lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N)c1ccccc1
InChIKey: YZIVBEJULMKRNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expressed in baculovirus infected sf9 insect cells measured for 1 hr in presence of fluorescein conjugate tracer by competitive fluorescence polarization assay
Measurement: Kd = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 387.43, ALogP 1.36, HBA 8, HBD 3, PSA 149.23, QED 0.61
Compound (SMILES): Cc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc12
InChIKey: BXTRFSPRTKFWOI-MHZLTWQESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human full length GCGR transfected in HEK293 cells assessed as reduction in glucagon-induced cAMP response by LANCE TR-FRET assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 572.03, ALogP 7.52, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): O=C1Nc2ccc(OCCc3ccc(F)cc3)cc2C1=O
InChIKey: HLNQCKYPVCWDIS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 285.27, ALogP 2.58, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCCC(=O)NCc1ccc(F)c(OC)c1
InChIKey: WAAGETXJKVFISA-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 225.26, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: QUYLCFAICAVDOQ-FMKFNXTESA-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 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1899.2
Compound (SMILES): O=C(O)C1(Nc2nc(-c3ccncc3)nc3cnccc23)CCC1
InChIKey: SSJDFYPBHPQTFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 321.34, ALogP 2.51, HBA 6, HBD 2, PSA 100.89, QED 0.76
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIKey: ZRYMWBZVLNRNSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 567.78, ALogP 7.03, HBA 7, HBD 3, PSA 96.76, QED 0.16
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCN(c4cnccn4)CC3)c1)C2=O
InChIKey: WEQXBZKVHWVNHQ-ZHZULCJRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 455.47, ALogP 2.15, HBA 7, HBD 1, PSA 118.72, QED 0.6
Compound (SMILES): COc1ccc(N(Cc2ccc(F)cc2)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: SKNVJEZUCGHGRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.64, ALogP 4.28, HBA 6, HBD 2, PSA 69.31, QED 0.29
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(Cl)cc(C)cc21
InChIKey: ZYANNIJPGJSKFT-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.89, ALogP 5.3, HBA 3, HBD 1, PSA 38.05, QED 0.52
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5cccnc5)C4)cc3n2)cc1Cl
InChIKey: OLKMVBVWCTXXAO-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 463.97, ALogP 4.44, HBA 7, HBD 1, PSA 63.92, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2cccnc2SC3)cc1
InChIKey: LUUNQFGVWSPBGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human KDR incubated for 1 hr using Tyr1 substrate by fluorimetry based Z'-LYTE-Tyr1 Peptide assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 322.39, ALogP 3.9, HBA 6, HBD 1, PSA 59.93, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)sc2cc([N+](=O)[O-])ccc21)c1c[nH]c2ccccc12
InChIKey: JYPKETXAOXMKHS-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 353.36, ALogP 3.34, HBA 6, HBD 1, PSA 98, QED 0.35
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCC(C)(C)C3)c2C)n1
InChIKey: HOQZRTMRWIOMEJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 315.38, ALogP 1.44, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): CC1=C2COC(=O)[C@H](CO)[C@H]2[C@H](O)C1
InChIKey: QRRJKZPKFWDJHK-FTLITQJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST tagged recombinant human PTP1B catalytic domain (1 to 321 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured every 5 mins for 30 mins
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 198.22, ALogP -0.15, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCCCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: IFDXFTKNMQBNBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 466.67, ALogP 5.91, HBA 5, HBD 1, PSA 53.01, QED 0.26
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(C(C)C)c1
InChIKey: XTKFBIRQBZNNKC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 3429 nM (pChEMBL 5.460000038146973)
Descriptors: MW 529.7, ALogP 8.23, HBA 4, HBD 1, PSA 72.47, QED 0.23
Compound (SMILES): CCCn1cc(-c2ccc(C(=O)N3CCNCC3)c(Cl)c2)n2cncc2c1=O
InChIKey: GRJONKCPKFROBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 399.88, ALogP 2.27, HBA 6, HBD 1, PSA 71.64, QED 0.73
Compound (SMILES): Cc1noc2c(F)cc(Nc3n[nH]c4ncccc34)cc12
InChIKey: CMKYFVFTNIFSHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 283.27, ALogP 3.29, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: NKOAIPBDCAOSAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 434.52, ALogP 2.72, HBA 5, HBD 3, PSA 114.18, QED 0.57
Compound (SMILES): CCCN(CCC)Cc1[nH]c(=O)[nH]c(=O)c1I
InChIKey: JWMFASAGPDWMGV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of recombinant human thymidine phosphorylase expressed in Escherichia coli Rosetta (DE3) cells using thymidine as substrate after 1 min by UV/visible spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.19, ALogP 1.29, HBA 3, HBD 2, PSA 68.96, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HAOPXYFUPPKWEG-BHGWPJFGSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 427.32, ALogP 5.79, HBA 6, HBD 0, PSA 62.68, QED 0.3
Compound (SMILES): COC(=O)Nc1ccn2cc(-c3cc(Cl)c(OC)cc3OC)nc2c1
InChIKey: REZOKIQRVDEUNG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 361.79, ALogP 3.85, HBA 6, HBD 1, PSA 74.09, QED 0.76
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCC(O)[C@@H]3CCCC[C@@H]23)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: HYLRIGDNRREPHI-RCSUXHFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of human full length N-terminal His-tagged/C-terminal FLAG tagged FKBP51 expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 692.89, ALogP 5.59, HBA 9, HBD 1, PSA 107, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)ccc1S(=O)(=O)NC(C)(C)C
InChIKey: DTIHWBMQLBPFGH-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.68, ALogP 4.32, HBA 4, HBD 3, PSA 104.37, QED 0.5
Compound (SMILES): c1ccc(C(CN2CCN(c3cnccn3)CC2)NCc2ccccn2)cc1
InChIKey: LOVBLJSWLYAHPR-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.49, ALogP 2.52, HBA 6, HBD 1, PSA 57.18, QED 0.69
Compound (SMILES): CCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: USWUHUMBTVHBPD-FUDKSRODSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 438.44, ALogP 4.48, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2CCOC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: PWAXMHLVXAJVJW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 389.5, ALogP 4.36, HBA 4, HBD 1, PSA 39.72, QED 0.58
Compound (SMILES): CCc1nc(-c2ncc(OC)cn2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1
InChIKey: AASLOEMOCBUITM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH-generating system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.55, ALogP 4.05, HBA 7, HBD 1, PSA 94.82, QED 0.36
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1OCc1ccccc1
InChIKey: HNMKHUDNWMUETF-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 307.35, ALogP 3.79, HBA 3, HBD 1, PSA 51.47, QED 0.75
Compound (SMILES): O=C(/C=C/c1cccc(O)c1O)OCCc1ccccc1
InChIKey: VOIMUUBLILODJY-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene formation preincubated for 5 mins followed by thapsigargin stimulation measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCCCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: RQIQIDJKSKEIDS-WIOJBUCHSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells co-expressing NF-kappaB-SEAP reporter gene measured after 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 4.445 nM (pChEMBL 8.350000381469727)
Descriptors: MW 2400.3
Compound (SMILES): CN1CC(CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O
InChIKey: XRGIYTXHLNRAGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 BD1 (49 to 170 residues) (unknown origin) using streptavidin-D2 biotinylated tetra-acetylated histone H4 peptide as substrate after 1.5 hrs by FRET assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.39, ALogP 1.8, HBA 3, HBD 1, PSA 54.34, QED 0.94
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCCC#Cc2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC)c(C(N)=O)cc23)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
InChIKey: CVFKSFVSLDSCBQ-ROZMQCGGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to human IRK4 using myelin basic protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 989.27, ALogP 6.2, HBA 10, HBD 6, PSA 223.18, QED 0.05
Compound (SMILES): FC(F)(F)c1nsc2cc(Nc3n[nH]c4ncccc34)ccc12
InChIKey: ANVSJEGVZCUEPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Metabotropic Glutamate Receptor Activity: In the first mode, a range of concentrations of the disclosed compounds are added to cells, followed by a single fixed concentration of agonist. If the compound acts as a potentiatior, an EC50 value for potentiation and a maximum extent of potentiation by the compound at this concentration of agonist is determined by non-linear curve fitting. If the compound acts as a noncompetitive antagonist, an IC50 value is determined by non-linear curve fitting. In the second mode, several fixed concentrations of the disclosed compounds are added to various wells on a plate, followed by a range in concentrations of agonist for each concentration of disclosed compound. The EC50 values for the agonist at each concentration of compound are determined by non-linear curve fitting. A decrease in the EC50 value of the agonist with increasing concentrations of the sample compound (a leftward shift of the agonist concentration-response curve) is an indication of the degree of mGluR4 potentiation at a given concentration of the sample compound. A decrease in the maximal response of the agonist with increasing concentrations of the sample compounds, with or without a rightward shift in agonist potency, is an indication of the degree of noncompetitive antagonism at mGluR4. The second mode also indicates whether the sample compounds also affect the maximum response to mGluR4 to agonists.
Measurement: EC50 = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 335.31, ALogP 4.33, HBA 5, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): Clc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccccc2)cc1Cl
InChIKey: SSDAREKBNWSBBZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.34, ALogP 6.62, HBA 1, HBD 1, PSA 19.03, QED 0.4
Compound (SMILES): CN(C)c1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: DHUJJAIACIXWTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 7396 nM (pChEMBL 5.130000114440918)
Descriptors: MW 308.34, ALogP 3.11, HBA 4, HBD 1, PSA 62.55, QED 0.81
Compound (SMILES): Clc1ccc(Nc2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1
InChIKey: DNFZDLXNEOBFPY-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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 406.94, ALogP 5.65, HBA 5, HBD 1, PSA 41.05, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2cccc(Br)c2)=N/OC2CCCCO2)cc1
InChIKey: OBCKJUBLSLEUBT-LHLOQNFPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 524.44, ALogP 2.9, HBA 6, HBD 2, PSA 120.08, QED 0.39
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(F)ccc(O)c1F
InChIKey: RJKVDZCQKDOADU-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 471.51, ALogP 5.43, HBA 5, HBD 2, PSA 83.47, QED 0.37
Compound (SMILES): O=C(CSC(=S)N1CCCCC1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: QRYCUSXBKIUASA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.56, ALogP 3.78, HBA 5, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): Cc1cccc2c1nc(C(O)(c1ccccc1)c1ccccc1)n2C
InChIKey: BUGDPRSOXUDEBL-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.42, ALogP 4.17, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): N[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)nc1
InChIKey: NKHNTAYDCXZLFL-IZLWQMGWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta2 nAChR expressed in Xenopus laevis oocytes after 4 to 5 days at -60 mV holding potential by patch clamp assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 222.72, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIKey: DMNLSMPOXXQXCR-ZXVJYWQYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 541.74, ALogP 6.04, HBA 5, HBD 4, PSA 105.06, QED 0.15
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(C(N)=O)c1OC
InChIKey: SHFGZSHVGYQOFV-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.41, ALogP 2.57, HBA 7, HBD 4, PSA 131.26, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCCc2ccc(Cl)cc2)C3)n(C)c1=O
InChIKey: OOVWJQCYDXLQQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)c(C)c1
InChIKey: NJBAUHJUIUPZKU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 509.59, ALogP 1.59, HBA 8, HBD 1, PSA 125.67, QED 0.45
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)C(=O)O)c(C)c1
InChIKey: KYNABGLMBKUXAX-ZCNNSNEGSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 915.67, ALogP 5.33, HBA 8, HBD 4, PSA 167.03, QED 0.14
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)N(C)C)ccc2n1C/C(F)=C/CN.Cl
InChIKey: KFXFAGIQHDFNHY-XHFAFUTOSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.59, ALogP 3.38, HBA 5, HBD 1, PSA 88.64, QED 0.57
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)c1
InChIKey: DCVTVEBYIOUTIV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 581.7, ALogP 5.41, HBA 8, HBD 0, PSA 97.63, QED 0.24
Compound (SMILES): CCCOc1ccc(NC(=O)N2CCCC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: REPXFOAYJKQZIR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 398.51, ALogP 3.98, HBA 4, HBD 2, PSA 87.32, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1CN1CCN(c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)CC1
InChIKey: NWPXJBNXDNMAFP-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 653.68, ALogP 4.33, HBA 9, HBD 1, PSA 102.8, QED 0.21
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](NCC3CCCCC3)CC2)O1
InChIKey: QANFZJPWWAIUST-NDVHGFDXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 343.51, ALogP 4.54, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): O=C1Sc2ccccc2C2=NCCCN12
InChIKey: YDKBMIFGWFISIE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.28, ALogP 2.36, HBA 3, HBD 0, PSA 32.67, QED 0.67
Compound (SMILES): CCC1(CC)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c21
InChIKey: MXDDGQISBMUTBZ-YSSMVSIISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 873.07, ALogP 8.92, HBA 9, HBD 4, PSA 183.87, QED 0.1
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1C
InChIKey: BLIZIYXWDANWKD-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 429.48, ALogP 3.53, HBA 7, HBD 2, PSA 104.29, QED 0.5
Compound (SMILES): CC[Te]CC(O)COc1ccc(S(N)(=O)=O)cc1
InChIKey: MCWIKVGGAIUHQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 188.1 nM (pChEMBL 6.730000019073486)
Descriptors: MW 386.93
Compound (SMILES): COc1ccc(C[C@H](N[C@H](c2ccccc2)C(F)(F)F)C(=O)NC2(C#N)CC2)cc1
InChIKey: YAQFGUSAMGFXMD-RBUKOAKNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.43, ALogP 3.67, HBA 4, HBD 2, PSA 74.15, QED 0.69
Compound (SMILES): CCOC(=O)CO/N=C1\c2ccccc2-c2nc3ccccc3nc21
InChIKey: BTJOSZCOBPWUOW-RELWKKBWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 333.35, ALogP 2.94, HBA 6, HBD 0, PSA 73.67, QED 0.42
Compound (SMILES): CSc1nc2ccc(S(=O)(=O)Nc3cccc4cccnc34)cc2s1
InChIKey: VJNLCZZAPNUMEC-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 387.51, ALogP 4.37, HBA 6, HBD 1, PSA 71.95, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccccc4)nn3)N2C1=O
InChIKey: PQQUWWCKZXWSKC-JSTXPWCMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR2/BIR3 domain (unknown origin)
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 557.7, ALogP 2.56, HBA 7, HBD 3, PSA 121.25, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: FANPYQPRSROCKC-PCZBOVPISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1693.98
Compound (SMILES): Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)[se]2)[se]1
InChIKey: IERKYJBVDMNGTL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.35
Compound (SMILES): NC(CN1CCN(C(=O)C2CCCO2)CC1)c1ccc(F)cc1
InChIKey: RBEIIFQOKOPRHP-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.4, ALogP 1.15, HBA 4, HBD 1, PSA 58.8, QED 0.9
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)cc1C
InChIKey: LXWRIYXQTGLHBN-DEOSSOPVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.53, ALogP 3.8, HBA 3, HBD 2, PSA 81.99, QED 0.54
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(-n4ccnc4C)cccc3s1)CCNC2
InChIKey: SMEKKTQBUPHLKV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 496.66, ALogP 3.73, HBA 9, HBD 3, PSA 93.1, QED 0.31
Compound (SMILES): O=C(O)Cn1c2ccccc2c2n[nH]c(=O)nc21
InChIKey: QCXGAVTUFVFJIT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate incubated for 1 min and measured up to 4 mins using 1% DMSO-dissolved compound by spectrophotometric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 244.21, ALogP 0.36, HBA 5, HBD 2, PSA 100.87, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CCSSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CFUZBHUFZBGLQN-RGYBHTAESA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of Eu-H3/15 from human RXFP3 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 2100.47
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)C)cc2)cc1
InChIKey: QUBGWHWVNUEIDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518 residues) assessed as recruitment of SRC-1-derived coactivator measured after 15 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.46, ALogP 3.78, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): COc1cc(=O)n2c(c1C(=O)NCC1CCCO1)CCC2
InChIKey: JMXKQOMKCWDMFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 292.34, ALogP 0.71, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: BEIFOQGYNJPYEP-YVHASNINSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 693.21, ALogP 0.02, HBA 7, HBD 8, PSA 241.28, QED 0.06
Compound (SMILES): COc1ccc(CCC(=O)Oc2ccc(/C=C/C(=O)O)cc2CC=C(C)C)cc1
InChIKey: IAGWXKGRCDLGHI-RIYZIHGNSA-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 394.47, ALogP 4.84, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1
InChIKey: PAMGRUFJDHRZSY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 495.6, ALogP 1.56, HBA 7, HBD 1, PSA 79.02, QED 0.68
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CO)N(O)C=O
InChIKey: PRLYADUAEJNIGW-QZTJIDSGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 431.49, ALogP 2.16, HBA 6, HBD 4, PSA 132.11, QED 0.13
Compound (SMILES): Cc1ccc2nc([C@H](Cc3ccc(C(=O)NC(C)C)cc3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: JWHNDKULDYVLMW-YTTGMZPUSA-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 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 601.71, ALogP 6.56, HBA 6, HBD 1, PSA 96.77, QED 0.19
Compound (SMILES): CCC(CC)Oc1ccc2cc(C(=O)NCC(O)(Cn3ccnc3)c3ccc(Cl)cc3Cl)c(=O)oc2c1
InChIKey: ONKPZOYTSRIEPU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using Luciferin-PPXE as substrate preincubated for 10 mins followed by NADPH addition measured after 15 mins by luminometric method
Measurement: IC50 = 251.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 544.44, ALogP 5.18, HBA 7, HBD 2, PSA 106.59, QED 0.27
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: AZFWXYXPBPHJBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 25550 nM (pChEMBL 4.590000152587891)
Descriptors: MW 621.75, ALogP 7.39, HBA 6, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): COc1cccc([C@H]2CC[C@H](C)N(Cc3ccc(N4CCN(C(C)=O)CC4)cc3F)S2(=O)=O)c1
InChIKey: CTHZPBGWPMMTSA-AVRWGWEMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 489.61, ALogP 3.56, HBA 5, HBD 0, PSA 70.16, QED 0.64
Compound (SMILES): C#CCN(Cc1ccc(Br)cc1)Cc1cc(C)no1
InChIKey: IGMOMAYVLQZHSE-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 319.2, ALogP 3.38, HBA 3, HBD 0, PSA 29.27, QED 0.79
Compound (SMILES): CCC(=O)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: OIGCPJQFJJKDPO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 414.56, ALogP 3.53, HBA 6, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N2CCc3sc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIKey: HHFHJTNECFJVEY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 489.64, ALogP 3.4, HBA 5, HBD 2, PSA 72.88, QED 0.56
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(Nc2cc[nH]n2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: VPKYSEMBENYVIK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 495.55, ALogP 6.04, HBA 6, HBD 3, PSA 103.76, QED 0.27
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCC(=O)NCc2nc3cc(F)ccc3c(=O)n2-c2ccccc2)CC1
InChIKey: GETYZZFUWBQSDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at 5-HT7 receptor (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 557.67, ALogP 4.53, HBA 7, HBD 1, PSA 79.7, QED 0.27
Compound (SMILES): COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)NC(C)(C)C)CC5)c5ccccc45)cc3C)cnn2c1
InChIKey: DEGODTVDGRTRCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 622.73, ALogP 5.65, HBA 8, HBD 3, PSA 134.89, QED 0.22
Compound (SMILES): O=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)N1CCC(N2CCCC2)CC1
InChIKey: HTYAVRPOZIMITI-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 374.4, ALogP 1.59, HBA 7, HBD 0, PSA 101.83, QED 0.59
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(CNS(=O)(=O)CC(F)(F)F)c3)ccc12)C1CC1
InChIKey: CJIAUJUVHMAHQC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged AAK1 kinase domain (31 to 396 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.46, ALogP 3.56, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): COc1ccccc1N1CCCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: BPCSDKZDBQJRAP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 6008 nM (pChEMBL 5.21999979019165)
Descriptors: MW 354.45, ALogP 2.37, HBA 5, HBD 1, PSA 61.46, QED 0.92
Compound (SMILES): Cl.NOC(c1ccccc1)c1cc(F)cc(F)c1
InChIKey: SGZWMBINNSEKQK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 235.23, ALogP 2.94, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JTPGTMRTXSMVAV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 551.51, ALogP 1.56, HBA 9, HBD 1, PSA 134.9, QED 0.4
Compound (SMILES): COc1ncc(F)cc1C(=O)Nc1ccc(C#N)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: IZAKUZYHGOUOFY-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.45, ALogP 4.07, HBA 7, HBD 1, PSA 100.37, QED 0.56
Compound (SMILES): Cc1ncncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: ZQPGPFMINAZKHQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 286.29, ALogP 3.41, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2[nH]c(N)nc2c1
InChIKey: URPJDHQMHWHBKN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 439.52, ALogP 4.11, HBA 6, HBD 3, PSA 108.1, QED 0.39
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(O)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: HPDFSDCWGIUIGY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 510.58, ALogP 1.71, HBA 8, HBD 3, PSA 144.39, QED 0.36