc1ccc(-n2ccc3cnc(N)nc32)cc1)c1nccs1
InChIKey: POXDELOUPSLLOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 3837 nM (pChEMBL 5.420000076293945)
Descriptors: MW 361.43, ALogP 2.72, HBA 7, HBD 2, PSA 89.85, QED 0.54
Compound (SMILES): CCNCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1
InChIKey: RDJAJMYWFQKNLB-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.83, ALogP 2.64, HBA 7, HBD 3, PSA 111, QED 0.55
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1C1(O)CCC(C(=O)N(C)C)CC1
InChIKey: FFBYXPVYQJWXIB-MCXBQCDXSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.58, ALogP 5.74, HBA 6, HBD 2, PSA 87.58, QED 0.38
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3c(Cl)cccc3Cl)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ARXSMVFGKQFVAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 511.39, ALogP 5.21, HBA 5, HBD 2, PSA 96.85, QED 0.35
Compound (SMILES): C[S+]([O-])CCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: OFHDTCSYYVFYKS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.68, ALogP 5.69, HBA 6, HBD 1, PSA 89.9, QED 0.38
Compound (SMILES): Cc1cc(Oc2cc(N3CCCCC3)ccn2)ccc1-c1c(C)ncc2nccn12
InChIKey: NCQGFCLVHMQODV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 399.5, ALogP 5.19, HBA 6, HBD 0, PSA 55.55, QED 0.47