lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2nccc(-n3ccnc3)n2)CC1
InChIKey: NBDUPSWRWUBYDX-HAQNSBGRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 301.35, ALogP 1.35, HBA 6, HBD 1, PSA 81.93, QED 0.92
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n12
InChIKey: JLMPCYAXPIEYPK-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.35, ALogP 2.58, HBA 6, HBD 1, PSA 77.63, QED 0.72
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2C[C@H](O)C2)s1
InChIKey: WQFCGEYFBLKZDT-XYPYZODXSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 447.9, ALogP 3.12, HBA 9, HBD 2, PSA 119.35, QED 0.55
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
InChIKey: CCOPILDPEARBMO-LOXJIAFCSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Induction of ePL tagged degradation of CaMKK2 (unknown origin) expressed in HEK292T cells incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 875.1, ALogP 8.22, HBA 10, HBD 4, PSA 183.94, QED 0.07
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCC4(CCOC4)CC3)CC2)n1
InChIKey: FKJYCCSJJBXQNM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki = 2154 nM (pChEMBL 5.670000076293945)
Descriptors: MW 453.59, ALogP 3.21, HBA 7, HBD 0, PSA 84.59, QED 0.69
Compound (SMILES): Cl.Clc1cccc(CNc2cc(N3CCNCC3)nc3ccccc23)c1
InChIKey: ZAXHBLNPGSMCDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.87, ALogP 3.91, HBA 4, HBD 2, PSA 40.19, QED 0.75
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2s1)c1ccc(Br)cc1
InChIKey: ZBUSCVVVXGZOOI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.35, ALogP 4.7, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Br)cc1)C1CCCN(c2ncnc3nn(-c4ccc(Br)cc4)cc23)C1
InChIKey: ZOYOSXSKEOBXQK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 570.29, ALogP 4.87, HBA 6, HBD 1, PSA 75.94, QED 0.37
Compound (SMILES): COC(=O)Cn1cc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)c2ccc(F)cc2)nn1
InChIKey: YVXJGGRCDIEJGL-GGAORHGYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-RR-AMC as substrate assessed as inhibition constant preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 522.54, ALogP 1.46, HBA 9, HBD 2, PSA 148.23, QED 0.34
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](F)C[C@H]1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZKRZZKIVIDSCSL-VTIYRKAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 670.9, ALogP 5.19, HBA 7, HBD 1, PSA 72.02, QED 0.2
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)nc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: FMKODSDKUDWVOI-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 440.46, ALogP 3.39, HBA 9, HBD 3, PSA 115.8, QED 0.38
Compound (SMILES): O=C(NCC(O)CNCc1cccc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: ZBDLPSZZKVJYPT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 442.48, ALogP 4.1, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc4c(c2F)OCO4)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: FMMMXDSGQZLEJD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 653.64, ALogP 4.82, HBA 10, HBD 2, PSA 116.06, QED 0.23
Compound (SMILES): Nc1c(/N=N/c2ccc(SSc3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
InChIKey: BENFHDMTDSACBP-ATXIYDNESA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of XCT (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 716.85, ALogP 9.28, HBA 12, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): Cc1cccc([C@H]2Nc3[nH]nc(C)c3[C@@H](O)[C@@H]2n2nnc3ccccc32)c1
InChIKey: DMDVIXRFMSMGCW-GUDVDZBRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.42, ALogP 3.21, HBA 6, HBD 3, PSA 91.65, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NCc4ccc(C#N)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: GUDCGYXTFRTWMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 587.08, ALogP 6.14, HBA 8, HBD 2, PSA 121.63, QED 0.2
Compound (SMILES): CC1SC(N2N=C(c3cc4ccccc4oc3=O)CC2c2ccc(N(C)C)cc2)=NC1=O
InChIKey: FEOVKQMOKOHEBM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.53, ALogP 4.03, HBA 7, HBD 0, PSA 78.48, QED 0.57
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNC)cc1
InChIKey: YIJGQOWOSSOLSW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 379.53, ALogP 4.34, HBA 6, HBD 2, PSA 68.76, QED 0.5
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)Nc1cccc2ccccc12
InChIKey: WWHBEMLAYWLQRZ-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.65, ALogP 4.45, HBA 8, HBD 4, PSA 158.19, QED 0.18
Compound (SMILES): CCN1CCC[C@H](Nc2nc3nc(-c4c(C)cc(Cl)c(F)c4O)ccc3o2)C1.O=C(O)C(F)(F)F
InChIKey: KLNJOVDKCSBFJX-YDALLXLXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in pyroptosis preincubated for 3 hrs followed by nigericin addition and measured after 1 hr by resazurin dye based microplate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 404.87, ALogP 4.59, HBA 6, HBD 2, PSA 74.42, QED 0.66
Compound (SMILES): COc1cccc(C(c2ccc(F)c(F)c2)N2CCN(c3cnccn3)CC2)c1O
InChIKey: CTIXWOQWTVBBJP-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 412.44, ALogP 3.38, HBA 6, HBD 1, PSA 61.72, QED 0.69
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc5c(c4)NC(=O)CC5)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: FMVMSFDIOYUIGL-CMCWBKRRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.51, ALogP 0.56, HBA 11, HBD 5, PSA 182.44, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3C(F)(F)F)c(C(F)F)nc12
InChIKey: FWLANBWIZZMUHP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 572.32, ALogP 6.97, HBA 5, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): Cc1cc(F)ccc1-c1noc(C2CCCN(c3ccc(F)cc3)C(=O)C2)n1
InChIKey: MLBQKMFJEBSJNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 3303.7 nM (pChEMBL 5.480000019073486)
Descriptors: MW 383.4, ALogP 4.62, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): CC(C)c1ccc(Oc2cccc(CCc3cn4c(n3)[C@H](O)[C@@H](O)[C@H](O)[C@H]4C(=O)O)c2)cc1
InChIKey: DWIXVCQOLAPTMR-GSPCLOLRSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryptate as substrate pre-incubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based HTRF assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 452.51, ALogP 2.98, HBA 7, HBD 4, PSA 125.04, QED 0.43
Compound (SMILES): N#Cc1c(C2CCCC2)c2ccc(NCc3ccc(F)cn3)cc2n(CC2CCCC2)c1=O
InChIKey: ZACDRXGBWRHLCR-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.55, ALogP 5.87, HBA 5, HBD 1, PSA 70.71, QED 0.52
Compound (SMILES): Cn1ncc2c(Nc3cccc(C(F)(F)F)c3)nc(NCC3(N)CC3)nc21
InChIKey: FYBJXSGHEHFLIY-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 377.37, ALogP 3.03, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): COc1cccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)c1
InChIKey: AYDMCDGZQXWLJX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 457.49, ALogP 2.62, HBA 8, HBD 4, PSA 150.18, QED 0.31
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(OCCN5CCOCC5)cn4)sc23)c(F)c1
InChIKey: AFBYRCBPMOJSTO-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 725.77, ALogP 6.94, HBA 11, HBD 1, PSA 117.04, QED 0.14
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)C[C@H](CCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)NC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: OKRADMZDWCYHHR-KDXMTYKHSA-O
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Binding affinity to N-terminal His-tagged full length recombinant human HSET assessed as dissociation constant incubated for 3 hrs in presence of 7 ug/ml of microtubules by fluorescence polarization assay
Measurement: Kd = 315 nM (pChEMBL 6.5)
Descriptors: MW 1140.4
Compound (SMILES): CC(C)(C)CNc1ncc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: HVIYLTQUILLFKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged recombinant full length human JNK1 expressed in baculovirus infected Sf9 insect cells using IPTTPITTTYFFFKKK as substrate incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 299.38, ALogP 2.78, HBA 5, HBD 3, PSA 92.93, QED 0.79
Compound (SMILES): C[C@@H]1/C(=C/C=C2C[C@@H](O)C[C@H](O)C2)CCC[C@H]1c1cccc(OCCC(C)(C)O)c1
InChIKey: HVLSHBWTHXMKND-WFSGLLSDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at Vitamin D receptor (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by TR-FRET assay
Measurement: EC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 414.59, ALogP 4.89, HBA 4, HBD 3, PSA 69.92, QED 0.62
Compound (SMILES): CCCCn1cc2cc(C(=O)Nc3ccc4[nH]c(CN5CCC[C@@H]5C)nc4c3)ccc2n1
InChIKey: BYQNNRGEPFEKOU-KRWDZBQOSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 430.56, ALogP 4.95, HBA 5, HBD 2, PSA 78.84, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(=O)O)c(OC)c3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: VPYJPMIFWSCXQC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.34, ALogP 6.1, HBA 8, HBD 2, PSA 115.69, QED 0.29
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1
InChIKey: YNKHVNYLFHHTSJ-FIBGUPNXSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.38, ALogP 3.87, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): O=C(c1ccc(O)cc1)n1ccc2cccnc21
InChIKey: UQBWVKQHQMHUDW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 238.25, ALogP 2.43, HBA 4, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(Cl)cc(Br)c1
InChIKey: FRLLBJFWKYRHBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 447.68, ALogP 3.72, HBA 7, HBD 2, PSA 111.86, QED 0.49
Compound (SMILES): C[C@@H]1CC2(C=Cc3ccc(Cl)cc3O2)CCN1
InChIKey: WWQAFRGVJVUFFT-IAPIXIRKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.74, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NC(=O)c4cc(F)c(Cl)c(F)c4)CC3)c2n1
InChIKey: VINPUJZJRCEBET-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.91, ALogP 4.01, HBA 5, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)C[C@@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
InChIKey: FVONQZQMUHLATI-VNUOQHPPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 600.73, ALogP 5.09, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: PUIUPDZARFUUHO-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.25, ALogP 4.12, HBA 6, HBD 2, PSA 113.7, QED 0.42
Compound (SMILES): CCn1cc(C(Cc2ccc(F)cc2)n2ccnc2)c2cc(C#N)ccc21
InChIKey: IAJUMDKVXDHWMU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.42, ALogP 4.7, HBA 4, HBD 0, PSA 46.54, QED 0.52
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: KREJTXVIQBJJQB-RNLGNXJRSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin) using biotinylated RNA (UCUGGACUAAA-biotin) and 3H-SAM as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation counter analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 543.56, ALogP 2.41, HBA 11, HBD 3, PSA 149.24, QED 0.3
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(N)c3ccccn3)nc21
InChIKey: YFACZQSKWNVRIM-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.42, ALogP 3.63, HBA 8, HBD 3, PSA 106.57, QED 0.43
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2cccc(C(N)=O)c2)c2c(N)ncnc21
InChIKey: GOHJWGPNYUIHCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 509.96, ALogP 4.17, HBA 9, HBD 2, PSA 143.42, QED 0.35
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)CC#N)n4)CCOCC3)nc2)n1
InChIKey: XXMHXSQXVVPVRI-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 524.56, ALogP 1.68, HBA 11, HBD 2, PSA 181.97, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: UGISTPKBCRPMAL-GFCCVEGCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 422.49, ALogP 1.2, HBA 7, HBD 3, PSA 143.49, QED 0.37
Compound (SMILES): COc1ccc(OCc2c(C)noc2C)c(C(=O)Nc2ccccc2OC)c1
InChIKey: GMWJOSLAOUWTEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 4.14, HBA 6, HBD 1, PSA 82.82, QED 0.66
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2c([nH]c3ccccc32)c(-c2ccc(Br)cc2)n1
InChIKey: GKLCUCZHEZLGNZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293 cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 509.41, ALogP 6.6, HBA 2, HBD 3, PSA 73.57, QED 0.25
Compound (SMILES): CCOC(=O)c1nc(NCc2cccnc2)c2c(-c3ccc(F)cc3)noc2n1
InChIKey: IPUGJIVJZGHOMU-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.38, ALogP 3.61, HBA 8, HBD 1, PSA 103.03, QED 0.5
Compound (SMILES): CC(C)(C)n1nc(-c2nc3cc(OC(F)(F)F)ccc3[nH]2)cc1-c1ccco1
InChIKey: IDWVLWFXNQLBDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 128.13 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.37, ALogP 5.34, HBA 5, HBD 1, PSA 68.87, QED 0.51
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: KYJFWJBSBHKSNV-ATVHPVEESA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.31, HBA 3, HBD 3, PSA 69.28, QED 0.59
Compound (SMILES): CCc1ncc(-c2ccccn2)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: QJXDUKHNEBJWEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.51, ALogP 2.14, HBA 6, HBD 0, PSA 71.45, QED 0.77
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1ccc(Cc2ccncc2)cc1
InChIKey: LOXMLWHUIONWMI-UHFFFAOYSA-N
Target: Pachytene checkpoint protein 2 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q15645
Assay: Binding affinity to TRIP13 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 356.43, ALogP 3.23, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nccc(-c3ccccc3)c2=O)cc1
InChIKey: HLNAWHGNPQAJEZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.45, ALogP 3.79, HBA 5, HBD 2, PSA 90.01, QED 0.5
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCC2=O
InChIKey: VWUCWUANPHKMES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 473.56, ALogP 4.29, HBA 8, HBD 2, PSA 113.94, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIKey: QCLSDRFPXNGKKS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.43, ALogP 4.18, HBA 7, HBD 2, PSA 93.96, QED 0.49
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: HXCYSCKCGWJAGU-IBGZPJMESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 541.4, ALogP 4.1, HBA 8, HBD 2, PSA 134.13, QED 0.35
Compound (SMILES): c1cncc(-c2noc(-c3ccsc3)n2)c1
InChIKey: NEMJBUKRZVAVAJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 229.26, ALogP 2.86, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CN(C)CCn1ncc2cc([N+](=O)[O-])cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c21
InChIKey: CRWJMQUAGMPJHD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.51, ALogP 4.2, HBA 9, HBD 1, PSA 106.94, QED 0.29
Compound (SMILES): CCCn1c(NC(=O)c2cc(C)nn2C)nc2cc(C(N)=O)cc(OC3COC3)c21
InChIKey: YUIRNECGYADBEK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Competitive inhibition of 5-FAM labelled diABZI binding to recombinant wildtype human STING R232 variant C-terminal domain (139 to 378 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 10 mins by fluorescence polarization assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 412.45, ALogP 1.62, HBA 8, HBD 2, PSA 126.29, QED 0.61
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cncc(-c3ccn[nH]3)n2)CC1
InChIKey: XVJRZSVJWRBHCN-XYPYZODXSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 1.55, HBA 5, HBD 2, PSA 92.79, QED 0.89
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(CC(F)F)CC3)C2)cn(C)c1=O
InChIKey: NGIQGBOWHHETPK-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.62, ALogP 3.93, HBA 6, HBD 0, PSA 63.37, QED 0.5
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@H]1C(C)(C)[C@H]2CC[C@]1(C)C2.[Na+]
InChIKey: LDMRGIYMIDBUNG-PYTAYNTFSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.54, ALogP 7.01, HBA 5, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(Cc4ccccc4)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: QHEIMJONTDDZIV-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.63, ALogP 5.07, HBA 7, HBD 1, PSA 113.6, QED 0.33
Compound (SMILES): CN([C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: WAYRJLIMGRWJJU-GMQQYTKMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 636.78, ALogP 1.18, HBA 7, HBD 7, PSA 226.59, QED 0.07
Compound (SMILES): Cc1cccc(C(=O)N2CCc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)c1
InChIKey: ZMIFWWSGDNCPLC-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 495.63, ALogP 5.09, HBA 5, HBD 1, PSA 74.35, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccn2)CC1)c1n[nH]c2ccccc12
InChIKey: UFUHLGWYZKBMBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.48, ALogP 2.29, HBA 5, HBD 2, PSA 77.15, QED 0.62
Compound (SMILES): CC[C@@H](N)CNc1nc(NCc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIKey: DMOSFNSALMRPDN-CYBMUJFWSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 298.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 373.89, ALogP 3.09, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4ccccc4C3)cc2)[C@H]1NC(C)=O
InChIKey: JPXBXQYUGFIITR-ZGIBFIJWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 505.66, ALogP 4.2, HBA 5, HBD 3, PSA 90.9, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NIQIGNHEHFIPGG-ZIQFBCGOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 622.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.4, ALogP -1.77, HBA 8, HBD 5, PSA 150.31, QED 0.43
Compound (SMILES): COC(=O)[C@H](N)Cc1ccc(OC[C@@H](O)CNCC2COc3ccccc3O2)cc1
InChIKey: OZDNSEXMSBSOOY-DDPXNHEPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd < 0.1 nM (pChEMBL 10)
Descriptors: MW 416.47, ALogP 0.9, HBA 8, HBD 3, PSA 112.27, QED 0.49
Compound (SMILES): Nc1nnc(-c2ccco2)cc1N1CCCCC1
InChIKey: CYIOSXQKVMNEBD-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): Cc1cccc(-n2ncc3c(C(=O)NCCN4CCN(C)CC4)cc(-c4ccc5ccccc5c4)nc32)c1
InChIKey: BXJQFHHOHOPCBP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 504.64, ALogP 4.53, HBA 6, HBD 1, PSA 66.29, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3Cl)C2)nc1
InChIKey: OFLLPDPQISYRJB-LLVKDONJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.87, ALogP 1.78, HBA 5, HBD 3, PSA 117.42, QED 0.73
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: LRPOHOOPSDHHPW-JYRVWZFOSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.16, HBA 5, HBD 2, PSA 71.95, QED 0.82
Compound (SMILES): C1=NC=NC1CCC(c1ccccc1)c1ccccc1
InChIKey: JSBMIEAQBWLSLQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 14996.85 nM (pChEMBL 4.820000171661377)
Descriptors: MW 262.36, ALogP 4.08, HBA 2, HBD 0, PSA 24.72, QED 0.78
Compound (SMILES): N#Cc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: XXYXACHMDYSJNS-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 437.51, ALogP 3.28, HBA 8, HBD 2, PSA 112.51, QED 0.4
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: DHBZIZPTHFPYRA-SNVBAGLBSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of His-tagged human recombinant GRP78 expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.42, ALogP 2.6, HBA 5, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Cc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1cncnc1
InChIKey: SQGLQEOOUCUBAX-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 593.76, ALogP 5.16, HBA 9, HBD 1, PSA 124.76, QED 0.26
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: ONFFSANHYPZSAW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 10.41 nM (pChEMBL 7.980000019073486)
Descriptors: MW 385.55, ALogP 5.41, HBA 3, HBD 1, PSA 48.57, QED 0.65
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(C(F)F)c2)n2cnnc2)cc1
InChIKey: DDIUQVBYFXPWQP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4.395 nM (pChEMBL 8.359999656677246)
Descriptors: MW 420.4, ALogP 2.14, HBA 8, HBD 1, PSA 127.13, QED 0.62
Compound (SMILES): Cc1cccc(-c2ccc3c(C#N)c(O)c(C(=O)CCC(=O)O)nc3c2)c1
InChIKey: NRJXHGKKRZJQSS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human recombinant KDM5B assessed as decarboxylation of [1-14C] alphaKG by measuring 14CO2 release using H3K4me3 as substrate incubated for 1 hr
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 360.37, ALogP 3.84, HBA 5, HBD 2, PSA 111.28, QED 0.67
Compound (SMILES): Oc1ccc(-c2cccc3c2SC2C=CC=CC2S3)cc1O
InChIKey: WTSKVBMAJYCVQI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins with compound followed by substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 326.44, ALogP 4.83, HBA 4, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): COc1cccc(CC2NC(=O)CN(C)C2=O)c1I
InChIKey: NQZPINOEOHTCPR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.18, ALogP 0.8, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cn1ncc2c(NC3CC(C#N)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: DGEFGEPZTIJBRO-PXCJXSSVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.44, ALogP 2.19, HBA 8, HBD 3, PSA 117.47, QED 0.61
Compound (SMILES): N#Cc1ccc2c(S(=O)(=O)n3nc(Nc4ccc(C#N)c(C#N)c4)nc3N)cccc2c1
InChIKey: ZXADQUMQHAGXSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 440.45, ALogP 2.61, HBA 10, HBD 2, PSA 174.27, QED 0.48
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CNCCNC(C)=O
InChIKey: ZMXYQMUDRBHVCX-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 524.02, ALogP 4.47, HBA 7, HBD 2, PSA 90.94, QED 0.4
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCOC)c4)ccc32)cc1OC
InChIKey: WWTRFWLRGARRAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 449.51, ALogP 3.3, HBA 8, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): O=C1NC(NCc2cccnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CEWIXDGUKGVYDQ-NSIKDUERSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccccc2NCc2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: MKEDKOKZJIYFPD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 470.54, ALogP 6.97, HBA 4, HBD 1, PSA 33.73, QED 0.32
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: XSXPSRVXNRUBAO-HSNGWMLHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 740.71, ALogP 6.49, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): N=C(N)NNC(=O)Nc1c(F)cc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIKey: MDBJDQPFGYPCRJ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to N-terminal NDM-1 (unknown origin) extracted from Escherichia coli BL21 assessed as inhibition constant
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.39, ALogP 0.44, HBA 7, HBD 7, PSA 199.39, QED 0.2
Compound (SMILES): c1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)cn2)c2cn[nH]c2c1
InChIKey: KCWUGEXYOHTAQH-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 411.51, ALogP 4.01, HBA 6, HBD 2, PSA 75.83, QED 0.42
Compound (SMILES): O=C(NCc1cn2cc(CNC3CC34CCC4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: KBTJIMKWBLJLLZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 13.14 nM (pChEMBL 7.880000114440918)
Descriptors: MW 428.5, ALogP 2.3, HBA 7, HBD 2, PSA 92.8, QED 0.49
Compound (SMILES): Clc1ccc2c(c1)sc1nncn12
InChIKey: HBTRVOWZNDAHAF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 209.66, ALogP 2.6, HBA 4, HBD 0, PSA 30.19, QED 0.57
Compound (SMILES): COc1cc(-c2nc3ccccc3c3nc4ccccn4c23)cc(OC)c1OC
InChIKey: XAYLYDCVXNGOTL-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 385.42, ALogP 4.73, HBA 6, HBD 0, PSA 57.88, QED 0.45
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)Oc4ccc5ccccc5c4)CC[C@H]3[C@H]12
InChIKey: AKKBHWRDRAYMGY-DTFGZSHQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.75, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.31