lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(OC)cc3OC)n2)c(OC)c1
InChIKey: YXHUKYMJGBZBNB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 357.43, ALogP 4.51, HBA 6, HBD 0, PSA 49.81, QED 0.65
Compound (SMILES): NC(=O)CN(NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1)C(=O)CCl
InChIKey: NOCMYTLPYXINQD-AWEZNQCLSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 490.87, ALogP 1.19, HBA 5, HBD 2, PSA 122.04, QED 0.44
Compound (SMILES): C=CCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CC=C)s3)nn2)c1
InChIKey: UBAQIRZVUCOWLN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.63, ALogP 4.54, HBA 8, HBD 2, PSA 118.99, QED 0.23
Compound (SMILES): O=C(O)c1ccc(N2CCN(c3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)c(NC(=O)c2ccc(Br)cc2)c1
InChIKey: ZAFJOADQLFSOOP-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Binding affinity to CRM1 (unknown origin) assessed as inhibition of CRM1 binding to IAF-conjugated NES PKI by measuring dissociation constant in the presence of RanGTP by competitive MST analysis
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 616.36, ALogP 6.76, HBA 4, HBD 2, PSA 72.88, QED 0.31
Compound (SMILES): Clc1ccc2c(NCCCCCN3c4ccccc4Sc4ccccc43)c3c(nc2c1)CCCC3
InChIKey: ICNPKYKIVQPEDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.11, ALogP 8.65, HBA 4, HBD 1, PSA 28.16, QED 0.26
Compound (SMILES): CN(C)C12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: NBTJWRPKGNQBJS-FXBPXSCXSA-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 = 1476 nM (pChEMBL 5.829999923706055)
Descriptors: MW 421.57, ALogP 3.37, HBA 6, HBD 2, PSA 69.62, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)ccc1C(F)(F)F
InChIKey: GBXLNVCGVMPPGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 551.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 555.52, ALogP 4.34, HBA 9, HBD 4, PSA 144.9, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc3c(c2)CCN3)cc1-c1cnc(N)nc1
InChIKey: UVVIYPFVEPOGEX-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P10820
Assay: Binding affinity to lipid-coated L1 chip immobilised recombinant mouse perforin expressed in baculovirus-infected Sf21 cells by SPR analysis
Measurement: Kd ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 366.45, ALogP 2.84, HBA 6, HBD 2, PSA 97.97, QED 0.74
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(-n2cnc3ccccc32)c2cc[nH]c2n1
InChIKey: BWICPVHVGASICO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.5, ALogP 3.89, HBA 8, HBD 2, PSA 93.12, QED 0.43
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1c2c(nn1-c1ccncc1)CSC2
InChIKey: HNTJSQIUTDHZBG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.41, ALogP 3.33, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)C(F)Cl
InChIKey: AZMUHUYPUWGKJR-GMUMSBIHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length GST-tagged SARS-CoV-2 Main protease expressed in Escherichia coli
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.93, ALogP 1.98, HBA 4, HBD 4, PSA 123.4, QED 0.33
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)CCCCn1cc(COc2cccc(Cc3cnc(NC(=O)CSc4nc(C)cc(C)n4)s3)c2)nn1
InChIKey: VNFKTHQLIBPFNF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21 Star (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by trypsin based fluorescence analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 771.97, ALogP 6.16, HBA 13, HBD 3, PSA 177.35, QED 0.03
Compound (SMILES): COc1cc2c(C(=O)N3CCCC(C)C3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: YTMMWVIOZSFSDV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 449.55, ALogP 3.95, HBA 6, HBD 0, PSA 64.01, QED 0.59
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3=CCOCC3)nc(N3CCCCC3)n2)cn1
InChIKey: GNFQLTOJJMPMQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 1879 nM (pChEMBL 5.730000019073486)
Descriptors: MW 388.42, ALogP 3.25, HBA 7, HBD 1, PSA 90.05, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)c(F)c1
InChIKey: QURMQMODQGFIKQ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 351.34, ALogP 3.35, HBA 4, HBD 3, PSA 95.69, QED 0.53
Compound (SMILES): CCN(CC)CCCOc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1OC
InChIKey: ZEHPPYLLUOJXCO-FMIVXFBMSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 465.59, ALogP 5.59, HBA 6, HBD 1, PSA 68.23, QED 0.26
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cnccc2Cl)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: DJZVHUQSNLBGJL-FQEVSTJZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 509.85, ALogP 4.75, HBA 5, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCCC2)N(Cc2ccc(C)cc2)C(=O)CCl)cc1
InChIKey: NMKDSUGQVBKTKU-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 457.01, ALogP 5.15, HBA 3, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CC(C)(O)[C@H](F)CNC1=C(Cl)C(=O)c2ccc(N3C[C@@H](O)[C@H](O)C3)nc2C1=O
InChIKey: DXACPKKTRNCLLA-GMTAPVOTSA-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 413.83, ALogP 0.15, HBA 8, HBD 4, PSA 122.99, QED 0.54
Compound (SMILES): O=C(NS(=O)(=O)c1ccccn1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: QHRRBLRUHWIRED-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 462.31, ALogP 4.78, HBA 5, HBD 2, PSA 101.15, QED 0.44
Compound (SMILES): CC#CC(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6cccc(C#N)c56)c(C)cc4c32)C[C@H]1CC#N
InChIKey: IXNMALJNXBUMRW-FPZUYOOISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) by measuring exchange of bodipy-GDP for GppNHp incubated for 2 hrs
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 667.79, ALogP 7.05, HBA 8, HBD 0, PSA 111.07, QED 0.18
Compound (SMILES): O=C(O)C1=C(CSc2nnc(-c3ccc(-n4[se]c5ccccc5c4=O)cc3)[nH]2)CSC2[C@@H](NC(=O)c3ccccc3)C(=O)N12
InChIKey: ZVBMUQQHDZWDTJ-XYXHBKGXSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin) using cefazolin as substrate
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 689.64
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(C)c2Br)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: QBZFYCNQSUHCSW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 539.46, ALogP 3.21, HBA 8, HBD 5, PSA 137.5, QED 0.15
Compound (SMILES): CCN(c1cc(-c2cccc(N(Cc3ccccc3)C(=O)c3cc(C(C)C)c(O)cc3O)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OMNQWSMEPLWRLA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 756.94, ALogP 8.28, HBA 7, HBD 4, PSA 135.2, QED 0.1
Compound (SMILES): C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6COC6)c5)cc34)CC2)nc1
InChIKey: ZNRLUMAQXXGHLH-LJAQVGFWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT D816V mutant (unknown origin)
Measurement: IC50 < 4.5 nM (pChEMBL 8.347000122070312)
Descriptors: MW 554.63, ALogP 2.72, HBA 11, HBD 1, PSA 115.52, QED 0.32
Compound (SMILES): Cc1ccc(N2CCN(c3ccc4c(N)nncc4c3)CC2)cc1
InChIKey: ZTVJZPWAFJLBHR-UHFFFAOYSA-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 319.41, ALogP 2.85, HBA 5, HBD 1, PSA 58.28, QED 0.79
Compound (SMILES): O=C(NCCc1ccc(C(=O)N2CCC2)cc1)c1nc(-c2ccc3cc[nH]c3c2)no1
InChIKey: HFCYGAMXFSUSBQ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.45, ALogP 3.04, HBA 5, HBD 2, PSA 104.12, QED 0.5
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@@H](O)C2)s1
InChIKey: BQNQITCWQLOMJK-CHWSQXEVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 520.41, ALogP 4.01, HBA 9, HBD 2, PSA 119.35, QED 0.47
Compound (SMILES): C[C@@H]1CC(O)(c2ccccc2F)C[C@H](C)N1C(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC(N)=O
InChIKey: DBXOKMLEZQWQJG-QBOIESIUSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 595.5, ALogP 5.91, HBA 5, HBD 2, PSA 101.45, QED 0.29
Compound (SMILES): CNc1ccc2ccc(N(CC[C@H](N)C(=O)O)C(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: HAUIGOXTLZUKNI-ZDFWUKLQSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 616.64, ALogP 0.46, HBA 14, HBD 6, PSA 232.79, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: ZJKHTEQJJSKQFO-OKMGLPTBSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to biotinylated recombinant alpha-synuclein (unknown origin) assessed as dissociation constant by BLI assay
Measurement: Kd = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 4198.82
Compound (SMILES): COc1cccnc1S(=O)(=O)/C=C/c1ncccc1C(F)(F)F
InChIKey: OCXMEUXIOVJPTC-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 344.31, ALogP 2.95, HBA 5, HBD 0, PSA 69.15, QED 0.85
Compound (SMILES): CCOc1ccc2c(C)cc(=O)oc2c1CNC(=O)/C=C/c1ccc(OC)cc1
InChIKey: YQPGBLKLHSFFGE-KPKJPENVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 393.44, ALogP 3.84, HBA 5, HBD 1, PSA 77.77, QED 0.49
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](F)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)n2)CC1)(c1ccccc1)c1ccccc1
InChIKey: LKUILOJELWBGMK-JSOSNVBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 682.81, ALogP 5, HBA 6, HBD 1, PSA 72.02, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(C#N)cc5)cc4)ccc3[nH]1)CC2
InChIKey: QMRNPVVDLZHCCV-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 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 556.62, ALogP 6.17, HBA 5, HBD 2, PSA 107.45, QED 0.26
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCCN(c2c(-c3c(Cl)cccc3Cl)noc2C(C)C)CC1
InChIKey: HHXYXRSXQIHPBZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 622.42, ALogP 9.57, HBA 6, HBD 0, PSA 58.54, QED 0.2
Compound (SMILES): COc1ccccc1C1c2ccsc2CCN1C(C)=O
InChIKey: FKZUAJGHAGPGIK-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 287.38, ALogP 3.25, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1ccc(OC)c(-c2ccc3[nH]c(C(=O)N4CCc5cc(OC)c(OC)cc5C4)cc3c2)c1
InChIKey: VPRMYMUMZVYDDV-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 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 472.54, ALogP 5.07, HBA 5, HBD 1, PSA 73.02, QED 0.42
Compound (SMILES): Fc1cc(-c2cncc(C3OCCO3)c2)ccc1C(F)(F)F
InChIKey: NCWBQORETDKWPL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 313.25, ALogP 3.95, HBA 3, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SVMHOAFVWPYAOY-LIDMHHMASA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 2517 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1814.02
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1CC2CCCC(C1)N2CCC#N
InChIKey: QLPWFQPHRAFDGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.47, ALogP 2.22, HBA 8, HBD 1, PSA 85.9, QED 0.87
Compound (SMILES): CC(C)(N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1
InChIKey: FGEMOPHGAWQYQC-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 633.61, ALogP 6.38, HBA 3, HBD 2, PSA 112.51, QED 0.19
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: LXLBBUVOJZCVFP-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 526.1, ALogP 4.96, HBA 6, HBD 2, PSA 65.04, QED 0.33
Compound (SMILES): CCOc1noc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)n1
InChIKey: SRDLWBLWLYRNNX-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 534.51, ALogP 2.68, HBA 8, HBD 5, PSA 176.16, QED 0.23
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)Cc1cccc(Cl)c1
InChIKey: QOSIJVVNNGXEKE-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.8, ALogP 4.1, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: FDIGUAYHDRXVSK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) from MCL-1 (unknown origin) assessed as inhibition constant incubated for 60 mins by HTRF assay
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 728.31, ALogP 7.52, HBA 10, HBD 1, PSA 105.56, QED 0.18
Compound (SMILES): Nc1ccc2cc(OCCCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
InChIKey: ACACLBVANBRSEW-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.52, ALogP 3.98, HBA 9, HBD 2, PSA 126.99, QED 0.32
Compound (SMILES): CCn1c2ccc(CC(C)(C)F)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: SUYUTJCELLISPG-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 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 494.63, ALogP 5.83, HBA 4, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3F)nc21
InChIKey: SPQZPMMUPDCAFS-GKOSEXJESA-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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(C#N)cc1
InChIKey: VXVKNMLURMSAFK-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 338.39, ALogP 2.21, HBA 6, HBD 1, PSA 87.78, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCC(c2ccccc2)c2ccccc2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: OTJQBFIAARZIGC-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 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 528.64, ALogP 4.56, HBA 7, HBD 4, PSA 127.93, QED 0.21
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn6c5CCCC6)cc4n3)cc2)CC1
InChIKey: BILZSKGVWPTZLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 438.58, ALogP 5.38, HBA 6, HBD 1, PSA 58.87, QED 0.46
Compound (SMILES): CC(C)(C)[C@H]1COC[C@@H](c2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)N1
InChIKey: BIAPFRXMELFSCO-VQTJNVASSA-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 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 460.54, ALogP 2.35, HBA 8, HBD 2, PSA 102.03, QED 0.48
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C)CC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: VDXLYKVAONWVIG-JOCHJYFZSA-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 addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 561.69, ALogP 3.53, HBA 11, HBD 1, PSA 115.99, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O)c1ccccc1
InChIKey: JKUFINLZPLTWFZ-NRFANRHFSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 570.12, ALogP 4.5, HBA 7, HBD 6, PSA 140.3, QED 0.12
Compound (SMILES): COc1ccc2[nH]cc(CCn3cc(NC(=O)c4cc(C)ccc4-n4nccn4)cn3)c2c1
InChIKey: UMMNYAAWBBOFSP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as orexin A-induced intracellular Ca2+ mobilization preincubated for 120 mins followed by orexin A addition by FLIPR assay
Measurement: IC50 > 6820 nM (pChEMBL 5.165999889373779)
Descriptors: MW 441.5, ALogP 3.76, HBA 7, HBD 2, PSA 102.65, QED 0.4
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)CCN6)c4)C3)c2)CC1.Cl.Cl.Cl
InChIKey: VFXDBMZJQVFAAE-VWIQTUQXSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 524.67, ALogP 3.96, HBA 6, HBD 2, PSA 80.81, QED 0.53
Compound (SMILES): C=Cc1ccc[n+](C)c1
InChIKey: WVZHSQIASVAADH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 120.17, ALogP 1.15, HBA 0, HBD 0, PSA 3.88, QED 0.49
Compound (SMILES): c1cc(-c2ncn(Cc3cn4cc(CNCC5CCC5)ccc4n3)n2)c2cn[nH]c2c1
InChIKey: QAIOZZMUJQULHM-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 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.5, ALogP 3.41, HBA 7, HBD 2, PSA 88.72, QED 0.43
Compound (SMILES): CN1CCC(COc2ccc(-c3ccc4ncn(-c5ccc6c(c5)N(S(C)(=O)=O)CC6)c4c3)cn2)C1
InChIKey: UIILMZBVPVTCLD-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.63, ALogP 3.74, HBA 7, HBD 0, PSA 80.56, QED 0.4
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)cc2Br)n2cnnc2)cc1
InChIKey: FMWJDXNRAQJRAK-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 = 1.099 nM (pChEMBL 8.960000038146973)
Descriptors: MW 370.21, ALogP 3.09, HBA 6, HBD 1, PSA 77.97, QED 0.76
Compound (SMILES): CN1CCN(c2cccc(C(=O)Nc3cccc(CN4CCN(c5nnc(NC(=O)Cc6ccccc6)s5)CC4)c3)c2)CC1
InChIKey: DZQRWUBCEJADAT-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 610.79, ALogP 4.05, HBA 9, HBD 2, PSA 96.94, QED 0.29
Compound (SMILES): COc1cc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc(OC)c1OC
InChIKey: CLFJSQILDVYGBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 446.4 nM (pChEMBL 6.349999904632568)
Descriptors: MW 466.52, ALogP 3.53, HBA 7, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): CCOC(=O)c1nc(NCc2ccc(Cl)cc2)c2c(CC)noc2n1
InChIKey: HIMMHMZJAZMSRO-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 360.8, ALogP 3.62, HBA 7, HBD 1, PSA 90.14, QED 0.67
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIKey: GRFZAQHYQUHCHX-FGZHOGPDSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 645.13, ALogP 5.39, HBA 7, HBD 1, PSA 90.9, QED 0.35
Compound (SMILES): CC(C)n1nnnc1N(c1ccccc1F)C1CCN(c2cccc(Cl)c2)CC1
InChIKey: ZIILFWPLNJTANR-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.92, ALogP 4.85, HBA 6, HBD 0, PSA 50.08, QED 0.6
Compound (SMILES): COc1cccc(CN2/C(=C/C(C)=O)Sc3ccc(O)cc32)c1
InChIKey: FWVIJMBZQGDXNQ-LSCVHKIXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RRRFRPASPLRGPPK as substrate incubated for 40 mins in presence of Mg/[gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.41, ALogP 3.94, HBA 5, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1cc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(OC)c1O
InChIKey: WHCAJWMNZZLNKD-UHFFFAOYSA-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 RNase-associated RNase H activity using RNA/DNA template-primer as substrate
Measurement: IC50 = 17080 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.39, ALogP 1.95, HBA 7, HBD 4, PSA 133.51, QED 0.51
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1cnc[nH]1
InChIKey: GJKJRHCPSRGVLC-IDUWFGFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.34, ALogP 3.79, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): Fc1ccc(-c2nn3c(c2-c2ccnc4[nH]ncc24)COCC3)nc1
InChIKey: UAPTVNFZRAYXQI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 336.33, ALogP 2.55, HBA 6, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): CN(C(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc1)C1CCNCC1
InChIKey: MQIAZKMZHNLIDZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.98, ALogP 4.69, HBA 7, HBD 3, PSA 99.25, QED 0.39
Compound (SMILES): CC[C@H]1[C@@H](O)C2[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-OBLUUIDRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): COc1cccc(Sc2c(C3CC3)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
InChIKey: SQWXVAJVAUCOOC-UHFFFAOYSA-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 deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.5, ALogP 3.75, HBA 6, HBD 1, PSA 73.32, QED 0.57
Compound (SMILES): CC(C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C)c1cccnc1
InChIKey: LTFXSOGYCIGJBD-HFOAVAATSA-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 = 8892.01 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.4, ALogP 3.8, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CC(OC)C4)cc3)n2)cc1OC1CCC1
InChIKey: HDYAMPBSQVFSKV-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.56, ALogP 3.12, HBA 8, HBD 1, PSA 116.02, QED 0.45
Compound (SMILES): O=C(c1ccc(O)c(F)c1)n1ccc2cccnc21
InChIKey: XQNHZHLKWBNJJY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 256.24, ALogP 2.57, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): CC#CC(=O)NCCC1CCN(C2=C(Cl)C(=O)c3cccnc3C2=O)CC1
InChIKey: FGAHKCNTZMMSIF-UHFFFAOYSA-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 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.85, ALogP 2.15, HBA 5, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NCCO)C1
InChIKey: PVCAFYFKPDWOQM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 523.03, ALogP 4.38, HBA 6, HBD 2, PSA 80.26, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: BTDXVTRZJWWNED-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.53, ALogP 2.88, HBA 4, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): Nc1ccc(Sc2ccnc(Nc3ccccc3)n2)cc1
InChIKey: GYHMLBIZZALSBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 294.38, ALogP 3.95, HBA 5, HBD 2, PSA 63.83, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2cccc(F)c2-c2ccccc2)CC1
InChIKey: CUZBNCPQNUFDMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(F)c2)=C1C
InChIKey: LFFOSYCDXFBVFR-UHFFFAOYSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.89, ALogP 4.46, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JXENWKUSJGYYMR-GYHPOREXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate assessed as inhibition constant measured for 10 mins by FRET assay
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 443.54, ALogP 2.48, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCCCC2)cc1
InChIKey: UXXOYONVZZWOBK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 367.45, ALogP 4.08, HBA 4, HBD 3, PSA 93.45, QED 0.69
Compound (SMILES): Cc1noc(C)c1I
InChIKey: NMNOXVWRJISEFE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 223.01, ALogP 1.9, HBA 2, HBD 0, PSA 26.03, QED 0.63
Compound (SMILES): CC(=O)NCc1cc2ccccc2n1C1CCN([C@H]2CC[C@@H](C(C)C)CC2)CC1
InChIKey: VEFKNVILUVRTOC-GRGXKFILSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 395.59, ALogP 5.13, HBA 3, HBD 1, PSA 37.27, QED 0.76
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCC(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)c(Cl)c1Cl
InChIKey: MIUINHNETOTGCV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.46, ALogP 3.88, HBA 6, HBD 4, PSA 155.85, QED 0.4
Compound (SMILES): COCc1cc(-c2cc(Cl)ncc2OC)c(C(=O)Nc2nnc(OC)s2)cn1
InChIKey: KUXBNMFPPYNVJJ-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 421.87, ALogP 3.06, HBA 9, HBD 1, PSA 108.35, QED 0.58
Compound (SMILES): Cc1cccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)s2)c1
InChIKey: YVQZYMNMURBHGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 66.72 nM (pChEMBL 7.179999828338623)
Descriptors: MW 361.47, ALogP 3.3, HBA 5, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): CC(=O)c1cccc(C(=O)N2Cc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)c1
InChIKey: WFMITUZURKAHTI-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.61, ALogP 4.94, HBA 6, HBD 1, PSA 91.42, QED 0.39
Compound (SMILES): CCC(=O)N(CCCN1CCC(c2ccccc2)CC1)c1ccccn1
InChIKey: XRZQZTPKMXOGEV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 191.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 351.49, ALogP 4.09, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCCC1C(=O)NC(CO)CO
InChIKey: QVBFZLLTHCEKKS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 63.57 nM (pChEMBL 7.199999809265137)
Descriptors: MW 567.08, ALogP 4.28, HBA 7, HBD 3, PSA 100.49, QED 0.36
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NCc5ccccc5)c4)C3)c2)cc1
InChIKey: DLKPWZHCUBTJTF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 610.82, ALogP 7.52, HBA 4, HBD 1, PSA 75.71, QED 0.2
Compound (SMILES): CC(C)Oc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1ccccc1
InChIKey: JZKJUGGOUQDPMN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 10.68 nM (pChEMBL 7.96999979019165)
Descriptors: MW 345.4, ALogP 3.85, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): CCC(C(C)=O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(C(F)(F)F)c1
InChIKey: VMUPNOJCVURCSS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.22, ALogP 6.76, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: DGHMFYHSNOIJHK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 466.51, ALogP 3.05, HBA 7, HBD 4, PSA 116.4, QED 0.44
Compound (SMILES): Nc1ncc(-c2c[nH]c3ncc(NCc4cc(F)cc(F)c4)cc23)cn1
InChIKey: XNWRZAZVQKFHKW-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 352.35, ALogP 3.49, HBA 5, HBD 3, PSA 92.51, QED 0.52