lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells assessed as antiproliferative activity incubated for 72 hrs by CCK8 assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): O=C(O)c1cccc(COc2cccc(-c3ccc(F)cc3)c2)c1
InChIKey: CBKQVOINZWJPNW-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.33, ALogP 4.77, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)Nc2ccc(I)cc21
InChIKey: LYOACLKGYOOPGE-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 427.24, ALogP 1.59, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): O=c1cc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)c2ccccc2o1
InChIKey: QZGMNWXEWODPIB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.32, ALogP 1.67, HBA 9, HBD 1, PSA 120.59, QED 0.53
Compound (SMILES): NC(=O)c1c(F)ccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: QPNHHADIXCMEBS-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 415.39, ALogP 4.62, HBA 3, HBD 1, PSA 59.22, QED 0.63
Compound (SMILES): Cc1cc(NC(C)C)c2cccc(Cl)c2n1
InChIKey: IAMQWPAISKORLN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity incubated for 12 to 14 hrs by hybrid reporter gene assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 234.73, ALogP 4.02, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIKey: CXWUSAWZABSDFH-FQEVSTJZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C/C51S/C80L/C118S mutant (unknown origin) pretreated for 60 mins followed by recombinant SOS addition by SOS-catalyzed nucleotide exchange-based TR-FRET analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 600.67, ALogP 5.18, HBA 8, HBD 0, PSA 93.45, QED 0.3
Compound (SMILES): N#CC1(NC(=O)CN(Cc2ccccc2)C(=O)Cc2ccccc2)CC1
InChIKey: UKDYUQFAHFHOIZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.42, ALogP 2.43, HBA 3, HBD 1, PSA 73.2, QED 0.84
Compound (SMILES): COc1cc(F)cc([C@@H](CO)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
InChIKey: SIHMNDBGFIHSHV-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 570.02, ALogP 3.34, HBA 8, HBD 3, PSA 125.91, QED 0.36
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2c1
InChIKey: HGMMQCMKBSYTFD-WRPOGVCQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 488.54, ALogP 2.09, HBA 10, HBD 2, PSA 107.85, QED 0.51
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c(O)c1-c1c(OC)cccc1OC
InChIKey: BCINEYMTISNZFK-LJQANCHMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 476.57, ALogP 4.74, HBA 5, HBD 2, PSA 91.86, QED 0.49
Compound (SMILES): Cn1cncc1-c1cccc(Cl)c1
InChIKey: GQELZXDBAVDHAB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 192.65, ALogP 2.74, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(Cl)cc1
InChIKey: HXLHHYPRJYILKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 215.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 366.83, ALogP 2.44, HBA 4, HBD 2, PSA 106.33, QED 0.63
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: FVIWHTVYXWHHSP-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 336.44, ALogP 3.6, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(CCc1ccncc1-c1ccc2ccccc2c1)N1CCOCC1
InChIKey: YYDMRMFFKNWYSK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 346.43, ALogP 3.69, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): CSc1ccc(NC2=C(c3ccccc3C(F)(F)F)C(=O)NC2=O)cc1
InChIKey: HTAPVEISXLGXRH-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 378.38, ALogP 3.91, HBA 4, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): COc1cc(Nc2nsc3ccccc23)cc(OC)c1
InChIKey: VITJWQGYLIMHDA-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha (unknown origin) expressed in 786-O cells measured after 24 hrs by HRE based luciferase reporter gene assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 286.36, ALogP 4.06, HBA 5, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): CCNC(=O)c1ccc(OCc2ccncc2)c(-c2cn(C)nn2)c1
InChIKey: ROOBRVIMTBRWTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.38, ALogP 2.21, HBA 6, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)C[C@@H]1O
InChIKey: KIDRXSDFGBELIZ-FCEWJHQRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.53, ALogP 0.72, HBA 10, HBD 3, PSA 162.32, QED 0.38
Compound (SMILES): COc1cccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)c1OC
InChIKey: MCBGNELDHPINOP-QFEZKATASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6456.7 nM (pChEMBL 5.190000057220459)
Descriptors: MW 511.59, ALogP 3.03, HBA 9, HBD 2, PSA 137.9, QED 0.28
Compound (SMILES): c1ccc([C@@H]2CCC[C@H](CCNCC3CCCCC3)O2)cc1
InChIKey: ZSVPNFIKILBFIS-UXHICEINSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): O=C(O)c1cccc(COc2ccc3sccc3c2)c1
InChIKey: ATXYUMGXDFHYLX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 284.34, ALogP 4.18, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)C)c12
InChIKey: FDHGHADAIXQJFA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 352.39, ALogP 3.74, HBA 6, HBD 1, PSA 85.94, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1ccc([N+](=O)[O-])cc1
InChIKey: CQNWLYUGTVHPNE-TZIWHRDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 411.46, ALogP 2.94, HBA 6, HBD 1, PSA 93.94, QED 0.43
Compound (SMILES): CC#CC(=O)N1CC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)[nH]c23)C1
InChIKey: GILGGCGVESZTCQ-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 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 457.47, ALogP 3.31, HBA 5, HBD 2, PSA 105.72, QED 0.45
Compound (SMILES): O=C(Nc1ccc2sncc2c1)c1ncc(Cl)s1
InChIKey: JVTALTKEIKGCRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 295.78, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(NCCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: ZLSPICOSXUWCHB-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.45, ALogP 3.9, HBA 4, HBD 2, PSA 65.46, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: VTEWPNVCMXKNHK-CZZAWVRFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 2135.43
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCN(c2cccc(CNCCO)n2)C1=O
InChIKey: GWCFGQILMIUTTL-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.53, ALogP 3.36, HBA 6, HBD 2, PSA 87.16, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(C(C)C)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JIFYQOYEQOFQRW-DICXZTSXSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 500.59, ALogP 6.86, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): CN(C)c1ncc(Cl)c(-c2cnn3ncccc23)n1
InChIKey: FBGIFTULGLUUBW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 274.72, ALogP 1.91, HBA 6, HBD 0, PSA 59.21, QED 0.71
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cncc(Cc2cccc(C(F)(F)F)c2)c1
InChIKey: XEWIYNJTSFAXSH-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 397.4, ALogP 4.48, HBA 3, HBD 1, PSA 59.22, QED 0.71
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCCCCCOc5cccc6c5c5c(n6CCc6cccc(OC)c6)-c6ccccc6C5=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: JDUVLAHOBRNUGQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 849.04, ALogP 12.32, HBA 8, HBD 0, PSA 80.92, QED 0.08
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)CC1
InChIKey: VIXDPSGEDJDTII-SZPZYZBQSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 517.68, ALogP 3.91, HBA 8, HBD 2, PSA 95.39, QED 0.51
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(OC(F)(F)F)c3)n2)C[C@@H]1O
InChIKey: KQFOWIKAKTVDSF-CLCXKQKWSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 556.52, ALogP 1.62, HBA 11, HBD 3, PSA 171.55, QED 0.31
Compound (SMILES): O=C(NCC(=O)N1CCCC1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: OTDIBMKFZUQYHI-IBGZPJMESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 465.51, ALogP 0.26, HBA 6, HBD 2, PSA 128.78, QED 0.56
Compound (SMILES): Cn1c(-c2ccccc2)cc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ccnc21
InChIKey: BCZOXFYHVGEAPI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.49, ALogP 6.26, HBA 3, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of 6His-Thr-BRD2 (1 to 473 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): Cc1cc2occ(-c3nc(-c4ccccc4)c(-c4ccccc4)n3-c3ccc(Cl)c(Cl)c3)c(=O)c2cc1Cl
InChIKey: XNUWMPOQRIYTDT-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha in human A498 cells assessed as decrease in relaxation of supercoiled DNA at 10 uM
Measurement: IC50 = 39880 nM (pChEMBL 4.400000095367432)
Descriptors: MW 557.86, ALogP 9.25, HBA 4, HBD 0, PSA 48.03, QED 0.22
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN(CCCCNC(=O)c3cc4ccccc4o3)C2)c1O
InChIKey: HCJSXNXLTDYAKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 542.08, ALogP 5.01, HBA 6, HBD 3, PSA 104.04, QED 0.29
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3C(F)(F)F)c(=O)oc2c1
InChIKey: KGYXZMFMILEIEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 446.51, ALogP 7.36, HBA 3, HBD 1, PSA 50.44, QED 0.29
Compound (SMILES): CC(C)c1noc(N2CCC(N(c3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)C(F)(F)F)CC2)n1
InChIKey: KOHWFUOMWLTPDC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 551.6, ALogP 4.08, HBA 10, HBD 0, PSA 108.56, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(OC)c(Cl)c3)n2)cc1
InChIKey: BTBCDUZQIJRCLF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 34.74 nM (pChEMBL 7.460000038146973)
Descriptors: MW 451.84, ALogP 5, HBA 6, HBD 3, PSA 88.17, QED 0.49
Compound (SMILES): CC[C@@H](c1ccccc1)n1nc(C(=O)NC)cc1C(=O)N[C@H]1[C@@H]2C[C@@H](O)C[C@@H]21
InChIKey: IJYJMCWPKOTBOP-BBHOWBALSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.46, ALogP 1.74, HBA 5, HBD 3, PSA 96.25, QED 0.71
Compound (SMILES): O=c1[nH]cc(Nc2cccc(Br)c2)cc1-c1cccc2[nH]ccc12
InChIKey: HULYWQLAFAOQQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.25, ALogP 5.03, HBA 2, HBD 3, PSA 60.68, QED 0.47
Compound (SMILES): Cl.Nc1c2c(nc3c(Br)cc(Br)cc13)CCCCC2
InChIKey: YHIWKKZYTRKUQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.09, ALogP 4.61, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(Cc3n[nH]c(=O)o3)cc(=O)n(C3CC3)c12
InChIKey: JFQZZVALWNJFCJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 60 mins by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.49, ALogP 2.37, HBA 7, HBD 2, PSA 110.15, QED 0.63
Compound (SMILES): O=C(CCn1cnnn1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIKey: FNXKQACPFRDYEB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.35, ALogP 1.59, HBA 6, HBD 1, PSA 84.14, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCC(F)(F)CC3)nc(Nc3ccccc3)c2cc1OC.O=C(O)C(F)(F)F
InChIKey: JUJCAQDXQQVDQO-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 400.43, ALogP 4.63, HBA 6, HBD 1, PSA 59.51, QED 0.67
Compound (SMILES): COCC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: RKYGMCSLWMPQPS-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 554.47, ALogP 3.07, HBA 6, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O/N=C(/Nc1ccc(F)c(C(F)(F)F)c1)c1ccc2occc2c1
InChIKey: FBEDSQOYJWGCIF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 338.26, ALogP 4.84, HBA 3, HBD 2, PSA 57.76, QED 0.23
Compound (SMILES): CNCc1ccc2c(c1)[C@@H](CC[C@@H](O)CO)[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: USDYYEAFZFCNDH-MOTCQMIPSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 AD8 infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 535.02, ALogP 1.32, HBA 6, HBD 8, PSA 172.59, QED 0.13
Compound (SMILES): CNCCC(Oc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: OEQIGTWNCYKBKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 310.22, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3F)cc2)o1
InChIKey: UEGAXFMSGQNRAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.43, ALogP 4.83, HBA 6, HBD 0, PSA 59.46, QED 0.42
Compound (SMILES): CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(C)cc1
InChIKey: JYMDCPRDDLMNBL-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 336.4, ALogP 2.37, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): O=C1c2cnccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: GBNYKTSHWVBTQJ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.4, ALogP 2.37, HBA 8, HBD 1, PSA 97.54, QED 0.54
Compound (SMILES): COc1ccc2c(=O)c(/C=C/c3ccc(N(C)C)cc3)coc2c1
InChIKey: NKHCKNUVBPTGTQ-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 321.38, ALogP 4.04, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): [O-][S+]1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: UGLMDRPTTBWXIB-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.38, ALogP 3.32, HBA 4, HBD 2, PSA 93.31, QED 0.49
Compound (SMILES): Cc1ccc(C(C)NC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1
InChIKey: LIBHXUIZGKHXII-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 374.51, ALogP 2.65, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): Nc1cc(Br)ccc1C(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIKey: YQBUPRUZTCIPJC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 catalytic domain (unknown origin) using UbA10 as substrate incubated with substrate for 75 mins followed by compound addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 491.77, ALogP 3.06, HBA 6, HBD 2, PSA 101.45, QED 0.55
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RWQZSXGTDPICOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 482.43, ALogP 4.13, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: TZEWBPGVTYPITP-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 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 489.01, ALogP 2.71, HBA 10, HBD 3, PSA 119.4, QED 0.46
Compound (SMILES): Oc1cc(N2CCc3c(nc(OCC4(CN5CCOCC5)CC4)nc3N3CC4CCC(C3)N4)C2)c2c(I)cccc2c1
InChIKey: MWSOTQXCCZLZSY-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant his-tagged KRAS G12D mutant (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of GDP-GTP exchange rate in presence of recombinant SOS1/GMPPNP incubated for 1 hr by BODIPY fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 682.61, ALogP 3.93, HBA 9, HBD 2, PSA 86.22, QED 0.36
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)cc3n([C@H](c3cc(C)on3)C3CCOCC3)c2c1
InChIKey: DIBNHWMOCZSWAS-MPJYBERFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 518.59, ALogP 4.97, HBA 9, HBD 1, PSA 104.02, QED 0.35
Compound (SMILES): NC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12
InChIKey: GHEFDAYKXXNPRU-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 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 403.42, ALogP 3.18, HBA 6, HBD 2, PSA 94.54, QED 0.53
Compound (SMILES): CCc1c(C)c(-c2c[nH]nc2C(F)(F)F)nc2ccc3[nH]ncc3c12
InChIKey: HMAFXPLOLABOEY-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 345.33, ALogP 4.39, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](C(N)=O)C(C)C
InChIKey: CHNSQRKXYCGXQK-AQZMQOMZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 724.94, ALogP 3.88, HBA 7, HBD 6, PSA 192.19, QED 0.13
Compound (SMILES): O=C(O)c1ccc(N/C=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: DPGOLZQNGZZMNY-HMMYKYKNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.45, ALogP 3.99, HBA 5, HBD 2, PSA 100.54, QED 0.45
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)NCc7ccco7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CPFHFKZXNFOXJV-KACSAZHBSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 990.24, ALogP 3.59, HBA 16, HBD 9, PSA 259.46, QED 0.12
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2c1CSCC2
InChIKey: MCLXPZPWXVHTHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 530.65, ALogP 5.53, HBA 9, HBD 1, PSA 117.21, QED 0.31
Compound (SMILES): CCc1nc(N[C@H](CNC)c2cccc(F)c2)c2cccc(C(N)=O)c2n1
InChIKey: FLGUGRAWIWHCJF-MRXNPFEDSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.43, ALogP 2.8, HBA 5, HBD 3, PSA 92.93, QED 0.6
Compound (SMILES): O=C(Nc1ccc2[nH]c(=S)oc2c1)c1ccccc1
InChIKey: RDBVYRQQIVFYBZ-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 270.31, ALogP 3.74, HBA 3, HBD 2, PSA 58.03, QED 0.7
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)NO)cc2)nnc1-c1ccncc1
InChIKey: ZLWNIOZDEQOURO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 367.43, ALogP 2.94, HBA 7, HBD 2, PSA 92.93, QED 0.29
Compound (SMILES): CCOC(=O)CCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: DCKTWNMRJQPVLV-LGKHCZOZSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.45, ALogP -0.36, HBA 11, HBD 4, PSA 156.39, QED 0.3
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCN(CCCC)CCCC)c(I)c1
InChIKey: FMPWBMDYRWHMII-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 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 715.45, ALogP 8.89, HBA 4, HBD 0, PSA 42.68, QED 0.08
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1cccc2[nH]ccc12
InChIKey: GSJNKFKZXATUJK-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.43, ALogP 2.94, HBA 3, HBD 3, PSA 83.22, QED 0.66
Compound (SMILES): Cn1cnc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: DGWFLRMBMMLPMA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 400.49, ALogP 3.22, HBA 5, HBD 2, PSA 78.84, QED 0.54
Compound (SMILES): CC(C)CCOc1ccc(-c2nccc(O)n2)cc1C#N
InChIKey: DSXBBDBRBQAMBB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 283.33, ALogP 3.15, HBA 5, HBD 1, PSA 79.03, QED 0.91
Compound (SMILES): COc1ccc2cc(S(N)(=O)=O)c(=O)oc2c1
InChIKey: XVISITFDMZIESK-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 = 330.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 255.25, ALogP 0.45, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21
InChIKey: DRYBLTNKIICECT-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: The PI3-Kinase biochemical assay was optimized using the HTRF kit provided by Upstate (Millipore). The assay kit contains six reagents: 1) 4× Reaction Buffer; 2) native PIP2 (substrate); 3) Stop (EDTA); 4) Detection Mix A (Streptavidin-APC); 5) Detection Mix B (Eu-labeled Anti-GST plus GST-tagged PH-domain); 6) Detection Mix C. In addition, the following items were obtained or purchased; PI3Kinase (alpha 14-602, beta 14-603, gamma 14-558 and delta 14-604 from Upstate; Millipore), dithiothreitol (Sigma, D-5545), Adenosine-5′ triphosphate (InVitrogen, Cat#AS001A), native PIP3 (PI(3,4,5)P3, diC8, H+, CELLSIGNALS, INC. Cat #907) DMSO (Sigma, 472301).PI3Kinase Reaction Buffer is prepared by dilution the stock 1:4 with de-ionized water. DTT, PIP2 and Biotin-PIP3 were added to 1536 assay plate at a final concentration of 5 mM, 5 mM and 25 nM on the day of use. Enzyme addition and compound pre-incubation are initiated by the addition of 1.25 ul of PI3K (at twice its final concentration) in the 1× reaction buffer to all wells using a BioRaptor. Plates are incubated at room temperature for 15 minutes. Reactions are initiated by addition of 1.25 ul of 2× substrate solution (PIP2 and ATP in 1× reaction buffer) using BioRaptor. Plates are incubated in humidified chamber at room temperature for one hour. Reactions are quenched by addition of 0.625 uL of stop solution to all wells using the BioRaptor. The quenched reactions are then processed to detect product formation by adding 0.625 uL of Detection Solution to all wells using the BioRaptor (Detection mix C, Detection Mix A, and Detection Mix B combined together in an 18:1:1 ratio prepared 2 hours prior to use). Following a one hour incubation in the dark, the HTRF signal is measured on the Envision plate reader set for 330 nm excitation and dual emission detection at 620 nM (Eu) and 665 nM (APC).
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 438.49, ALogP 1.52, HBA 9, HBD 0, PSA 111.39, QED 0.59
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc(F)c(Cl)cc1F
InChIKey: WUGNNHAXQVIMBI-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.84, ALogP 4.67, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): F[C@H]1CCN(c2nccc(-c3cnn4ncccc34)n2)C1
InChIKey: CTKSUQYBSSCMMB-JTQLQIEISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 284.3, ALogP 1.73, HBA 6, HBD 0, PSA 59.21, QED 0.72
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@@H](Oc3ccc4cc(Cl)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: LSUJAZMWFUABKY-UYIBTEFRSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.91, ALogP 2.75, HBA 9, HBD 3, PSA 128.54, QED 0.42
Compound (SMILES): N=C(N)NCc1ccc(OCCOCCOCCOCCOCCOCCOCCn2nncc2COc2c(I)cc(Oc3c(I)cc(CC(=O)O)cc3I)cc2I)cc1
InChIKey: RTFWSKCZEKHNHO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alphavbeta3 receptor (unknown origin) in presence of fibrinogen incubated for 2 hrs by competitive binding assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1284.46
Compound (SMILES): CC(=O)c1ccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cc1F
InChIKey: CJDYHVJWVMNDRP-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 389.43, ALogP 3.81, HBA 4, HBD 1, PSA 76.29, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)N/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: IXYSJYAMXFWCNW-OXWOXFIQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 8908 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.42, ALogP 2.41, HBA 5, HBD 3, PSA 119.75, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)c(C[C@H]1COCCN1c1nc3c(s1)C(=O)NC(C)(C)C3)cn2C
InChIKey: JVSGBNZVDWHFDO-KRWDZBQOSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of human PIK3C2A using phosphatidylinositol as substrate and 10 uM ATP after 1 hr by TR-FRET based Adapta universal kinase assay
Measurement: IC50 = 9.57 nM (pChEMBL 8.020000457763672)
Descriptors: MW 481.62, ALogP 2.85, HBA 7, HBD 1, PSA 79.7, QED 0.62
Compound (SMILES): Nc1nc(Nc2ccccc2)nc2ccc(Br)cc12
InChIKey: MPGNABXYXOGUGH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in sf9 cells assessed as reversal of norepinephrine inhibition of [3H]DHAP binding to beta2 adrenoceptor by radioligand binding assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 315.17, ALogP 3.72, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): CCCOc1cc2c(cc1OCCC)C(=O)C(CC1(F)CCN(Cc3cccc(F)c3)CC1)C2
InChIKey: QQPXQMHATARCGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 471.59, ALogP 6.15, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccc(CNCCO)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: RRBHWAIYBWAHSZ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.55, ALogP 3.32, HBA 6, HBD 3, PSA 96.89, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cnccn4)n3)cc1)CC2
InChIKey: FVZONMPEQMDCTR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 622.69, ALogP 4.01, HBA 12, HBD 1, PSA 138.64, QED 0.23
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)C3CC3)sc2c1
InChIKey: JHDSITICBSAFEJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human c-Kit assessed as luminescence using poly (4:1 Glu, Tyr) peptide as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 1629.69 nM (pChEMBL 5.789999961853027)
Descriptors: MW 309.39, ALogP 4.02, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: UXMNMFIMTCHYIP-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.42, ALogP 3.71, HBA 5, HBD 2, PSA 91.22, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2cc(N3C[C@H]4C[C@H]4[C@@H]3Cc3ccccc3)[nH]c(=O)c2)CCO1
InChIKey: GCKKBGHFJIZIAB-QOJCHSLYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.48, ALogP 2.67, HBA 4, HBD 1, PSA 48.57, QED 0.91
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N(CC(=O)N[C@H](C#N)Cc1ccccc1)Cc1ccccc1
InChIKey: VKJLDYFITYYWMA-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human liver CatL using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 457.58, ALogP 3.61, HBA 5, HBD 1, PSA 91.02, QED 0.56
Compound (SMILES): CNC(=O)c1cc(C(=O)NC)n([C@@H](C)c2ccccc2)n1
InChIKey: AQSAECBYDJNVQV-JTQLQIEISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 286.34, ALogP 1.21, HBA 4, HBD 2, PSA 76.02, QED 0.89