lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4cc(N(C)C)ccc34)cc2)c1
InChIKey: YSAPNCHYRQXKAO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 429.48, ALogP 5.14, HBA 6, HBD 2, PSA 88.61, QED 0.44
Compound (SMILES): Cc1cn(-c2ccnc(N[C@@H]3CCN(C(=O)c4nccs4)C3)n2)c(-c2ccccc2)n1
InChIKey: KYAATRGUKXNGDM-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as a substrate by LC/MS/MS analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 431.53, ALogP 3.42, HBA 8, HBD 1, PSA 88.83, QED 0.52
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N1CCOCC1
InChIKey: MEOQYPYRTJXVNX-FCHUYYIVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 427.59, ALogP 5.97, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3[nH]ncc3n2)cnc1Cl)c1ccccc1
InChIKey: KQSBLXYRHDAFFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 385.84, ALogP 3.47, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)C3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HVDDJVICMSYNIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 550.48, ALogP 3.98, HBA 5, HBD 2, PSA 103.78, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc3ccccc3n2)c2ncn(C)c(=O)c2c1
InChIKey: WWORTKONEQUNJH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.46, HBA 4, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OOPMYMGFAOWOQE-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 555.66, ALogP 3.58, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): Fc1ccc(F)c(-c2cc(Nc3ccnc4cc(-c5cn[nH]c5)ccc34)ccn2)c1
InChIKey: KVKTYAJUFWKSFM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 399.4, ALogP 5.71, HBA 4, HBD 2, PSA 66.49, QED 0.41
Compound (SMILES): CCN1CCN(c2cccc(Nc3ncc4scc(-c5cccc(NS(C)(=O)=O)c5)c4n3)c2)CC1
InChIKey: IGTNGYMTIYRANQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.67, ALogP 4.62, HBA 8, HBD 2, PSA 90.46, QED 0.38
Compound (SMILES): Cn1cc(Cc2ccccc2F)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: URARPYRWSZLAND-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 317.75, ALogP 2.84, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: KRHQZIJCWZJGLP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.12, ALogP 5.76, HBA 6, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(C#CCNC(=O)C3CCOCC3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: DQKAXADDLDHJAJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 542.06, ALogP 3.27, HBA 6, HBD 3, PSA 99.93, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: OQXNZVITQQXASN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 275.29, ALogP 1.59, HBA 4, HBD 1, PSA 90.37, QED 0.54
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12
InChIKey: AFFJTSUEUAVTPG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P47809
Assay: Binding affinity to GST tagged mouse MKK4 expressed in Escherichia coli expression system measured by Kinomescan assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 527.58, ALogP 5.21, HBA 6, HBD 2, PSA 117.7, QED 0.27
Compound (SMILES): Cc1nc(NCCO)cc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)n1
InChIKey: FNEDDGRJWXWDNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type ABL1 (unknown origin) using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 419.9, ALogP 3, HBA 9, HBD 4, PSA 124.95, QED 0.46
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)C1
InChIKey: NVMWXSIUASUCHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.5, ALogP 3.18, HBA 6, HBD 2, PSA 114.95, QED 0.42
Compound (SMILES): Cc1[nH]c(C(=O)N(c2nc3ccc(C(=O)O)cc3s2)C2CC2)c(Cl)c1Cl
InChIKey: HKGIQYKOHZBOTG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.28, ALogP 4.75, HBA 4, HBD 2, PSA 86.29, QED 0.65
Compound (SMILES): CCOc1ncc(C(N)=O)c2nc(C3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)[nH]c12
InChIKey: ZCJDTFHKESVXSL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 569.6, ALogP 3.44, HBA 7, HBD 3, PSA 159.95, QED 0.27
Compound (SMILES): CCCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: HRUAFBRSGPOXMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase L100I mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 466.5, ALogP 6.46, HBA 6, HBD 1, PSA 88.63, QED 0.34
Compound (SMILES): c1ccc2c(-c3ccc4ncncc4c3)c[nH]c2c1
InChIKey: QVDRNYOAEJMLAL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)c1cccc(F)c1
InChIKey: OOHSQQBXCQXGNM-FKSKYRLFSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 435.46, ALogP 3.25, HBA 6, HBD 2, PSA 83.92, QED 0.64
Compound (SMILES): Cc1cccc(-c2nc(CNc3ccc(C(=O)NO)cc3)n(-c3ccccc3)n2)c1
InChIKey: NTIKCCDQCCURKB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 280.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.45, ALogP 3.97, HBA 6, HBD 3, PSA 92.07, QED 0.34
Compound (SMILES): Cn1ncc(NCc2cccc(N)c2)c(Cl)c1=O
InChIKey: UXJGEQZJSARLEN-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 264.72, ALogP 1.63, HBA 5, HBD 2, PSA 72.94, QED 0.83
Compound (SMILES): CC(C)C[C@@H](NC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO
InChIKey: CKLSCPSYRMMMGU-CYBMUJFWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 375.43, ALogP 0.71, HBA 6, HBD 4, PSA 126.48, QED 0.45
Compound (SMILES): c1ccc([C@@H]2CCC[C@H](CCN3CCCC3)O2)cc1
InChIKey: HRRSTZUNRHHAEU-SJORKVTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by solid scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 259.39, ALogP 3.78, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cl.NCCNC(=O)c1ccc(-c2ccc(Cl)c(F)c2)[nH]1
InChIKey: SEFNOWOBDAGKLX-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 281.72, ALogP 2.16, HBA 2, HBD 3, PSA 70.91, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
InChIKey: HEVXFSPURLYARR-QORCZRPOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of (Dabcyl)KTSAVLQSGFRKM(Glu) peptide substrate and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 601.75, ALogP 1.96, HBA 7, HBD 5, PSA 171.8, QED 0.18
Compound (SMILES): N#Cc1cccc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)c1
InChIKey: FYQUIEFYDKXWFB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.4, ALogP 3.66, HBA 4, HBD 0, PSA 66.22, QED 0.72
Compound (SMILES): COc1cc(NC(=O)[C@@H](C)N)ccc1-c1cnco1
InChIKey: POTIWNVGPYXWCO-MRVPVSSYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 261.28, ALogP 1.64, HBA 5, HBD 2, PSA 90.38, QED 0.87
Compound (SMILES): C#CCNC1CCc2c(SCc3cccc(Cl)c3)cccc21
InChIKey: FHZOVQZBWNCVCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 23270 nM (pChEMBL 4.630000114440918)
Descriptors: MW 327.88, ALogP 4.84, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1CN1CCCC1
InChIKey: HLLYNFMNKJGCNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 451.59, ALogP 5.52, HBA 5, HBD 0, PSA 41.74, QED 0.42
Compound (SMILES): CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RCQLJPMEVONOSW-GGHZGINBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 516.69, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.47
Compound (SMILES): O=C(O)c1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
InChIKey: KAIGENGZIZRWMW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.09, ALogP 4.1, HBA 4, HBD 3, PSA 95.08, QED 0.57
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5F)cc4)[nH]c23)CC1
InChIKey: HGXKBKYPMMTKKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 489.48, ALogP 3.84, HBA 5, HBD 2, PSA 105.72, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCC(F)(F)F)C(c1ccccc1)c1ccccc1
InChIKey: LXJSMSLHNIPOJS-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 456.51, ALogP 4.06, HBA 3, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NCC5CC5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIKey: GXXYXXRFZGVGEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 468.48, ALogP 5.21, HBA 5, HBD 3, PSA 87.63, QED 0.35
Compound (SMILES): C[C@](O)(Cn1cncn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BMJMZDTWBQJLLX-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.28, ALogP 1.56, HBA 6, HBD 2, PSA 103.83, QED 0.88
Compound (SMILES): O=C(O)c1ccc(CN2CCC[C@H](OCc3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)cc1
InChIKey: PUXAQWJDFRQMTO-DQEYMECFSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of full length PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 120 mins followed by addition of ADP-Glo max reagent incubated for 40 mins
Measurement: EC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 470.4, ALogP 6.61, HBA 3, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccccc3)c2)cc1
InChIKey: VUIYOLOCBBVEGW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of recombinant human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 91340 nM (pChEMBL 4.039999961853027)
Descriptors: MW 331.37, ALogP 4.61, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cc1nc2ccc(NCc3cc(Br)ccc3O)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: HLAPYBHZEQINSG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 494.78, ALogP 5.99, HBA 6, HBD 2, PSA 75.34, QED 0.32
Compound (SMILES): NCCCCC1(C(=O)O)CN(CC2CCCCC2)CCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: XWJHIWXVFDQHNS-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.41, ALogP 2.11, HBA 4, HBD 3, PSA 103.86, QED 0.48
Compound (SMILES): O=C(NC[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)C1CC1
InChIKey: GEIMTWCIADEKRW-YXWRBFHGSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 395.46, ALogP 2.45, HBA 6, HBD 2, PSA 83.92, QED 0.78
Compound (SMILES): CNC(=O)CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: YSBWPORVNMMWTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.51, ALogP 2.71, HBA 4, HBD 1, PSA 71.41, QED 0.64
Compound (SMILES): C[C@H](C(=O)N[C@H](CO)c1cc(F)cc(N2CCN(C)CC2)c1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIKey: JOKNDOXUQUXESO-ACSYHNTCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 652.17, ALogP 3.47, HBA 9, HBD 3, PSA 123.16, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1)c1ccccc1OC(F)(F)F
InChIKey: UTUHRJJKIWDZCU-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.45, ALogP 4.77, HBA 8, HBD 1, PSA 107.71, QED 0.36
Compound (SMILES): CC(=O)NCSC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CC(=O)NCCCC[C@@H](C(=O)NC(Cc2cnc[nH]2)C(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: NTEMESDVXOTAOF-HALDCQEFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to N-terminal His-tagged human JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus-infected Sf21 cells by Microscale thermophoresis analysis
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1385.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(-c3cccc(C(N)=O)c3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: QHRWNUPCYXTGBJ-XKIFMCPMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1168.43
Compound (SMILES): O=CN1Cc2cc(S(=O)(=O)CC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TUMWNEOCLIEIOQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 550.48, ALogP 3.83, HBA 5, HBD 2, PSA 103.78, QED 0.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@H]7CCC[C@H](N(C)C)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
InChIKey: QDQIKOGMHYKXFS-IYIZQNKPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 764.93, ALogP 5.68, HBA 9, HBD 3, PSA 158.01, QED 0.2
Compound (SMILES): Oc1c(F)cc(Nc2ncc3ccn(-c4ccc(N5CCOCC5)cc4)c3n2)cc1F
InChIKey: CACKGVOWAJCUIK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 423.42, ALogP 3.98, HBA 7, HBD 2, PSA 75.44, QED 0.48
Compound (SMILES): O=C(O)c1cccc(COc2cccc(C(F)F)c2)c1
InChIKey: FBQQHNHIIKXTGF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 278.25, ALogP 3.9, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1CC(F)(F)F)C23
InChIKey: DSHXJQZGFPNTHF-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 568.45, ALogP 3.66, HBA 7, HBD 1, PSA 82.42, QED 0.57
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=C(O)c1cc(O)ccc1O
InChIKey: YKOSEELBXXJHFC-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): N#Cc1cnc(Nc2ncc(C(F)(F)F)c(NC[C@H]3CNCCO3)n2)cn1
InChIKey: MFEDRLOGGREMJD-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 380.33, ALogP 1.3, HBA 9, HBD 3, PSA 120.67, QED 0.7
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CNCCO)cc4OC)c3C)c2C)ccc1CNCCO
InChIKey: VFLSNODXEJEHIO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 540.7, ALogP 5.49, HBA 6, HBD 4, PSA 82.98, QED 0.17
Compound (SMILES): Nc1nc(CO)cn2c1nc1ccccc12
InChIKey: WJRCPNMBNAPFCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 214.23, ALogP 0.96, HBA 5, HBD 2, PSA 76.44, QED 0.63
Compound (SMILES): COc1ccc(C(=O)O)cc1O[C@@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: UOLZTFZHTJJOAX-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.5, ALogP 4.87, HBA 6, HBD 2, PSA 102.29, QED 0.55
Compound (SMILES): O=C(O)c1[nH]nnc1Sc1ccc(Cl)cc1
InChIKey: VNWOQPDTXJOYDK-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of recombinant human GOX expressed in Escherichia coli C41 (DE3) using glycolate as substrate preincubated for 10 mins followed by substrate addition measured by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 255.69, ALogP 2.31, HBA 4, HBD 2, PSA 78.87, QED 0.88
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-n2ccnc2)cc1
InChIKey: KYOUUIHOGWVWAW-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.45, ALogP 2.17, HBA 7, HBD 2, PSA 90.88, QED 0.7
Compound (SMILES): CC(=O)c1cccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)c1
InChIKey: FCOWIKWIGBTHDJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 371.44, ALogP 3.67, HBA 4, HBD 1, PSA 76.29, QED 0.69
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(C(=O)O)cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: CAGHHIGVYLRUJI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 520, ALogP 5.07, HBA 6, HBD 2, PSA 122.9, QED 0.38
Compound (SMILES): N#Cc1cnc(NCc2ccccc2C(F)(F)F)cc1N[C@H]1C[C@H](C(N)=O)C1
InChIKey: NWGBYGYHROJFLD-MQMHXKEQSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.38, ALogP 3.26, HBA 5, HBD 3, PSA 103.83, QED 0.7
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)cccc2c1
InChIKey: MREIKMRVSAOCHR-RMIANRRMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombinant KRAS G12D mutant (1 to 169 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 593.08, ALogP 5.24, HBA 8, HBD 2, PSA 86.64, QED 0.33
Compound (SMILES): CC(C)(C)NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: SBBWEMNNOSYAIQ-SVBPBHIXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 444.62, ALogP 4.69, HBA 3, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): O=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(Cl)cc1
InChIKey: OPGPIFMCCIAMNE-KEKNWZKVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at muscarinic M3 receptor (unknown origin)
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 396.92, ALogP 4.52, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): COc1cccc(COc2ccc([C@H](NC(=O)c3ccc(C(=O)c4ccccc4)cc3)C(=O)Nc3cccc(C(N)=O)c3)cc2)c1
InChIKey: POZOATHYURJGQK-XIFFEERXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 613.67, ALogP 5.71, HBA 6, HBD 3, PSA 136.82, QED 0.15
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCCC2=O)C(=O)Nc2ccc(Br)cc21
InChIKey: FHNFVIJEXLIUHK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.27, ALogP 2.13, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: VLEHEXCZVZHJTG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 520.63, ALogP 5.46, HBA 6, HBD 0, PSA 89.29, QED 0.37
Compound (SMILES): CN1CCC(N(C)c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: RIYOSGWBSYGBOO-GJZUVCINSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 433.64, ALogP 3.64, HBA 5, HBD 1, PSA 34.64, QED 0.78
Compound (SMILES): Cc1cccc(-n2cc(-c3ccc(/C=C4\C(=O)Nc5ccc(F)cc54)cc3)nn2)c1
InChIKey: FOELXJQRQANWNO-MTJSOVHGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 expressed in Baculovirus expression system using ADP-Glo as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 89160 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.43, ALogP 4.87, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Cc1c(-c2nc3c(-c4ccc5c(c4)CCC[C@@H]5NC(=O)c4nc(C(C)(C)C)no4)ccnc3[nH]2)cnn1C(C)C
InChIKey: YHVGIUIWPVYQHA-QHCPKHFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.66, ALogP 5.87, HBA 8, HBD 2, PSA 127.41, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccc(Br)cc13)N(C=O)CC2
InChIKey: LDASIVJNKFLOLC-IBGZPJMESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 429.31, ALogP 4.25, HBA 3, HBD 1, PSA 54.56, QED 0.62
Compound (SMILES): CCCCc1oc2ccc(NS(=O)(=O)C3CCCCC3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: XFWLEDXQDLTTNC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 624.89, ALogP 8.75, HBA 6, HBD 1, PSA 88.85, QED 0.11
Compound (SMILES): CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(N)(=O)=O)cn2)cc1CO
InChIKey: UYFPVPNDUPZXJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 425.51, ALogP 1.61, HBA 8, HBD 3, PSA 144.86, QED 0.49
Compound (SMILES): CN(C(=O)NCCCl)c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: WRMKQFSFTFAZFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.27, ALogP 4.41, HBA 4, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): c1cc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccsc4)cc3)cc2)cs1
InChIKey: GUZJVJMQJVBOIO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 509.7, ALogP 7.65, HBA 6, HBD 1, PSA 47.04, QED 0.24
Compound (SMILES): O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nnc[nH]1
InChIKey: IANKDRVIJFNMOB-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 381.48, ALogP 2.48, HBA 4, HBD 1, PSA 82.19, QED 0.83
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(NC(C)(C)C)n2)CC1
InChIKey: SVNCTVMMLBLZLT-XYPYZODXSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 321.43, ALogP 2.16, HBA 6, HBD 3, PSA 102.16, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccncc1
InChIKey: MWPGLYCXWOQBRR-ODOXVIPUSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 587.67, ALogP 4.76, HBA 6, HBD 2, PSA 114.46, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C)c(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)c2C)cc1C(F)(F)F
InChIKey: NQKVTKFQDDGITH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 510.52, ALogP 5.36, HBA 5, HBD 3, PSA 104.7, QED 0.32
Compound (SMILES): COC(=O)C1CCC2CC(O)C1N2c1ccccc1
InChIKey: DZXUNLRDTLQODP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human wild type SERT expressed in COS7 cells assessed as inhibition of [3H]5HT uptake measured for 40 hrs by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 261.32, ALogP 1.58, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: VHBWPFHJZLCJHS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.66, ALogP 7.68, HBA 4, HBD 0, PSA 42.68, QED 0.16
Compound (SMILES): O=C(NNC1C2CC3CC(C2)CC1C3)c1ccc(C(F)(F)F)cc1
InChIKey: QDPJDJANNFBCGF-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.37, ALogP 3.76, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccc3c(c2)C=C([N+](=O)[O-])C(C(F)(F)F)O3)cc1
InChIKey: YHEJLDMRDBHXIJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.29, ALogP 3.73, HBA 4, HBD 1, PSA 89.67, QED 0.48
Compound (SMILES): CCN1CCN(CCc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIKey: NZVRHBZPZQDHJU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 514.58, ALogP 3.61, HBA 6, HBD 1, PSA 77.17, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c1ncn2CC1CN(CCP(=O)([O-])[O-])CCN1CCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZGKDCXGSEFSPRW-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by Hanes-plot based method
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 450.33, ALogP -1.54, HBA 8, HBD 5, PSA 185.11, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)Nc2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O
InChIKey: NBOZMFJSPZHKKK-MEQWQQMJSA-N
Target: Glycine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14749
Assay: Inhibition of N-terminal His-tagged human recombinant Glycine-N-methyltransferase (1 to 295 residues) expressed in Escherichia coli using glycine and SAM as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.35, ALogP -0.64, HBA 10, HBD 5, PSA 185.71, QED 0.38
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC[C@H]3CCCNC3)n2)cn1
InChIKey: QSXWOLHIAYKFGE-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 110.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.37, ALogP 2.92, HBA 7, HBD 3, PSA 98.55, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3)cc2)CC1
InChIKey: YYESJPAMTMHSLH-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 635.64, ALogP 6.9, HBA 7, HBD 2, PSA 126.65, QED 0.24
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1cccc(F)c1F
InChIKey: KWTODQKWWJCVTG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 443.8, ALogP 5.24, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): NC1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc6cnccc6c5)cnc4cn3)cc2)CC1
InChIKey: XEUHVTVNJONCLA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 448.53, ALogP 4.17, HBA 6, HBD 1, PSA 89.41, QED 0.45
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: DYTURKHMGUMVBB-QZFRTWIZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 478.64, ALogP 5.26, HBA 3, HBD 3, PSA 61.36, QED 0.28
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ncccc43)C[C@@H]21
InChIKey: YAZAPNJJLSTVRV-UMHCODORSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.91, ALogP 4.49, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)N2CCOCC2)cc(CCCCC)cc1OC(=O)N1CCOCC1
InChIKey: ZFUJAVCOKRFKCQ-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 540.7, ALogP 6.1, HBA 6, HBD 0, PSA 77.54, QED 0.29