lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(N(CCc2ccc(O)c(Br)c2)n2cnnc2)cc1
InChIKey: ICZDTOOLNFBQNU-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 = 0.3597 nM (pChEMBL 9.4399995803833)
Descriptors: MW 384.24, ALogP 3.13, HBA 6, HBD 1, PSA 77.97, QED 0.73
Compound (SMILES): CC(C)c1cccc(CNc2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: MFDSVHJZYCCZPF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 342.45, ALogP 5.36, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): CCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: GRMMUCGQPJJECP-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 482.57, ALogP 3.12, HBA 8, HBD 2, PSA 136.06, QED 0.45
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cc(Cl)ccc3OC)nn2)cc1
InChIKey: XUBLPAZNPKXTRN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 357.8, ALogP 3.44, HBA 6, HBD 0, PSA 66.24, QED 0.65
Compound (SMILES): CC(C)(C)n1nc(-c2nc3ccccc3o2)cc1-c1ccco1
InChIKey: ZFGVDBXWGDFMHO-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 = 30.81 nM (pChEMBL 7.510000228881836)
Descriptors: MW 307.35, ALogP 4.71, HBA 5, HBD 0, PSA 56.99, QED 0.54
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CNC5)cc3OC)c12
InChIKey: DDPPXVBBVJBZOG-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 494.64, ALogP 3.07, HBA 10, HBD 4, PSA 136.03, QED 0.34
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3c(=O)o2)c1)c1ccc(Cl)cc1
InChIKey: LYCADXARDNNMCB-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.8, ALogP 4.76, HBA 4, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): COc1ccc(C2(NCCc3cn(Cc4cnc(C)nc4N)nn3)COC2)cc1
InChIKey: HCALBGKMHZNDBR-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 395.47, ALogP 1.07, HBA 9, HBD 2, PSA 113, QED 0.58
Compound (SMILES): Br.CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: WUQKOVZVFDXVOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Perkin elmer based spectrophotometer analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 625.79, ALogP 3.88, HBA 10, HBD 0, PSA 131.14, QED 0.09
Compound (SMILES): COc1cc(-c2cc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c(F)c3)n[nH]2)ccc1OCCN1CCOCC1
InChIKey: MMWLBCXYJKDWLH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 632.62, ALogP 6.07, HBA 8, HBD 3, PSA 126.77, QED 0.18
Compound (SMILES): NC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: UMTWXZNVNBBFLC-SHTZXODSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 399.37, ALogP 3.73, HBA 3, HBD 2, PSA 61.6, QED 0.79
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CNC(=O)c2ccc(F)c(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)c2)C(C)(C)C)cc1
InChIKey: OJCYPKZNPSJLGY-KQNJQULYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to full-length N-terminal His-tagged WDR5 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1016.13
Compound (SMILES): CC(=O)Nc1cc(Nc2cccc(S(C)(=O)=O)c2)c(-c2ccccn2)cn1
InChIKey: LKRZSJNSORSCQK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (561 to 860 residues) (unknown origin) by HTRF assay
Measurement: IC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 382.45, ALogP 3.25, HBA 6, HBD 2, PSA 101.05, QED 0.7
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc(Cl)cc1
InChIKey: ZRKPOOPDGHADLG-YADHBBJMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.97, ALogP 4.86, HBA 5, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccccc2OC(F)(F)F)nc2cc(O)c(O)c(O)c12
InChIKey: IFSWOVCBCRLOCY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 1798 nM (pChEMBL 5.75)
Descriptors: MW 354.24, ALogP 2.61, HBA 6, HBD 4, PSA 115.67, QED 0.53
Compound (SMILES): CCNc1cccc(Nc2c(CC)cc(C(=O)NC)cc2CC)n1
InChIKey: WHXRCSRVJKHRBS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by fluorescence polarization assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 326.44, ALogP 3.74, HBA 4, HBD 3, PSA 66.05, QED 0.72
Compound (SMILES): O=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-]
InChIKey: XALZTPPSODKXFJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in rat FRT cells
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 377.43, ALogP 4.65, HBA 5, HBD 0, PSA 75.81, QED 0.49
Compound (SMILES): O=C1CCCc2ccc(N3CCCC3)cc21
InChIKey: FDGZWWTVOHYPFJ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 215.3, ALogP 2.81, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCCn1cnnc1-c1cccc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3[nH]c2=O)n1
InChIKey: RENUPLILDMAHQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 460.42, ALogP 2.99, HBA 8, HBD 2, PSA 123.38, QED 0.46
Compound (SMILES): O=C(CN(Cc1ccc2ccccc2c1)Cc1ccco1)Nc1ccccc1
InChIKey: WBYIZYZEXAUULL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 370.45, ALogP 5.07, HBA 3, HBD 1, PSA 45.48, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: UGAJHTSPHACTLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 83.06 nM (pChEMBL 7.079999923706055)
Descriptors: MW 438.53, ALogP 4.19, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: KMAXRXQNMWZLJI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.69, ALogP 3.61, HBA 2, HBD 0, PSA 36.17, QED 0.64
Compound (SMILES): O=C(NC1CCOCC1)c1csc([C@H]2C[C@@H]2NCC2CC2)c1
InChIKey: QZNGFWQWWSECMG-GJZGRUSLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 320.46, ALogP 2.51, HBA 4, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): [O-][n+]1cccc(CCCc2ccc(Cl)cc2)c1
InChIKey: GAZGWEAGDVZAOP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 247.72, ALogP 3.15, HBA 1, HBD 0, PSA 26.94, QED 0.6
Compound (SMILES): NC1=NCC(c2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIKey: YHXWMEXRFSXVKK-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1073 to 1399 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by SPR analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 286.76, ALogP 3.98, HBA 3, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): CS(=O)(=O)N1CCCc2ccc(-n3cnc4ccc(-c5ccc(OCCCN6CCCC6)nc5)nc43)cc21
InChIKey: BGLQAFAEKNCHGS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 532.67, ALogP 4.06, HBA 8, HBD 0, PSA 93.45, QED 0.32
Compound (SMILES): Fc1cc(-c2nnc(C(F)F)o2)cc(F)c1Cn1nnc(-c2ccccn2)n1
InChIKey: GBULMIIXUVLONS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 391.29, ALogP 3.05, HBA 8, HBD 0, PSA 95.41, QED 0.48
Compound (SMILES): COc1cc(-c2cc(C(N)=O)ccc2SC)ccc1N
InChIKey: UZKDTGCBRHADMK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.37, ALogP 2.77, HBA 4, HBD 2, PSA 78.34, QED 0.67
Compound (SMILES): Cc1cc(=O)[nH]c2c1C(=O)C(NCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)=CC2=O
InChIKey: XNJHYFAIQOFIJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 240 sec by spectrophotometer based Ellman's method
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.94, ALogP 3.73, HBA 6, HBD 3, PSA 103.95, QED 0.5
Compound (SMILES): Nc1cc(Cl)c(Cl)cc1NC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1
InChIKey: XKYUSCRHUOFCGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 545.33, ALogP 5.33, HBA 5, HBD 5, PSA 142, QED 0.21
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1OC)CC2=O
InChIKey: HXYUOYQBJCJYOZ-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 = 4797.33 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.36, ALogP 3.43, HBA 6, HBD 0, PSA 63.22, QED 0.83
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cc(F)cc3[nH]ccc23)nc2c(S(C)(=O)=O)csc12
InChIKey: GBJGHBUHWJPODT-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 446.53, ALogP 3.61, HBA 7, HBD 1, PSA 88.18, QED 0.52
Compound (SMILES): Cc1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: JDKJMWFYBKZWNK-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.45, ALogP 4.34, HBA 6, HBD 2, PSA 101.9, QED 0.34
Compound (SMILES): NS(=O)(=O)Nc1ccc(Cc2n[nH]c(=O)c3ccccc23)c(F)c1
InChIKey: RSWDFPHBMQXSLN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 348.36, ALogP 1.27, HBA 4, HBD 3, PSA 117.94, QED 0.66
Compound (SMILES): COc1cc(Cl)ccc1COc1cccc(N2C=NN(Cc3nc4c(F)cc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: NHVHOBGAFKKBBL-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 595.03, ALogP 4.56, HBA 10, HBD 1, PSA 114.54, QED 0.28
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCCCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ATFNIKAGKLDHJX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 609.66, ALogP 4.01, HBA 11, HBD 1, PSA 132.43, QED 0.25
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OSGOJLTZPOYRFX-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 543.51, ALogP 4.56, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)C2C(=O)C(Br)(Br)[C@H]2S1(=O)=O
InChIKey: IVSKSGAQEYJXQI-KUNJKIHDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal SARS-CoV-2 Main protease expressed in Escherichia coli using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 5 mins followed by compound addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 480.17, ALogP 2.61, HBA 5, HBD 0, PSA 77.51, QED 0.49
Compound (SMILES): COc1nc(O[C@H]2CCCc3c(-c4ccccc4)cccc32)ccc1CNCCO
InChIKey: XLTINNDKTYXSIM-QHCPKHFHSA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 404.51, ALogP 4.3, HBA 5, HBD 2, PSA 63.61, QED 0.55
Compound (SMILES): COc1c(NCc2ccc(OCc3ccc(F)cc3)c(CNCCO)c2)cccc1-c1ccc2cc[nH]c2c1
InChIKey: GAVRILFVZSEILN-UHFFFAOYSA-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 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 525.62, ALogP 6.26, HBA 5, HBD 4, PSA 78.54, QED 0.14
Compound (SMILES): CC1CN(c2ncc(C(F)(F)F)cn2)CC(C)N1C(=O)C1CN(C[C@H](C)Nc2cn[nH]c(=O)c2C(F)(F)F)C1
InChIKey: UJZOJPPNFGEFMU-HSBZDZAISA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of human recombinant N-terminal FLAG tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 562.52, ALogP 2.46, HBA 8, HBD 2, PSA 110.35, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CN3C(=O)CC[C@H]3CC(=O)NCc3ccccc3)cc2)cc1
InChIKey: FIZZRHWTXQEMKY-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 562.67, ALogP 5.3, HBA 5, HBD 3, PSA 113.76, QED 0.21
Compound (SMILES): CN(CC1CCCCO1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: OTMRGUQKRVPHHX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 353.43, ALogP 2.52, HBA 6, HBD 2, PSA 87.16, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(-n4cccn4)cc3)c2c1
InChIKey: FMODSFOSNVXWIR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.43, ALogP 4.65, HBA 6, HBD 1, PSA 69.04, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1ccc2[nH]c(=O)n([C@H](C)C(C)(C)C)c2c1)c1ccc(C(F)(F)F)cn1
InChIKey: FENAYSBWLLNBRT-QWHCGFSZSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.46, ALogP 4.84, HBA 4, HBD 2, PSA 79.78, QED 0.62
Compound (SMILES): CCn1cc(-c2cc(Cn3ccnc3)cc3c2NCN([C@H](c2cc(OC)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
InChIKey: GFMPRGZTLIKKFV-VWLOTQADSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 551.57, ALogP 5.21, HBA 8, HBD 1, PSA 90.1, QED 0.32
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)NC4CCC(C(N)=O)CC4)cc1F)(C3)C2
InChIKey: MJICWUYAFGZHTR-SPDOZCBDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 484.62, ALogP 4.47, HBA 3, HBD 4, PSA 113.32, QED 0.49
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)C[C@@H](CCCNC)NC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: IPKOTWUYIAGZGD-LJQANCHMSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 528.64, ALogP 3.5, HBA 10, HBD 3, PSA 148.34, QED 0.22
Compound (SMILES): CCN1CCC[C@H](Nc2ccc(-c3c(C)cc(C(F)(F)F)cc3O)nn2)C1
InChIKey: UVVZGYXCKGWWCC-AWEZNQCLSA-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 IL-1beta production measured after 3 hrs
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 380.41, ALogP 4.07, HBA 5, HBD 2, PSA 61.28, QED 0.84
Compound (SMILES): COC(=O)C(NCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1)C(C)C
InChIKey: DJCPYDLNHSPYIE-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 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 462.51, ALogP 1.56, HBA 9, HBD 2, PSA 119.1, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)C3)n2)sn1
InChIKey: ZGBAGWYVESAQAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 300.39, ALogP 2.64, HBA 7, HBD 1, PSA 77.73, QED 0.93
Compound (SMILES): Cl.Cn1cc(-c2cc(F)c(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)c(F)c2)cn1
InChIKey: CFFMHULEYMNJKI-ICCPGPOKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.42, ALogP 3.52, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c1O[C@@]1(C)[C@H](C2)C(C)(C)[C@H](O)C[C@@H]1O
InChIKey: QSGMDCONBUKXFI-ZLSLZSISSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 494.63, ALogP 5.25, HBA 6, HBD 4, PSA 99.38, QED 0.33
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(CCO)CC3)nc2N1C1CCCC1
InChIKey: DFHYGDMTHXOWJZ-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 592.75, ALogP 2.23, HBA 10, HBD 2, PSA 117.61, QED 0.45
Compound (SMILES): COc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: PFTXFNSHFZLJNT-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.45, ALogP 3.93, HBA 7, HBD 1, PSA 83.2, QED 0.46
Compound (SMILES): O=C(Cc1cccc(F)c1)NCc1nnc2ccc(-c3ccc(F)cc3)nn12
InChIKey: YIZCTXIDFPAQFK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293T cells assessed as intracellular calcium influx by measuring Ca2+ flow inhibition after 30 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 379.37, ALogP 2.93, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): CN(C)CCc1ccc2nc3n(c(=O)c2c1)C1C=CC(F)=CC1C3=O
InChIKey: JDWATHCGIUHRHB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 339.37, ALogP 2.28, HBA 5, HBD 0, PSA 55.2, QED 0.86
Compound (SMILES): COc1cccc(CC(=O)N(C)[C@@H]2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5ccncc5)ccc4OC)cc32)c1
InChIKey: CUXJBONFEXBSTQ-YTUVCLRASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 640.76, ALogP 5.63, HBA 7, HBD 2, PSA 126.93, QED 0.2
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: LDDOCRZJEVSRPZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 500.58, ALogP 4.75, HBA 7, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCOCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: AKZYTMGLLHMKSQ-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 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 446.51, ALogP 1.79, HBA 8, HBD 2, PSA 102.03, QED 0.45
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(S(C)(=O)=O)CC3)nc2N1C1CCCC1
InChIKey: QDYSUCFDCGSSEQ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 626.78, ALogP 2.2, HBA 10, HBD 1, PSA 131.52, QED 0.47
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: NKWHZLOVLHDGAC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 264.32, ALogP 3.94, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(F)cn4)CC3)cc2[nH]c1=O
InChIKey: YWCVJSCOXXQZPF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 367.43, ALogP 2.34, HBA 5, HBD 1, PSA 65.12, QED 0.77
Compound (SMILES): CCS(=O)(=O)n1cc(-c2ccnc(Nc3cc(Cl)c4c(cnn4CCN4CCOCC4)c3)n2)c2ccccc21
InChIKey: BTZVBLBBDFDHQG-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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 566.09, ALogP 4.38, HBA 10, HBD 1, PSA 107.17, QED 0.3
Compound (SMILES): C[C@@H](NCC1CN(c2cccc(CCC(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIKey: RQZRRIFFNQWHJS-IXBUXBJUSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 466.58, ALogP 6.11, HBA 4, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): COc1ccccc1SC1=CC(=O)c2cccc(O)c2C1=O
InChIKey: LDBHBALMGOGJFT-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.35, ALogP 3.46, HBA 5, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): Cc1cc([C@H]2CN(c3cc(F)c4c(N)nncc4c3)CCN2c2cccc(F)c2)no1
InChIKey: HXAFDSAENALNGM-HXUWFJFHSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 422.44, ALogP 3.85, HBA 7, HBD 1, PSA 84.31, QED 0.54
Compound (SMILES): O=C(CCCCNC(=O)C(Cl)Cl)Nc1ccc([As]2SCCCS2)cc1
InChIKey: VUZLJKJFKWPURT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 483.32
Compound (SMILES): COc1ccc2[nH]ncc2c1-c1cn(Cc2cn3cc(CNCC4CCC4)ccc3n2)nn1
InChIKey: NATVMVSYHPOIJI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 442.53, ALogP 3.42, HBA 8, HBD 2, PSA 97.95, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)c1ccc(OCCCOc2ccc(C(=O)/C=C/c3cccc4ccccc34)cc2)cc1
InChIKey: PANGMLPEOVUFTQ-CRYYDKFDSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 588.7, ALogP 9.63, HBA 4, HBD 0, PSA 52.6, QED 0.08
Compound (SMILES): CCOC(=O)CCc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: ALHCHCZKMLGTHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.9, ALogP 4.21, HBA 7, HBD 3, PSA 119.23, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4ncc(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)n4c3c2)cn1
InChIKey: QXWITEPIWDRHEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to RIOK2 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.52, ALogP 4.34, HBA 7, HBD 2, PSA 87.55, QED 0.37
Compound (SMILES): c1ccc(CN2CCN(c3ccc(Nc4c5ccccc5nc5ccccc45)cc3)CC2)cc1
InChIKey: KJQWJHXJHKKTTD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.58, ALogP 6.45, HBA 4, HBD 1, PSA 31.4, QED 0.32
Compound (SMILES): CN(C)CCNc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: ILHZLCXXMQAHGH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.39, ALogP 2.39, HBA 6, HBD 2, PSA 83.04, QED 0.71
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(Cl)c1
InChIKey: INGVXECWLQCACZ-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 411.87, ALogP 4.26, HBA 4, HBD 2, PSA 99.06, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3cccc(F)c3)c2)cc1
InChIKey: YAQAZXSNYGXKOJ-MDZDMXLPSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.43, ALogP 4.83, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2cc(-c2cc(O)cc4ccccc24)n3C)C[C@@H]1CC#N
InChIKey: GRICXLKEOOXBKB-GOTSBHOMSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 565.68, ALogP 4.08, HBA 9, HBD 1, PSA 110.75, QED 0.33
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3c(F)cccc3F)CC2)cc1
InChIKey: CURLTFLVQSTJTM-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.5, ALogP 5.1, HBA 3, HBD 0, PSA 15.71, QED 0.63
Compound (SMILES): CCn1c2ccc(OC(C)C)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: ATOIOYVURMTRSQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 478.61, ALogP 5.33, HBA 5, HBD 1, PSA 77.4, QED 0.37
Compound (SMILES): COc1cc(-n2cnc3cc(Br)ccc32)ccc1C(N)=O
InChIKey: CJGYTKZVACPSNS-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 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 346.18, ALogP 2.9, HBA 4, HBD 1, PSA 70.14, QED 0.79
Compound (SMILES): CC(C)(C)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YLTIODMCXGVFAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 571.53, ALogP 5.24, HBA 3, HBD 2, PSA 112.51, QED 0.33
Compound (SMILES): CC(C)Cc1cn(CCNS(=O)(=O)N(C)C)c2ncc(-c3ccncc3)cc12
InChIKey: KWYTZCHGSWHNKH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.54, ALogP 2.69, HBA 5, HBD 1, PSA 80.12, QED 0.63
Compound (SMILES): Cc1ccccc1CN(C)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: YKNNKGNQGPFRTQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 358.45, ALogP 4.06, HBA 4, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1C1CCCCC1
InChIKey: JSZIMXVEMYQOJI-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 563.7, ALogP 3.34, HBA 9, HBD 1, PSA 103.37, QED 0.54
Compound (SMILES): Cc1cccc(Nc2nc(NCCCNC(=S)NCCC(=O)O)nc(Nc3ccccc3Cl)n2)c1Br
InChIKey: XCKIEKKOKPJWKO-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 593.94, ALogP 4.82, HBA 8, HBD 6, PSA 136.12, QED 0.13
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2cnn(Cc3ccccc3)c2Cl)CC1
InChIKey: HOWRBFNZCAZGMX-MJGOQNOKSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 467.96, ALogP 1.6, HBA 5, HBD 2, PSA 110.32, QED 0.57
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4cc(F)c(Br)c(F)c4)CO3)c2n1
InChIKey: MCUJWFPIOPLDLN-CABCVRRESA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 494.34, ALogP 4.4, HBA 6, HBD 1, PSA 65.5, QED 0.49
Compound (SMILES): O=C(NCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1)c1ccccc1
InChIKey: ZDTGAPSIEFETNC-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 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 452.47, ALogP 2.2, HBA 7, HBD 2, PSA 109.87, QED 0.41
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCOCC2)cc1
InChIKey: ZDMYCCVVLNPSHC-OXQOHEQNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 467.5, ALogP 2.59, HBA 6, HBD 2, PSA 109.44, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(Oc4ccccc4)cc3)cn21
InChIKey: ZCEOFDUHAMBJLA-ZGXWSNOMSA-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 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 410.43, ALogP 1.86, HBA 7, HBD 4, PSA 125.04, QED 0.49
Compound (SMILES): O=S(=O)(CCc1ccc[n+]([O-])c1)c1ccc(Cl)cc1
InChIKey: JQQGKWNFCCBMNI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.76, ALogP 1.99, HBA 3, HBD 0, PSA 61.08, QED 0.64
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(S(C)(=O)=O)nc2)s1
InChIKey: OJGNIXROCVJJFJ-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.46, ALogP 1.97, HBA 9, HBD 1, PSA 124.03, QED 0.68
Compound (SMILES): O=C(c1cnc2cc(-c3cccc(Cl)c3)nn2c1)c1cc([N+](=O)[O-])ccc1O
InChIKey: LPXLIBYMMMZRLO-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 24610 nM (pChEMBL 4.610000133514404)
Descriptors: MW 394.77, ALogP 3.89, HBA 7, HBD 1, PSA 110.63, QED 0.32
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(C#CC)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
InChIKey: CNQOLVBNICGIJB-QGZVFWFLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.9, ALogP 3.81, HBA 4, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: PHFGNVXXZVTJFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 45 mins by Kinase-Glo Max assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.45, ALogP 4.27, HBA 6, HBD 1, PSA 81.81, QED 0.45
Compound (SMILES): COc1cccc(S(=O)(=O)/C=C/c2ccccc2C(F)(F)F)n1
InChIKey: DPOPAVMYPDEPQQ-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 343.33, ALogP 3.55, HBA 4, HBD 0, PSA 56.26, QED 0.85
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)N3CCN(CCCc4ccccc4)CC3)c2)c1
InChIKey: WOIODDPGMPPVSP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 432.52, ALogP 3.33, HBA 5, HBD 1, PSA 80.8, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)c2nn(-c3ccc(Cl)cc3)c(C)c2C(=O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: JFOLEEZLOQAZMN-GCBPPVMSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.99, ALogP 6.64, HBA 6, HBD 0, PSA 70.42, QED 0.19