lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)c1ccc(Cl)c2nc(Oc3c(C)cc(C(N)=O)cc3Cl)n(C)c12
InChIKey: JLBFPNXGEJTUTF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.34, ALogP 5.98, HBA 4, HBD 1, PSA 70.14, QED 0.53
Compound (SMILES): C[C@@H]1CN(C(=S)SSC(=S)N2C[C@@H](C)O[C@@H](C)C2)C[C@H](C)O1
InChIKey: SVFPEMWEQXLEKH-BKUVIOGVSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.63, ALogP 3.16, HBA 6, HBD 0, PSA 24.94, QED 0.47
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C(C(C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-HODNKNCGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of Fluormone VDR Red binding to human VDR LBD expressed in insect cells assessed as binding ability by fluorescence polarization assay
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(I)cc1
InChIKey: QZIGFKLCBKYMRW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.19, ALogP 3.53, HBA 3, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccc(F)c3)c2c(=O)[nH]1
InChIKey: MLUCCAMJMIYYED-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 506.52, ALogP 3.3, HBA 8, HBD 3, PSA 134.88, QED 0.26
Compound (SMILES): C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cccc(O)c3oc12
InChIKey: OBZOCMORJAPERH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B pre-incubated for 10 mins before pnitrophenyl phosphate substrate addition and measured every 30 secs for 10 mins
Measurement: IC50 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 312.32, ALogP 3.53, HBA 5, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): S=c1oc(-c2ccc3c(c2)OCCO3)nn1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XDDMLPDBLKUNEG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by enzyme immuno assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 500.62, ALogP 5.01, HBA 8, HBD 0, PSA 55.9, QED 0.35
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C1=O)n(C)c(=O)n2C
InChIKey: XWUSNMULJMQCCC-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 416.39, ALogP 3.05, HBA 7, HBD 0, PSA 107.45, QED 0.28
Compound (SMILES): COc1ccc(N(C)c2c(CCCC[N+](C)(C)C)nc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC.O=C[O-]
InChIKey: VNKGFVHSVTZQGK-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 599.74, ALogP 7.4, HBA 6, HBD 0, PSA 39.52, QED 0.09
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: MSSYTYNZHGUWHU-KZIVIZLVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 320.3, ALogP -0.38, HBA 5, HBD 5, PSA 149.95, QED 0.51
Compound (SMILES): Cc1csc2cc(C(=O)Nc3ccccc3)n(C)c12
InChIKey: FBBLVNJNAVOTRU-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.36, ALogP 3.8, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(-c3cnn(CC(N)=O)c3)cc2)[C@@H](N(C)C)C1
InChIKey: BHCIUNLNTMWBGM-VWNXMTODSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 435.55, ALogP 3.01, HBA 5, HBD 1, PSA 67.39, QED 0.62
Compound (SMILES): Cc1ccc(CNC2CCc3c(n(C)c4ccccc34)C2)cc1
InChIKey: SHRJKINVHLWHRC-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 304.44, ALogP 4.13, HBA 2, HBD 1, PSA 16.96, QED 0.77
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3ccncc3Cl)c12
InChIKey: PCMMYGOFQQGDFJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 402.84, ALogP 5.29, HBA 4, HBD 2, PSA 79.12, QED 0.43
Compound (SMILES): CC(=O)c1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1
InChIKey: KYPYKSDOBOFBLO-AMGKYWFPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 315.26, ALogP 0.95, HBA 5, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): Cc1ccccc1CCS(=O)(=O)n1c(=O)[nH]c2ccc(Cl)cc21
InChIKey: PRGDJFRHNCCTOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 350.83, ALogP 2.71, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): COC[C@@H](OC(=O)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1)C(F)(F)F
InChIKey: FEJJENHFXHRFJR-WTTBNOFXSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 413.37, ALogP 3.37, HBA 5, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): CCCCC(NC(=O)c1cccnc1-n1cc(-c2ccccc2)cn1)C(=O)C(N)=O
InChIKey: FINKTORZTYDCIN-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.46, ALogP 2.28, HBA 6, HBD 2, PSA 119.97, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: LYQHTQQHVDTHKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 459.59, ALogP 5.05, HBA 5, HBD 1, PSA 54.04, QED 0.45
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CNC4)cn1
InChIKey: ULPFIDCESLVHCU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.38, ALogP 0.21, HBA 9, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccc(N)nc4)cc3n2)C[C@H](C)O1
InChIKey: VWAPFXOEOXOOSM-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 426.55, ALogP 2.79, HBA 9, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)Cc1ccccc1)B(O)O
InChIKey: FYRFOQBOEFAQNE-SFTDATJTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.34
Compound (SMILES): FC1(F)CCC(C(CC2CCCCN2)C2CCC(F)(F)CC2)CC1
InChIKey: ODZQWWGZCHXVIV-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Inhibition of Wistar rat heart mitochondrial CPT-1 assessed as reduction in conversion of palmitoyl CoA and L-carnitine into palmitoylcarnitine preincubated for 3 mins followed by L-carnitine and palmitoyl CoA addition measured for 3.5 mins by spectrophotometric analysis
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 349.46, ALogP 5.79, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2F)cc1OC
InChIKey: ZAMHKBLMSOWWNH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 503.52, ALogP 6.51, HBA 6, HBD 0, PSA 39.52, QED 0.2
Compound (SMILES): COc1ccc(C[C@@H]2C[C@H]2C(=O)O)cc1OC
InChIKey: XCKRGYLMFVOTOT-NXEZZACHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 236.27, ALogP 1.97, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)C2COC2)c1O)N[C@H]1CCC=C1Cl
InChIKey: ZSSKDDCQISXUEZ-NSHDSACASA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.28, ALogP 2.62, HBA 5, HBD 3, PSA 104.73, QED 0.67
Compound (SMILES): CCN1CCN(Cc2cn(S(=O)(=O)c3ccc(C(C)C)cc3)c3ccc(OC)cc23)CC1
InChIKey: FSMAITWACRAVIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 455.62, ALogP 4.15, HBA 6, HBD 0, PSA 54.78, QED 0.54
Compound (SMILES): COC(=O)c1ccc(OC)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: MHYUTDIUXARMRO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by HRE dual-luciferase reporter gene assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 427.54, ALogP 5.21, HBA 5, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): C#CCN(CCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: GHOBXIIAMAHIFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 348.45, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(OCCOc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: UFKJDXKTPYNZRZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated recombinant human MMP-2 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.46, ALogP 1.8, HBA 8, HBD 3, PSA 134.88, QED 0.37
Compound (SMILES): CN(C/C=C/c1cccc([N+](=O)[O-])c1)Cc1coc2ccccc12.Cl
InChIKey: GMLCJPSCSABJLE-GZOLSCHFSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.36, ALogP 4.49, HBA 4, HBD 0, PSA 59.52, QED 0.5
Compound (SMILES): Clc1ccc2c(NCCc3c[nH]c4ccccc34)nc(Nc3ccc4[nH]ncc4c3)nc2c1
InChIKey: YSKQPTNOGJRGKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.94, ALogP 6.04, HBA 5, HBD 4, PSA 94.31, QED 0.25
Compound (SMILES): CC(C)n1nc(-c2cc(-c3ccccc3)on2)c(C(N)=O)c1N
InChIKey: AKJQNQLIAIEUTJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 311.35, ALogP 2.47, HBA 6, HBD 2, PSA 112.96, QED 0.77
Compound (SMILES): c1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: HDKMMBRKVCIVNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 276.3, ALogP 3.2, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): C[C@@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3cnn(C)c3)nc21
InChIKey: SXWUXXWVCWEUTA-LBPRGKRZSA-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 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 373.39, ALogP 3.52, HBA 7, HBD 0, PSA 74.31, QED 0.48
Compound (SMILES): CCCCN(C)Cc1c(O)cc(C)c2c1O/C(=C\c1cc3cc(Br)ccc3o1)C2=O
InChIKey: VRUUNMIPXBSLSV-MTJSOVHGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 470.36, ALogP 6.06, HBA 5, HBD 1, PSA 62.91, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(C)nc4c(N5CCOCC5)ncnc43)cc2)cc1
InChIKey: REKJIJAPMQSCJI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 415.5, ALogP 3.7, HBA 7, HBD 0, PSA 65.3, QED 0.5
Compound (SMILES): Nc1cccc(-c2cc(C(=O)O)nc(C(=O)O)c2)c1
InChIKey: FXWFQAQXUDVIOS-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa VIM2 expressed in Escherichia coli BL21(DE3) using chromacef as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by HTS assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 258.23, ALogP 1.73, HBA 4, HBD 3, PSA 113.51, QED 0.72
Compound (SMILES): Nc1n[nH]c(N2CCC(NS(=O)(=O)Cc3ccc(Br)cc3)CC2)n1
InChIKey: DKZPRSBZUFBDCL-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.32, ALogP 1.24, HBA 6, HBD 3, PSA 117, QED 0.68
Compound (SMILES): CC(C)(O)CN1CCN(c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)CC1
InChIKey: YIFVJSJULNGXNW-VWLOTQADSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 463.59, ALogP 2.72, HBA 9, HBD 2, PSA 117.43, QED 0.55
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCNC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: KPOOFFLKPFCZFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.55, ALogP 1.48, HBA 6, HBD 3, PSA 124.84, QED 0.55
Compound (SMILES): Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/c3c[nH]cn3)cc2)cc1
InChIKey: VWJKGVBPOPTDAP-LZCJLJQNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 426.5, ALogP 6.67, HBA 5, HBD 3, PSA 78.37, QED 0.29
Compound (SMILES): CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)C(CC1CCN(Cc2ccccc2)CC1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: BWGYNAONEDLZHL-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of S110B binding to RAGE (unknown origin) by ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 761.02, ALogP 9.12, HBA 7, HBD 2, PSA 92.37, QED 0.09
Compound (SMILES): Cn1c(C(=O)Nc2cccc(Br)c2)cc2sccc21
InChIKey: DXAZPQWQIMYZIN-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.23, ALogP 4.25, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCc1ccc(Nc2nc3cc(N)ccc3o2)cc1
InChIKey: HMUSVHZYELITJL-UHFFFAOYSA-N
Target: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
Assay: Inhibition of IL-6 signaling pathway in human HepG2 cells transfected with p-STAT3-Luc assessed as reduction in IL-6 induced STAT3 phosphorylation preincubated for 1 hr followed by IL-6 induction measured after 10 mins by immunoblot analysis
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 253.31, ALogP 3.72, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CSc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(SC)cc3)c2)cc1
InChIKey: MZOSWXFJVWNKHZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cell membranes after 180 mins
Measurement: Ki = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.54, ALogP 5.82, HBA 4, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CC(C)CCOc1cccc2occ(CN(CCO)C(=O)Nc3ccccc3)c(=O)c12
InChIKey: IPWUUAKOYVEDSG-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 4.24, HBA 5, HBD 2, PSA 92.01, QED 0.54
Compound (SMILES): Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1
InChIKey: ZPDXQLPRRAIZEG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 9.21 nM (pChEMBL 8.039999961853027)
Descriptors: MW 469.48, ALogP 4.61, HBA 7, HBD 1, PSA 91.04, QED 0.41
Compound (SMILES): CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3ccncc3)nc21
InChIKey: XNJPZPJZLJYGEZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.47, ALogP 3.98, HBA 9, HBD 0, PSA 100.09, QED 0.4
Compound (SMILES): COc1cc2nc(N(C)CC3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: GDWIBPWOSOTLGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.59, ALogP 4.17, HBA 7, HBD 1, PSA 62.75, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2cc(C(N)=O)c(=O)oc2C1
InChIKey: QWSJDAHPQJMHTH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(Edans)-NH2 as substrate after 30 mins by fluorescence assay
Measurement: Ki = 393000 nM (pChEMBL 3.4100000858306885)
Descriptors: MW 235.24, ALogP 0.89, HBA 4, HBD 1, PSA 90.37, QED 0.78
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: MEXKJXMFBKRTPP-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 460.46, ALogP 3.07, HBA 6, HBD 1, PSA 87.12, QED 0.59
Compound (SMILES): Cn1ccc2cc(-c3c/c(=N\O)c4ccccc4o3)ncc21
InChIKey: WDWLYJIZBCWKLU-CPNJWEJPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 291.31, ALogP 3.28, HBA 5, HBD 1, PSA 63.55, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3C)c(NC)n2)ccc1C
InChIKey: AFFAEAYTDPVNHJ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 2562 nM (pChEMBL 5.590000152587891)
Descriptors: MW 579.62, ALogP 5.24, HBA 9, HBD 5, PSA 155.6, QED 0.17
Compound (SMILES): CCc1nc(N)cc(C)c1-c1cccc2c(C)c[nH]c12
InChIKey: ISWUQAZSTFQQSL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 265.36, ALogP 3.99, HBA 2, HBD 2, PSA 54.7, QED 0.74
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc12
InChIKey: RBFVQMZQKLKXRQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.22, ALogP 4.08, HBA 7, HBD 0, PSA 116.72, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: KDTYLCPDNDPYEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.96, ALogP 2.63, HBA 9, HBD 2, PSA 113.35, QED 0.55
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3cccnc3)cc2)nc2ccccc21
InChIKey: BPXHAJNTGDLWNI-PCLIKHOPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 9586 nM (pChEMBL 5.019999980926514)
Descriptors: MW 379.42, ALogP 3.5, HBA 5, HBD 1, PSA 72.17, QED 0.33
Compound (SMILES): CO/N=C(/C(=O)OC)c1ccccc1COc1cccc(OCc2ccccc2)c1
InChIKey: AXIYHWWRLKCSJB-WJTDDFOZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha (unknown origin) transcriptional activity expressed in human HCT116 cells by HRE luciferase reporter gene assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 405.45, ALogP 4.37, HBA 6, HBD 0, PSA 66.35, QED 0.3
Compound (SMILES): C=C[C@H]1CN(Cc2ncccc2F)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XEFQEPYPQOXJCK-DLPLYFIVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 498.41, ALogP 4.28, HBA 4, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC1)OC2(C)C(C)(C)C#N
InChIKey: IJAPOFFXYWJTLR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 3775 nM (pChEMBL 5.420000076293945)
Descriptors: MW 580.05, ALogP 7.9, HBA 5, HBD 1, PSA 77.83, QED 0.27
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: MKVLTWPKSBOTOH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 535.65, ALogP 4.18, HBA 8, HBD 4, PSA 141.48, QED 0.15
Compound (SMILES): O=C(NO)c1ccc(CNc2ccc3ncccc3c2)cc1
InChIKey: WODRYNZJWDGYIT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2C(F)(F)F)C1
InChIKey: KHCMVIHRDMAXLD-CZUORRHYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 403.4, ALogP 4.35, HBA 4, HBD 0, PSA 66.22, QED 0.76
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c3ccccc23)CC1
InChIKey: NONLPWIUZJIUNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.49, ALogP 3.52, HBA 6, HBD 0, PSA 54.78, QED 0.59
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CC2CCC2)C1
InChIKey: FNWYEQAFIMVQTL-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.46, ALogP 1.64, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C)CCCCC2
InChIKey: YCHDLRDUVKNJJG-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.49, ALogP 4.93, HBA 3, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(Br)cc3)cc2o1
InChIKey: XBQHFKZKJXERFF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 331.17, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(Cl)c2)CC[C@]314
InChIKey: PBRQXWSWSALGLI-JKKCREDMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 611.12, ALogP 4.03, HBA 7, HBD 1, PSA 109.52, QED 0.42
Compound (SMILES): CN1CCC(Oc2ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIKey: NAKRWHICVCPKFI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 475.61, ALogP 5.54, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)n(Cc2cccc3ccccc23)n1)N1CCC(Cc2ccccc2)CC1
InChIKey: PWADHJKCBLNXBG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.63, ALogP 6.55, HBA 4, HBD 1, PSA 58.36, QED 0.29
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccnnc4)cc3)c(N)c2c1C
InChIKey: LNKKGMZXHKDFEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 390.47, ALogP 3.28, HBA 7, HBD 2, PSA 106.68, QED 0.55
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cccc(OC(F)(F)F)c5)C4)c3)nc2n(CC)c1=O
InChIKey: NIFOWRVYKLNFMI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 545.52, ALogP 3.13, HBA 9, HBD 1, PSA 120.04, QED 0.36
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccnc(N3CCOCC3)n2)C1
InChIKey: CQJOWNCVBNJZFE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.31, ALogP 2.34, HBA 6, HBD 0, PSA 67.79, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1cccnc1
InChIKey: QVXIQXSLFQYPHA-GQCTYLIASA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 278.14, ALogP 4.28, HBA 2, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): CN(CC(N)=O)Cc1cccc(-c2cnc(N3CCOCC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: BUXWLKDWSXFTPV-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.42, ALogP 0.9, HBA 6, HBD 1, PSA 84.58, QED 0.84
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2
InChIKey: HOCOKOKYRFWIAT-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of GLP1 (7 to 36 residues) amide-induced cAMP accumulation after 90 mins by GloSensor cAMP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.39, ALogP 3.84, HBA 6, HBD 2, PSA 79.25, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCN1CCCCC1
InChIKey: VPSLKDXFDUXJBW-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 14480 nM (pChEMBL 4.840000152587891)
Descriptors: MW 394.52, ALogP 4.6, HBA 4, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): Cc1ccc(COc2cccc(/C=C/[N+](=O)[O-])c2)cc1
InChIKey: JHUBKUHUTXNGJN-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 269.3, ALogP 3.82, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(F)cc2)cn1
InChIKey: BPGCIZWBROSBMV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocyte microsomes using testosterone substrate by HPLC/MS/MS method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 471.39, ALogP 3.57, HBA 6, HBD 1, PSA 76.72, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: FHBZKZXRDXKXBH-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 547.62, ALogP 4.99, HBA 5, HBD 5, PSA 138.34, QED 0.17
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC
InChIKey: SUWGSOWBOQFQSH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 313.39, ALogP 2.84, HBA 6, HBD 3, PSA 78.94, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)[C@@H](C)CC
InChIKey: AJSWWDBSWUQXGP-CAPJHCRISA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1027.37
Compound (SMILES): O=C1Nc2ccc(F)cc2C1Cc1c[nH]c2ccc(F)cc12
InChIKey: WFBDZIFPFMLFJA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.29, ALogP 3.72, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(N[C@H]1COc2ccccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIKey: SFSNCVAFJZNLIM-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated with enzyme for 1 hr followed by ATP addition and measured after 5 hrs by ADP-Glo kinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.38, ALogP 1.52, HBA 5, HBD 3, PSA 109, QED 0.65
Compound (SMILES): C[C@@H]1CCN(C(=O)N2CCCC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: RONMOMUOZGIDET-HIFRSBDPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 342.45, ALogP 2.32, HBA 4, HBD 1, PSA 68.36, QED 0.91
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C4CC4)on3)c2)ncn1
InChIKey: YTBCGZKBFNSPHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 404.43, ALogP 3.89, HBA 8, HBD 2, PSA 107.1, QED 0.5
Compound (SMILES): COC(=O)CCCCCCNC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: NHUYSODNZDKZPM-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.66, ALogP 4.85, HBA 8, HBD 2, PSA 118.45, QED 0.25
Compound (SMILES): O=Cc1ccc(/C=C2\CCn3c2nc2cc(NCCCN4CCOCC4)c(F)cc2c3=O)cc1
InChIKey: LQRCEQHBJSNATF-XSFVSMFZSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 462.53, ALogP 3.43, HBA 7, HBD 1, PSA 76.46, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FPXMKXLCLHESMA-UGMMLAHXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1157.33
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: GGQAXNFSEUSJJE-HJWRWDBZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.88, ALogP 2.28, HBA 4, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC[C@@H](Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: DKYGIFMLRQPDFX-UHQGIZJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 787.98, ALogP 4.89, HBA 7, HBD 4, PSA 148.15, QED 0.12
Compound (SMILES): O=c1[nH]c(-c2ccco2)nc2ccccc12
InChIKey: CHGWPLSMDGRLPO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 212.21, ALogP 2.18, HBA 3, HBD 1, PSA 58.89, QED 0.67
Compound (SMILES): O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2cccc(Br)c2)cc1)c1ccccc1
InChIKey: JMAJGMQEWMAIHY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat GluN1A/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced channel current at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 488.36, ALogP 3, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): CCN(CC)Cc1cc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc(CN(CC)CC)c1O
InChIKey: HTEGNDDNGHEYPP-MXAYSNPKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 468.59, ALogP 4.71, HBA 7, HBD 1, PSA 71.47, QED 0.48
Compound (SMILES): CC(C)c1ccc(CCc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: IFZPWRPHQHHHAF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.4, ALogP 3.1, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): COc1ccc2c(Cc3cncc(C(=O)O)n3)c(-c3ccccc3)nn2c1
InChIKey: OVLDKUXVQHVONU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.37, ALogP 3.09, HBA 6, HBD 1, PSA 89.61, QED 0.59