lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: WHLBONTWDBOMRJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 479.94, ALogP 4.33, HBA 6, HBD 1, PSA 81.49, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)OCc2ccccc2)c(Cl)c1
InChIKey: XMWOTXDSFSRVMJ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation using 39nt-m6 A-ssDNA and 2OG incubated for 2 hrs by non-denaturing polyacrylamide electrophoresis method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 467.35, ALogP 7.37, HBA 5, HBD 1, PSA 64.36, QED 0.3
Compound (SMILES): CC[C@@H]1Cc2c(C)ccc(O)c2C(=O)O1
InChIKey: MNMABGXFHZKLEE-MRVPVSSYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.24, ALogP 2.19, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): COc1ccc(F)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)C(C)C.Cl
InChIKey: KPHXTURAAXKZCY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.64, ALogP 5.63, HBA 6, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: RNGCHLDYQVJQEB-CBIRETSDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1423.72
Compound (SMILES): NC(=O)c1c(F)ccc2[nH]c(C3CCCNC3)nc12
InChIKey: FVMQDUSAGYKSDQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 262.29, ALogP 1.27, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(F)c1
InChIKey: IHDKKAMJYUDKHR-UQSITJFBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris assessed as inhibition constant measured for 30 mins using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 472.56, ALogP 4.43, HBA 3, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): CC1(C)C[C@]2(CC[C@H](c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)CO1
InChIKey: PIZOKADQSHGMEZ-MIRVZWSXSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.56, ALogP 4.54, HBA 8, HBD 0, PSA 74.95, QED 0.6
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccc(F)cc5)cc4)C3=O)n(C)c2c1
InChIKey: SWIGYIFWXSKCSD-HKBQPEDESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 611.72, ALogP 6.61, HBA 6, HBD 0, PSA 87.98, QED 0.21
Compound (SMILES): CN1CCc2c(sc3ncnc(Nc4ccc(Cl)cc4)c23)C1
InChIKey: GLGRJDXRCNLFND-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 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 330.84, ALogP 4.08, HBA 5, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1
InChIKey: JSMUBXIHPGRJAW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 327.73, ALogP 4.33, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Nc1nccc(-c2ccc(Cl)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1
InChIKey: FMRVFJLVWSVTDX-RPPGKUMJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 391.86, ALogP 4.48, HBA 5, HBD 2, PSA 93.26, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCCC4)c(C)c3)oc2c1
InChIKey: CIXOVXOKOCSGBG-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in poly(I:C)-stimulated human SAECs TLR3-inducible CIG5 gene expression pre-incubated for 24 hrs before poly(I:C) stimulation for 4 hrs by qRT-PCR analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 453.54, ALogP 3.93, HBA 7, HBD 1, PSA 81.37, QED 0.55
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: VOQPJMGPHUWKCT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 86.84 nM (pChEMBL 7.059999942779541)
Descriptors: MW 561.33, ALogP 2.98, HBA 11, HBD 2, PSA 159.22, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: WCUUUJKXKCBPLI-SEUGKKHZSA-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 3399.09
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CCN(C(C)=O)CC4)cc3)ncc2F)c1
InChIKey: YCWJCNZZZAJDOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 595.73, ALogP 4.79, HBA 9, HBD 3, PSA 111.72, QED 0.17
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(N5CC(CN6CCN(C)C(=O)[C@H]6C)C5)cc4)CC3)nn12
InChIKey: CMTDMZJANWDWNO-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 504.64, ALogP 2.12, HBA 9, HBD 0, PSA 82.34, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NC(CCCCNC(=N)N)C(=O)N2
InChIKey: IRHUYXHHUGYIFX-YUNVVKSBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1646.97
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(C#N)cc3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: LMOIQLXOGZDGRD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 440.47, ALogP 2.43, HBA 9, HBD 3, PSA 129.14, QED 0.42
Compound (SMILES): CC1=C(c2cccc(O)c2)[C@H](c2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: ALTJYQVCHLWYOS-WLPMYCRGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 489.59, ALogP 6.22, HBA 5, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: WWRMGEDPNSSUKN-GLRZTSSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.94, ALogP 5.75, HBA 5, HBD 2, PSA 100.99, QED 0.38
Compound (SMILES): NC(=O)c1ccc(-c2cncc(-c3ccccc3)c2)cc1
InChIKey: QIWZUYUZWKDESI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 274.32, ALogP 3.51, HBA 2, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): Cc1c(C(=O)NCc2ccc(S(C)(=O)=O)nc2)cnn1-c1ccc(Cl)c(Cl)c1
InChIKey: RJVVUUKZPLAIFJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 439.32, ALogP 3.22, HBA 6, HBD 1, PSA 93.95, QED 0.66
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: CIIFCTJMDDNXQH-KUMIWLGSSA-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 1660.92
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(OC(F)(F)F)cc4)CC3)n[nH]c2N1
InChIKey: BHJTWMNSYBUSEV-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.37, ALogP 3.78, HBA 5, HBD 3, PSA 90.48, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(O)cc1
InChIKey: WCRKVDUOLHLLNM-LHHJGKSTSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.83, ALogP 5.52, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCCCCNC1=O
InChIKey: XVJWNQBTFYUMOS-VWYPKUQYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 529.77, ALogP 4.81, HBA 4, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): O=C(Nc1cc2cccccc-2n1)/C(=C/c1ccccc1)c1ccccc1
InChIKey: PMAUMCDFZJBDIE-LTGZKZEYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human MOLT4 cell-derived PDE10A using [3H]cAMP as substrate measured after 2 hrs in presence of rolipram/milrinone by topcount method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 350.42, ALogP 5.37, HBA 2, HBD 1, PSA 41.99, QED 0.4
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1C
InChIKey: YLOHJKDGIPTGKQ-XNFLFYSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 750.8, ALogP 4.32, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): Cc1cccc(C)c1[Te]Cc1ccc(S(N)(=O)=O)cc1
InChIKey: NKXDXPNIZYCLCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 402.97
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccccc5)cc4)c12)CCC3
InChIKey: WYYWEDVBSXWPFS-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 383.46, ALogP 3.67, HBA 5, HBD 2, PSA 85.83, QED 0.56
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: GWQNUWBDOCICJI-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human C-terminal His10-tagged BACE1 using Mca-SEVNLDAEFRK(Dpn)RR-NH2 as substrate measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 4.16, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: ZRVKKQHKSZAKHM-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 716.66, ALogP 3.18, HBA 8, HBD 4, PSA 179.38, QED 0.14
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cccc(Cl)c1.Cl
InChIKey: JWONIASAOUWOBP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 438.02, ALogP 5.85, HBA 2, HBD 2, PSA 48.13, QED 0.37
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc1
InChIKey: IIFXOEHKSRCLRR-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.41, ALogP 2.42, HBA 5, HBD 1, PSA 92.36, QED 0.69
Compound (SMILES): CCn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1
InChIKey: QTSKVQLIRGIGDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.54, ALogP 4.18, HBA 7, HBD 2, PSA 94.97, QED 0.39
Compound (SMILES): COc1cccc(-c2nc(NCc3cccc(/C=C/C(=O)NO)c3)cc3c2[nH]c2ccccc23)c1
InChIKey: OFYHDTYBZYOAHQ-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 464.53, ALogP 5.52, HBA 5, HBD 4, PSA 99.27, QED 0.14
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2ccc3cc(COc4ccc(CNCCNC(C)=O)c(OCc5cncc(C#N)c5)c4)ccc3c2)cc1OCc1cncc(C#N)c1
InChIKey: HWEQGAKVQQFNLS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 832.96, ALogP 6.14, HBA 12, HBD 4, PSA 192.54, QED 0.06
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4cncn4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: FTYONMXGVZWIBN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 452.48, ALogP 2.17, HBA 9, HBD 1, PSA 112.52, QED 0.4
Compound (SMILES): CSc1ccc(OC2(C)CCN(CC3CC3)C2)cc1
InChIKey: NBLYVOKOJMLIRY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 277.43, ALogP 3.66, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cn1nc(-c2ccccc2Cl)c2c3cc(F)cc(F)c3nnc21
InChIKey: JMVKQPJFAFIGHI-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 His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 330.73, ALogP 4.12, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O)cc1
InChIKey: MCAZPWRSLXZDRY-QVOFHFLQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1722.07
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C(F)(F)F
InChIKey: XEUNKMPLFQWICO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 507.52, ALogP 4.77, HBA 6, HBD 0, PSA 71.45, QED 0.4
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(Oc3ccccc3)cc2o1
InChIKey: POYJKDDXZVTNAE-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 267.28, ALogP 3.04, HBA 4, HBD 1, PSA 65.46, QED 0.79
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4ccccc4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: ZGFZEUQTWZGDLW-GHINOQSISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at mouse delta opioid receptor-1 expressed in CHO cell membranes assessed as inhibition of DPDPE-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 384.48, ALogP 2.86, HBA 6, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2I)cc1
InChIKey: UCBNIVFIPPVRSX-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 673.94, ALogP 6.32, HBA 4, HBD 3, PSA 111.73, QED 0.13
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: NFFWBVFVSUHDAG-CMDQHSSCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2958.59
Compound (SMILES): O=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: FBJGDDQSQUOPNR-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 524.93, ALogP 5.62, HBA 6, HBD 2, PSA 96.36, QED 0.19
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)/C=C/c1ccccc1
InChIKey: JSSDGTGEUJNBDG-WFYKWJGLSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 361.44, ALogP 4.95, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CC(=O)CC(=O)c1c(O)c2c(=O)oc3ccc4ccccc4c3c2oc1=O
InChIKey: LAFOLLTVZFAXME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 364.31, ALogP 2.92, HBA 7, HBD 1, PSA 114.79, QED 0.26
Compound (SMILES): COc1cccc(OC(=O)COC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: SNDTXEURVYJLEA-JXMROGBWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition and further incubated for 20 mins by microplate reader assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 328.32, ALogP 2.56, HBA 6, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2cccs2)nc2ccccc12
InChIKey: OLIDIZMMDSEANI-ZHACJKMWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 338.48, ALogP 4.23, HBA 5, HBD 1, PSA 41.05, QED 0.65
Compound (SMILES): Clc1ccc(/C=C(/Cn2ccnn2)c2ccc(Cl)cc2)cc1
InChIKey: WFOVOZCQPARZGI-PTNGSMBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 330.22, ALogP 4.83, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CC[C@H](N(C)C)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1cc2cn(C)nc2cc1F
InChIKey: HRJKSLAMWDUOAR-IBGZPJMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.53, ALogP 3.66, HBA 7, HBD 0, PSA 82.98, QED 0.44
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CCC1
InChIKey: POHUKMIUKAFPEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.43, ALogP 4.61, HBA 7, HBD 1, PSA 87.5, QED 0.53
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cc4ccccc4o3)ccc21.O=C(O)C(F)(F)F
InChIKey: UXSXCPOKPQVIQX-DUZWKJOOSA-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 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 511.62, ALogP 4.83, HBA 5, HBD 3, PSA 108.8, QED 0.34
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1F)C1CCCC1
InChIKey: YZTIERPFYXXKJM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.99, ALogP 6.78, HBA 3, HBD 2, PSA 79.29, QED 0.36
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ccc(Cl)cc2)c1
InChIKey: YDMOXQFXDKRCSO-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.86, ALogP 3.63, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: YXESXLYKZKCWFJ-LJQANCHMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human full length recombinant His-tagged ABL1 expressed in baculovirus infected Sf9 insect cells using tyrosine 2 peptide as substrate preincubated for 1 hr measured after 2 hrs in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CC1CCC(c2ccc(O)cc2)CC1
InChIKey: NLMVQZFBRACNBU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 190.29, ALogP 3.69, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): Oc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1
InChIKey: ZRCMYKLGYHVJGO-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 270.34, ALogP 1.92, HBA 5, HBD 1, PSA 54.18, QED 0.91
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)cc1
InChIKey: FBBDOLGUFRJFPZ-SAPNQHFASA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 9.78 nM (pChEMBL 8.010000228881836)
Descriptors: MW 477.63, ALogP 5.12, HBA 4, HBD 2, PSA 88.16, QED 0.28
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C)nn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: JKRWCQHQAJZOHK-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.48, ALogP 2.43, HBA 8, HBD 3, PSA 125.97, QED 0.56
Compound (SMILES): Cc1c(S(=O)(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccccc12
InChIKey: QAHGCCVVFILKIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.54, ALogP 3.99, HBA 3, HBD 2, PSA 65.2, QED 0.66
Compound (SMILES): CCCC(=O)O[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: HKUPZCLWBVDYRG-MZSJJGOWSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 524.71, ALogP 5.68, HBA 6, HBD 0, PSA 80.36, QED 0.39
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1N1CCN(CC(=O)Nc2n[nH]c3ncccc23)CC1
InChIKey: LEMLONYYHOVZFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.51, ALogP 2.44, HBA 8, HBD 2, PSA 116.34, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc5ccccc45)ccc3o2)cc1)c1ccc(Cl)s1
InChIKey: LDXXAJNFRZDMIC-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 596.11, ALogP 6.96, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): COC(=O)c1sccc1NC(=O)CCCCN1CCN(c2ccccc2)CC1
InChIKey: SEBQWZLFEJZSOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki = 7.54 nM (pChEMBL 8.119999885559082)
Descriptors: MW 401.53, ALogP 3.47, HBA 6, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)cc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIKey: IQLHWBCBQVMSIT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.6, ALogP 5.23, HBA 7, HBD 2, PSA 89.78, QED 0.35
Compound (SMILES): O=C(NCc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1)c1csc2nc[nH]c(=O)c12
InChIKey: YAZIJYZAXZGNNM-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 448.59, ALogP 3.97, HBA 5, HBD 3, PSA 86.88, QED 0.53
Compound (SMILES): COc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-c2ncccn2)c1
InChIKey: NAZYKBWXMCHEDM-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 402.41, ALogP 1.91, HBA 6, HBD 2, PSA 110.28, QED 0.61
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BRDVSVBMDXTMII-DFZYYHQFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 830.23, ALogP 9.02, HBA 6, HBD 4, PSA 132.96, QED 0.12
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)cccc1F
InChIKey: MFZGUIPZCOVDSG-XNMGPUDCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 689.67, ALogP 4.6, HBA 8, HBD 4, PSA 184.71, QED 0.05
Compound (SMILES): OC1Cc2ccccc2CCC1NCCCc1ccccc1
InChIKey: IFJVFMCGZBPZGR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 295.43, ALogP 3.13, HBA 2, HBD 2, PSA 32.26, QED 0.66
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@@H](OC)C4)cc23)CC1
InChIKey: JPWQBXUIRBWWIL-JOCHJYFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.61, ALogP 5.12, HBA 6, HBD 0, PSA 50.72, QED 0.51
Compound (SMILES): Cc1ccc(-c2csc3ncn(CC(=O)Nc4cccc5ccccc45)c(=O)c23)cc1
InChIKey: MSKRGYINDJLQDP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.51, ALogP 5.23, HBA 5, HBD 1, PSA 63.99, QED 0.43
Compound (SMILES): COc1ccc(CN2CCN(c3nc4cnc(N5CCOCC5)cc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: CFXCQJNFMFNCSV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 493.59, ALogP 2.91, HBA 9, HBD 1, PSA 78.88, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2cc(F)c(Oc3ccccc3)cc2F)CC1
InChIKey: HVMAOPSGZLQIEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.5, ALogP 4.63, HBA 6, HBD 2, PSA 93.37, QED 0.49
Compound (SMILES): Cl.c1ccc(CCN2CCCc3[nH]c4ccccc4c3C2)cc1
InChIKey: YFJGSHHXRNGKCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 290.41, ALogP 4.16, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc([C@H](C)NC(=O)OC(C)(C)C)o3)CCCC(C)(C)[C@@H]1CC2=O
InChIKey: POYUTXDVSSPRFC-FKCANTEZSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.64, ALogP 5.89, HBA 8, HBD 3, PSA 134.78, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: WHIXVXCBZHNWBI-SVGOQGNESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2649.09
Compound (SMILES): CC(C)Cn1cc(NC(=O)NC2CC2)c2ccccc2c1=O
InChIKey: ZPONDIILYTVOSR-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 299.37, ALogP 2.94, HBA 3, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: NHSYUWVAOIARQR-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.9, ALogP 1.39, HBA 5, HBD 2, PSA 115.89, QED 0.69
Compound (SMILES): O=C(OC[C@@H]1CO1)c1cccc2c(=O)c3ccccc3[nH]c12
InChIKey: ZRIKPWLZQORDHP-JTQLQIEISA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase assessed as inhibition constant by UV-Vis spectra based Benesi Hilebrand equation analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 295.29, ALogP 2.24, HBA 4, HBD 1, PSA 71.69, QED 0.46
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCOC(=O)CCCCCNC(=O)OC(C)(C)C)cc1
InChIKey: TXFJVXIBQVFCLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R in HEK293 cell membranes after 60 mins liquid scintillation analysis
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 710.7, ALogP 7.66, HBA 8, HBD 2, PSA 114.79, QED 0.11
Compound (SMILES): CCCOc1cc(F)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: HZQDBKLKPICXSR-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 370.38, ALogP 2.38, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): Cc1ccc(N2C(=O)/C(=N\Nc3cn[nH]c(=O)c3Cl)c3ccccc32)cc1
InChIKey: JPPWPKOMBYBHNZ-QJOMJCCJSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 14070 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.81, ALogP 3.23, HBA 5, HBD 2, PSA 90.45, QED 0.68
Compound (SMILES): CCCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c(OCCO)c1
InChIKey: RJERVODZSCACGJ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 34.94 nM (pChEMBL 7.460000038146973)
Descriptors: MW 510.64, ALogP 3.63, HBA 8, HBD 3, PSA 119.92, QED 0.39
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: CUBHHKRMIJNNFB-UWJYYQICSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-fused PLD2 (unknown origin) expressed in HEK293 cells by cellular assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.54, ALogP 3.42, HBA 3, HBD 3, PSA 77.23, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(F)cn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIKey: NYDWXLPQKNNOER-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full length N-terminal FLAG-tagged PRMT5 (unknown origin)/MEP50 (unknown origin) expressed in baculovirus infected Sf21 insect cells using H4(1-21) peptide SGRGKGGKGLGKGGAKRHRKV as substrate measured after 25 minutes in the presence of [3H]SAM by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.33, ALogP 0.78, HBA 8, HBD 4, PSA 126.65, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)c3cc(=O)n(O)c(=O)[nH]3)cc2)cc1
InChIKey: ZARKNAMTEWSLBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.32, ALogP 1.98, HBA 5, HBD 2, PSA 92.16, QED 0.57