lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCOC(=O)NCCCC[C@H](NCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1ccnc(C#N)c1)C(=O)O
InChIKey: LLALFKPOYVMQAR-UMSFTDKQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 739.23, ALogP 6.58, HBA 10, HBD 3, PSA 161.26, QED 0.08
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cccc3ccc(C)nc23)cn1
InChIKey: NFGZUZNICTWMFA-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 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 420.56, ALogP 4.51, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)Nc2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
InChIKey: CDFFGMBKSYYLMZ-RCAGLHOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1031.3
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2N2CCCCC2)cc1
InChIKey: YPPWKTIVYUTTEH-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 458.01, ALogP 3.38, HBA 5, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): COc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)c(F)c1OC
InChIKey: IBLBSHMBMNGYOU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in 1321N1 cells by FLIPR assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 441.36, ALogP 4.06, HBA 6, HBD 1, PSA 65.38, QED 0.46
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc(C(=O)c2ccccc2C)c[nH]1
InChIKey: ICKFHFUEGODDPY-MTJSOVHGSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 413.43, ALogP 4.06, HBA 4, HBD 2, PSA 102.83, QED 0.49
Compound (SMILES): O=C(c1cn(Cc2ccccc2)c2ccc(Br)cc12)C(F)(F)F
InChIKey: XLBBSSHBNDRKEG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.18, ALogP 5.2, HBA 2, HBD 0, PSA 22, QED 0.57
Compound (SMILES): CC1CN(Cc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CC(C)O1
InChIKey: CPOOHFVDNKBROD-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 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 446.51, ALogP 1.88, HBA 8, HBD 1, PSA 93.24, QED 0.5
Compound (SMILES): Cc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c([C@@H](C)O)n3)c(F)cc2c1=O
InChIKey: YHGMLYGXHNZUJJ-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate and CoQ6 as substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 419.5, ALogP 5.02, HBA 5, HBD 1, PSA 60.05, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1
InChIKey: VSSITLOFHBZIIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 375.5, ALogP 0.62, HBA 6, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): COc1ccc(Cl)c(C(=O)NCC23CC4CC(F)(CC(F)(C4)C2)C3)c1
InChIKey: BTFYLXJMGIMWPC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor in HEK cells by fluorescence based calcium influx assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.84, ALogP 4.48, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(C(=O)O)c1cccc(-c2cccc(Cl)c2-c2ccc3c(c2)CCO3)c1
InChIKey: LEBZXDQKFUEISZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 378.86, ALogP 5.8, HBA 2, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)N[C@@H]2C(=O)NC[C@H]2O)c(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIKey: IWKMRGJUXLYXNH-BEFAXECRSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of wild type APOL1 containing G0 in human U2OS cells incubated for 80 mins by thallium flux based FLIPR assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.46, ALogP 2.91, HBA 3, HBD 4, PSA 94.22, QED 0.58
Compound (SMILES): COc1cc2nc(C3CCCS(=O)(=O)C3)[nH]c2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: AFNQEJHNOMBROB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.46, ALogP 3.53, HBA 6, HBD 2, PSA 114.04, QED 0.61
Compound (SMILES): CCOc1ccc2cc(-c3cc(-c4cccc(C(=O)NCCN(C)C)c4)cnc3N)ccc2c1
InChIKey: XBDRAUPLGHAFCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.57, ALogP 4.84, HBA 5, HBD 2, PSA 80.48, QED 0.4
Compound (SMILES): O=C1NC(Nc2ccc(N3CCOCC3)cc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RSZUVBZJZOQBPP-WQRHYEAKSA-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 405.48, ALogP 3.07, HBA 7, HBD 2, PSA 78.85, QED 0.66
Compound (SMILES): C=CS(=O)(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2
InChIKey: DOJLPEPHMDZDEC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD1 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.42, ALogP 3.24, HBA 5, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: PBLXETQWPBCBOX-WJOKGBTCSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 697.76, ALogP 6.71, HBA 9, HBD 2, PSA 104.62, QED 0.18
Compound (SMILES): CC(C)(C)CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: FWWPLYZVUBCMHN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 466.51, ALogP 2.21, HBA 5, HBD 1, PSA 95.48, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cn1
InChIKey: VKABFVCWLNMLRQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.39, ALogP 3.1, HBA 4, HBD 3, PSA 97.11, QED 0.62
Compound (SMILES): Cn1ncc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCC(C)(C)N)nc21
InChIKey: OQVCKTBBUQDUIY-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 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.52, ALogP 3.79, HBA 7, HBD 3, PSA 93.68, QED 0.44
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(-c3ccccc3)[nH]c12
InChIKey: XEEJPJYYTFYTKR-YBSOZDBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): C[C@H](Nc1ccc2c(C3CCCC3)c(C#N)c(=O)n(CC3CCCC3)c2c1)c1ccccn1
InChIKey: VKBGJNJUKOFPSS-IBGZPJMESA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.59, ALogP 6.29, HBA 5, HBD 1, PSA 70.71, QED 0.49
Compound (SMILES): COC(=O)c1ccc(NCc2cccc(C(=O)O)c2)c(CCC2CCCCC2)c1
InChIKey: HIEBZSUOZQQQNQ-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 395.5, ALogP 5.3, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): O=C(Cc1ccc(OP(=O)(O)O)cc1)NCC[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CBPIWGKKRNATST-XKNKYKOPSA-N
Target: Alpha-L-iduronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P35475
Assay: Inhibition of human recombinant alpha-L-iduronidase using 4-methylumbelliferyl-alpha-iduronide as fluorogenic substrate
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 435.32, ALogP -1.86, HBA 8, HBD 7, PSA 203.08, QED 0.23
Compound (SMILES): CCCCCc1cc(O)c(NS(=O)(=O)c2cc(F)cc(F)c2)c(O)c1
InChIKey: MHVFCJFXQODKLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells incubated for 1 hr by Fluo-4 AM dye based microscopic analysis
Measurement: EC50 = 39750 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.4, ALogP 3.91, HBA 4, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): C=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1ncco1
InChIKey: MVGFSVIMAILDQM-QAMMBDAWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO (unknown origin)
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 356.47, ALogP 4.54, HBA 4, HBD 0, PSA 55.57, QED 0.19
Compound (SMILES): N#Cc1cccc(C2(O)CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3CC(N)=O)CC2)c1
InChIKey: LAZRMZITUJGPCD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 574.47, ALogP 4.87, HBA 6, HBD 2, PSA 125.24, QED 0.34
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccc(O)cc1
InChIKey: DGTVRRHYXPSPEC-ONEGZZNKSA-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 610.74, ALogP 5.52, HBA 9, HBD 3, PSA 154.46, QED 0.21
Compound (SMILES): CC(C)Cc1cn(CCNS(=O)(=O)N(C)C)c2ccc(-c3ccncc3)cc12
InChIKey: UMCKMQLBZFLVOK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 400.55, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2c(O)ccc3c(C)cc(=O)oc23)cc1
InChIKey: MWQLFVHJFJFYFK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 309.32, ALogP 3.37, HBA 4, HBD 2, PSA 79.54, QED 0.56
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(Br)o3)[C@H]2SC1
InChIKey: SWXUEYJULPJPAB-NOZJJQNGSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.22, ALogP 1.58, HBA 5, HBD 2, PSA 99.85, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(C(=O)CCO)C3)cc1C#N
InChIKey: QJAAFLKVGUBZQQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 184.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 394.47, ALogP 3.19, HBA 5, HBD 1, PSA 82.79, QED 0.78
Compound (SMILES): CC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: BCLQMZICFGNHSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 478.47, ALogP 3.76, HBA 6, HBD 3, PSA 105.48, QED 0.46
Compound (SMILES): CCOc1cc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN[C@@](CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)ccc1OC
InChIKey: XBTFMURTMKEYHN-QVRIRJLUSA-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 754.73, ALogP 6.61, HBA 11, HBD 2, PSA 119.45, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: WVTSQWOOLRWWRL-ZPJHLRTLSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 3436.96
Compound (SMILES): Cc1ccccc1-c1nc(Nc2ccc(C(=O)O)cc2)nc(Oc2c(Cl)cccc2Cl)n1
InChIKey: FLRFSUMZNLDDBP-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 = 618.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 467.31, ALogP 6.39, HBA 6, HBD 2, PSA 97.23, QED 0.34
Compound (SMILES): O=C(Cn1c(=S)[nH]c2ccccc21)Nc1ccccc1Cl
InChIKey: VOGPBZYZYARENO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 317.8, ALogP 3.99, HBA 3, HBD 2, PSA 49.82, QED 0.72
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: YLTCOSCXGNEWHI-RIBUVRFQSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 663.68, ALogP 6.66, HBA 3, HBD 2, PSA 112.51, QED 0.23
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN(S(N)(=O)=O)C3)c2ccccc2c1=O
InChIKey: RWLPGRWCSCZLRB-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 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 370.43, ALogP 1.16, HBA 5, HBD 1, PSA 98.29, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCO)ccn45)ncn3)cc2)cn1
InChIKey: IBRNFOQMVLCEAM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.5, ALogP 3.18, HBA 9, HBD 2, PSA 102.39, QED 0.38
Compound (SMILES): Cn1ncc2c(NC3(C(F)(F)F)CC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ABEZGLWDZQVQHR-ZDUSSCGKSA-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 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 391.4, ALogP 2.98, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCc4cn(-c5ccc(C)cc5C)nn4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: UJSDPQUZCJDYOB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.67, ALogP 6.68, HBA 7, HBD 1, PSA 90.52, QED 0.24
Compound (SMILES): CCN(CC)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: CQRGRKAWSSLKDZ-NSHDSACASA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.86, ALogP 6.07, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(F)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: KBLQLKPQLQTCDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 9.29 nM (pChEMBL 8.029999732971191)
Descriptors: MW 549.58, ALogP 6.22, HBA 7, HBD 2, PSA 97.84, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1C
InChIKey: PVUKGSXOWGDVJZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual KI-hSTING-R232 cells assessed as cGAMP-induced IRF luciferase expression incubated for 2 hrs by QUANTI-Luc reagent based luciferase reporter assay
Measurement: IC50 = 406.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 279.34, ALogP 4.43, HBA 1, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): COc1ncccc1S(=O)(=O)/C=C/c1ncccc1Cl
InChIKey: KWOWHRAAKHTNOP-RMKNXTFCSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 310.76, ALogP 2.58, HBA 5, HBD 0, PSA 69.15, QED 0.87
Compound (SMILES): CCCNc1ccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)c(O)c1
InChIKey: ZEKQABAMRXWPSF-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 431.32, ALogP 6.57, HBA 4, HBD 3, PSA 70.59, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCNC2)cc1
InChIKey: ANWSPADNYQYLRB-GVXSCFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 503.67, ALogP 2.04, HBA 6, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): CC(C)C(O)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12CC(C1)C2
InChIKey: BSZDQUPRFFLOJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 382.39, ALogP 3.62, HBA 6, HBD 2, PSA 86.19, QED 0.82
Compound (SMILES): CONC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: KHXMXUYQSIHOPR-UGUYLWEFSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.52, ALogP -0.08, HBA 6, HBD 4, PSA 133.99, QED 0.38
Compound (SMILES): CC1CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2C1CC1
InChIKey: SEQHCXXLKIUEAF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 389.84, ALogP 3.62, HBA 5, HBD 1, PSA 92.55, QED 0.48
Compound (SMILES): OC1CC(O)(CN2CCC(COc3noc4cccc(O[C@H]5CCOC5)c34)CC2)CCO1
InChIKey: BOYVEHZMBLOGDS-JVPSVYLMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 448.52, ALogP 1.95, HBA 9, HBD 2, PSA 106.65, QED 0.66
Compound (SMILES): N#Cc1cccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4)c3c2=O)c1
InChIKey: HLXMECCYXGERTH-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 465.3, ALogP 4.58, HBA 6, HBD 2, PSA 108.01, QED 0.46
Compound (SMILES): CCN(CC)CCn1ccc2cc(Nc3nccc(-c4sc(NS(=O)(=O)CC)nc4-c4ccc(F)cc4)n3)ccc21
InChIKey: HOWVWVCURJLBRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 593.75, ALogP 6.21, HBA 9, HBD 2, PSA 105.04, QED 0.18
Compound (SMILES): Oc1cccc(-c2cc3cccnc3[nH]2)c1
InChIKey: HDJOSKSRZQQPEE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC(COc4ccc(Cl)cc4)C3)cnc21
InChIKey: IKBDTQBGCUJBMK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 384.87, ALogP 3.45, HBA 4, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: QMWQNTTZBHXDIV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 17860 nM (pChEMBL 4.75)
Descriptors: MW 357.28, ALogP 2.16, HBA 6, HBD 2, PSA 117.96, QED 0.73
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WAPPLNGGLWNCNH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 584.89, ALogP 6.81, HBA 5, HBD 1, PSA 84.66, QED 0.26
Compound (SMILES): COc1c(NCc2ccc(OCc3cccc(C#N)c3)c(CNCCNC(C)=O)c2)cccc1-c1ccc2ccccc2c1
InChIKey: ANFRFZYLQYVVJE-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 584.72, ALogP 6.8, HBA 6, HBD 3, PSA 95.41, QED 0.13
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(N3CC4(CCOCC4)C3)cc21
InChIKey: YBWINCHVVFWWMB-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Biochemical Assay: A 500 ml stock volume of 5× Reaction Kinase Buffer was made by mixing 1000 μl of 1M MgCl2, 500 μl of 1M Tris-HCL pH7.4, 0.5 mg/ml (25 mg) of BSA, and 3475 μl of distilled H2O. A 3 ml 2× working stock volume of Reaction Kinase Buffer was made containing a final concentration of 100 M DTT and 4 mM MnCl2.Components of RIPK1 enzyme (Rigel Pharmaceuticals, South San Francisco, Calif., USA) were thawed on ice. Diluted RIPK1 was prepared in 1× Kinase Reaction Buffer (diluted from 2× buffer) to 31 ng/well. A 166 μM working stock ATP assay solution was prepared in 1× Kinase Reaction Buffer (diluted from 2× buffer).Compounds were serially diluted in DMSO from 250 uM in 4-fold dilutions then diluted 1:5 in 2× Reaction Buffer in a 96 well plate. 1.0 ul of diluted compound was added to a 384 well plate in duplicate. 2 μl of diluted Active RIPK1 was added to 384 well plate (do not add to column1) add 2×r×n buffer to column 1. AKT (Anaspec, Fremont, Calif., USA) at 150 nM was combined with ATP working stock at equal volume and 2 ul/well were added to the 384 well plate. The final reaction volume was 5.0 μl.
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 502.58, ALogP 2.17, HBA 7, HBD 2, PSA 112.68, QED 0.55
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)CNc3ccc(F)cc3)CC2)cc1O
InChIKey: JCSXPOVOCJKSEI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 24.32 nM (pChEMBL 7.610000133514404)
Descriptors: MW 430.44, ALogP 1.56, HBA 6, HBD 4, PSA 131.86, QED 0.52
Compound (SMILES): CNC(=O)C(=O)CC[C@H](NC(=O)c1cc2cc(Br)ccc2s1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIKey: LVMHPQSXRUSBMY-JOUMFYFBSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant His6-tagged TG2 expressed in insect cells assessed as reduction in incorporation of dansylcadaverine into N,N-dimethylcasein measured for 30 mins by fluorescence assay
Measurement: IC50 <= 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 710.65, ALogP 3.6, HBA 8, HBD 4, PSA 155.47, QED 0.22
Compound (SMILES): COc1ccc(CNc2nc(NCCN)nc3c2cnn3C)c(OC)c1
InChIKey: JQYCJAANMGMOQW-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 = 2251 nM (pChEMBL 5.650000095367432)
Descriptors: MW 357.42, ALogP 1.36, HBA 9, HBD 3, PSA 112.14, QED 0.55
Compound (SMILES): COc1cccc2c1OCC(c1ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c1)NC2
InChIKey: GNISGBWMAFEIIY-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 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 496.53, ALogP 2.5, HBA 9, HBD 2, PSA 111.26, QED 0.38
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCCNC(=O)OC(C)(C)C)cc1
InChIKey: FPEFGJHJCNWONC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 544.7, ALogP 6.19, HBA 7, HBD 3, PSA 124.16, QED 0.19
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C(C)=C/c3ccc(Br)cc3)CC2)cn1
InChIKey: IMJGOZCDYVXNNP-FYWRMAATSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.33, ALogP 3.24, HBA 4, HBD 0, PSA 62.74, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CC1CC1)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)B1OC2C3OC(CC3C(=O)O)C2(C)O1
InChIKey: QUNHEJRCMTUHHU-RURUYEODSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 634.38
Compound (SMILES): CC(C)(O)[C@H](F)CNC1=C(Cl)C(=O)c2ccc(N3CCCC3)nc2C1=O
InChIKey: JTXVYBWOFHGJHI-LLVKDONJSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.84, ALogP 2.21, HBA 6, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(CN(C)C)c4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: KTNHTNQJDXDGCE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 533.44, ALogP 5.87, HBA 6, HBD 3, PSA 107.55, QED 0.26
Compound (SMILES): NC(=O)C[C@@H](C#Cc1ncccn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: SGWVJBSHJGUQNC-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 515.49, ALogP 1.81, HBA 6, HBD 2, PSA 127.51, QED 0.54
Compound (SMILES): CC1(C)CC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC(C)(C)N1
InChIKey: TZPQUEOSLMVEIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 6747 nM (pChEMBL 5.170000076293945)
Descriptors: MW 338.46, ALogP 3.67, HBA 4, HBD 4, PSA 81.42, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCCc2ccccc2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: DHOIKHCRBVFWIH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 452.54, ALogP 2.97, HBA 7, HBD 4, PSA 127.93, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5cccc(F)c5)cc4)ccc3[nH]1)CC2
InChIKey: QJWSIHUAKXVAKD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 549.6, ALogP 6.44, HBA 4, HBD 2, PSA 83.66, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1)C(C)C
InChIKey: GRZBUTPJWIBTNF-USYGSZCGSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of recombinant C-terminal hexahistidine tagged mature human PARL using Ac-RRRAVFLA-4mc as substrate preincubated for 1 hr followed by substrate addition by fluorescence based plate reader assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 720.91, ALogP 2.12, HBA 7, HBD 6, PSA 191.67, QED 0.08
Compound (SMILES): CN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: FRQJVRBUGLSELM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.53, ALogP 4.08, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-n2ccnc2-c2ccc(F)cc2)n1
InChIKey: LOMIDIPDTFKSQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.53, ALogP 3.97, HBA 8, HBD 1, PSA 71.34, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-WTKZALBSSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): C[C@](O)(Cn1ncc2c(C(F)(F)F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UZWLHVZRZVRPIE-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 456.35, ALogP 4.34, HBA 5, HBD 2, PSA 90.94, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NC(C)(C)C
InChIKey: JRQCXVJPXACRSE-OWSLCNJRSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.6, ALogP 1.16, HBA 5, HBD 4, PSA 124.76, QED 0.44
Compound (SMILES): c1ccc(C(CCCn2ccnc2)c2ccccc2)cc1
InChIKey: CQJIDZLLIBZKSR-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 = 15995.58 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.38, ALogP 4.5, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: YGCGINCJJQSOII-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 404.47, ALogP 2.57, HBA 8, HBD 1, PSA 111.14, QED 0.7
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccc(F)cn1
InChIKey: UBLPTRCPCBWBQJ-MWLCHTKSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.25, ALogP 2.87, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): O=C(CC1CCCC1)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1
InChIKey: YGUFVEVTLHFLKW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 330.43, ALogP 1.84, HBA 4, HBD 1, PSA 69.3, QED 0.92
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3Cc4ccc(F)cc4C3)cc2)[C@H]1NC(C)=O
InChIKey: IYUWUJHOIOXRCN-UPRLRBBYSA-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 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 509.62, ALogP 4.3, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): Fc1ccc(C(CCn2cncn2)c2ccc(F)cc2)cc1
InChIKey: QOAZGXKVZLWNLI-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 = 35974.93 nM (pChEMBL 4.440000057220459)
Descriptors: MW 299.32, ALogP 3.78, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): NC(=O)C1CCCN(c2ccc(C(=O)NC(c3ccc(Cl)cc3)C3CC3)cc2)C1
InChIKey: KJASXXTWLACUNS-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 411.93, ALogP 3.92, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@](O)(Cn2cnn3cccc3c2=O)C2(CCCC2)C1
InChIKey: DUCQQXGWWWEQRD-IBVKSMDESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 454.62, ALogP 3.63, HBA 6, HBD 1, PSA 79.84, QED 0.75
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: IDVDCMKUQKLOMY-NBCVKUGOSA-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 527.54, ALogP 2.46, HBA 11, HBD 4, PSA 162.57, QED 0.26
Compound (SMILES): Cc1cc(NC2CCCN(C3CCC3)C2)nnc1-c1ccc2sccc2c1O
InChIKey: BSVWHSVBUBJQIO-UHFFFAOYSA-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 preincubated for 1 hrs followed by ATP addition measured after 18 hrs
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 394.54, ALogP 4.8, HBA 6, HBD 2, PSA 61.28, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: MGNRKARETYFCIC-UOWOTMNNSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 559.71, ALogP 1.92, HBA 8, HBD 5, PSA 171.13, QED 0.18
Compound (SMILES): O=C(NCc1cc(C2CC2)nn1-c1cccc(Cl)c1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: ORZXTYCIUJBFRP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 477.95, ALogP 4.03, HBA 6, HBD 3, PSA 101.18, QED 0.37
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1nccnn1
InChIKey: OJJZLXTYPOUKMM-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 297.29, ALogP 2.39, HBA 6, HBD 2, PSA 83.82, QED 0.77
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccc(Nc2ccnc3ccccc23)cc1
InChIKey: AVTFCFMDUCRAQC-MFKUBSTISA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to His-tagged Nur77 ligand binding domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 367.41, ALogP 4.14, HBA 5, HBD 2, PSA 79.27, QED 0.41