lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1CC/C=C/C(O)C2CCC2CN2CC3(CCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: NDGLJLODQFERPU-GQCTYLIASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 585.17, ALogP 5, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XAAZYOXXBPRYRS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 812.95, ALogP 9.11, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COS(N)(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ZFMJBCDUMLVZJM-ROUWMTJPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 600.89, ALogP 5.45, HBA 6, HBD 2, PSA 138.78, QED 0.39
Compound (SMILES): CCNCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: YPGNGNROLOCUJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 381.48, ALogP 5.3, HBA 3, HBD 3, PSA 61.43, QED 0.35
Compound (SMILES): SC[C@H]1SC[C@@H]2Nc3ccccc3N21
InChIKey: PBXWHODMWKJRIF-NXEZZACHSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 224.35, ALogP 2.25, HBA 4, HBD 2, PSA 15.27, QED 0.71
Compound (SMILES): Nc1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
InChIKey: ZHRHIMOCSSNYTE-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 385.33, ALogP 1.18, HBA 7, HBD 3, PSA 153.53, QED 0.61
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: UXSXGTXGHKZLDG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 481.1 nM (pChEMBL 6.320000171661377)
Descriptors: MW 419.45, ALogP 2.14, HBA 9, HBD 2, PSA 124.33, QED 0.5
Compound (SMILES): COc1ccccc1-c1cc2ccccc2c2c1OP(=O)(O)Oc1c(-c3ccccc3OC)cc3ccccc3c1-2
InChIKey: VRPUXDXSXHXKCN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 560.54, ALogP 8.88, HBA 5, HBD 1, PSA 74.22, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)cc1
InChIKey: WHESKSKXFHVUOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 150.15 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.52, ALogP 3.41, HBA 8, HBD 3, PSA 105.47, QED 0.53
Compound (SMILES): Cc1cc(F)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: XUECAPPDLVRRFO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 340.4, ALogP 4.04, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): O=C(NC(Cc1ccc(F)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: NDNZOYVOZZVRHZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 394.4, ALogP 3.23, HBA 4, HBD 2, PSA 88.52, QED 0.61
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C/c1ccn[nH]1
InChIKey: RXNDABYNUUPXGA-WJDWOHSUSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 330.35, ALogP 3.15, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): CCCCCCN(C(C)=O)C(C(=O)NCc1ccccc1)c1ccc2cc(O)ccc2c1
InChIKey: CLYFQWXHPIOMKK-UHFFFAOYSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of N-terminal His-tagged mouse GOAT expressed in baculovirus infected insect cells
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 432.56, ALogP 5.33, HBA 3, HBD 2, PSA 69.64, QED 0.43
Compound (SMILES): COc1cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)cc(OC)c1OC
InChIKey: OVAZAZUCHCTQNI-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.56, ALogP 2.47, HBA 10, HBD 2, PSA 115.66, QED 0.45
Compound (SMILES): CCc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: JQQLQJPCXNPDNY-RWYGWLOXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 848.04, ALogP 8.37, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CCOc1cccc2c1OC(C)(C)C(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: FNENTYQTKREARC-FOKIKUJMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 774.96, ALogP 6.14, HBA 7, HBD 4, PSA 144.09, QED 0.19
Compound (SMILES): Cc1cccc(C)c1N(C)CCn1c(=O)n(Cc2ccccc2C(F)(F)F)c2ccccc21
InChIKey: XIPNFFSMJSYCIR-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 453.51, ALogP 5.62, HBA 4, HBD 0, PSA 30.17, QED 0.38
Compound (SMILES): O=C(O)Cc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1
InChIKey: CYTUHEGNOQJDTR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 313.74, ALogP 4.29, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): COC[C@@]12CC[C@@](c3cn4cc(C(=O)Nc5cccn(C6CC6)c5=O)c(OC(C)C)nc4n3)(CO1)C2
InChIKey: FUVJONRFFZVOBU-UIOOFZCWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 493.56, ALogP 3.1, HBA 9, HBD 1, PSA 108.98, QED 0.51
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCCSc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: LKBJNYLAUIITOV-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 382.46, ALogP 4.04, HBA 5, HBD 0, PSA 40.8, QED 0.63
Compound (SMILES): CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)Nc2nccc(C(F)(F)F)n2)s1.O=C(O)C(F)(F)F
InChIKey: KOGQRVWDGDPKHB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 521.59, ALogP 5.47, HBA 7, HBD 1, PSA 89.77, QED 0.33
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OCCn2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: SNVBJMMUFGDLKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 444.47, ALogP 4.1, HBA 7, HBD 1, PSA 86.86, QED 0.51
Compound (SMILES): O=C(c1ccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CC(C(=O)O[C@@H]2CN3CCC2CC3)(c2ccccc2)C1
InChIKey: QFRVKHZZZPVSQW-QPPIDDCLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 728.85, ALogP 4.67, HBA 9, HBD 4, PSA 144.43, QED 0.13
Compound (SMILES): CCS(=O)(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: OXEYNVYHDLCXBT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 407.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 453.57, ALogP 3.01, HBA 7, HBD 2, PSA 122.79, QED 0.46
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc3ccccc3n1)NC2(C)C
InChIKey: SOKITGOTJCBZJL-GPMSIDNRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1cccc(/C(C)=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2nc3ccccc3[nH]2)c1
InChIKey: ZNDXVACOIOUZJS-MUFRIFMGSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 517.57, ALogP 3.54, HBA 7, HBD 3, PSA 136.98, QED 0.26
Compound (SMILES): O=C1C(c2cc(-c3cccc(Cl)c3)no2)=CS(=O)(=O)c2ccccc21
InChIKey: WKILVIIHMNHMGM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 371.8, ALogP 4.01, HBA 5, HBD 0, PSA 77.24, QED 0.68
Compound (SMILES): Cc1cc(C#N)ncc1Nc1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: WNRPEWOKKBFKRS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 372.4, ALogP 2.4, HBA 10, HBD 3, PSA 143.25, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O
InChIKey: VQOGUCAYRQZDEE-LJMWFQQTSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1217.3
Compound (SMILES): C[C@H]1CN(C2CCN(c3cc(Cl)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: GQUVGWGVUVRLTF-KKSFZXQISA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.38, ALogP 4.69, HBA 4, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(Cl)cc1Cl
InChIKey: JDSOUZWKOBDOGP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 398.25, ALogP 1.08, HBA 7, HBD 5, PSA 154.24, QED 0.37
Compound (SMILES): COc1cc(F)c(O[C@H]2C[C@@](C)(C(=O)O)C2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: QRDQGXWXZCMDCI-LSOGSSPMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 516.61, ALogP 3.92, HBA 5, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): CCC(=O)N(c1c(C)cccc1CC)C1CCN(CCc2ccccc2)CC1
InChIKey: JAPBHWFJTWOVCK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.56, ALogP 5.01, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1
InChIKey: JSKFFLJMHYZDNS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 338.41, ALogP 3.6, HBA 6, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): O=C(c1ccc(Cn2cnnn2)cc1)N1CCCC(Nc2ccc3c(c2)OCO3)C1
InChIKey: MUPWGQBYOQOPLY-UHFFFAOYSA-N
Target: Insulin-like growth factor 2 mRNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZI8
Assay: Inhibition of full length recombinant IGF2BP1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 30450 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.45, ALogP 2.17, HBA 8, HBD 1, PSA 94.4, QED 0.69
Compound (SMILES): CC(=O)N1C(=O)NC(C)=C(C(=O)OCC2CCCCC2)C1c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: QVTOIPFTHOYZDJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 2325 nM (pChEMBL 5.630000114440918)
Descriptors: MW 506.55, ALogP 5.09, HBA 6, HBD 1, PSA 94.17, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(Nc3cnn(C)c3)ncc2c1
InChIKey: WAFNNGRPRPLHDW-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of flag-tagged DDR2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 502.5, ALogP 6.35, HBA 6, HBD 2, PSA 84.73, QED 0.29
Compound (SMILES): COCCNC(=O)c1cc2c(s1)C(=O)c1c(C)noc1C2=O
InChIKey: SCWAGFYLDRFUGG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 320.33, ALogP 1.2, HBA 7, HBD 1, PSA 98.5, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIKey: LOUVZWMFNVWAHY-UHFFFAOYSA-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 546.67, ALogP 3.49, HBA 6, HBD 2, PSA 144.07, QED 0.4
Compound (SMILES): CCn1cc(-c2ccc(C#N)cc2)c2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc21
InChIKey: ZKGJSFFUMZNJCG-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 520.6, ALogP 6.2, HBA 6, HBD 1, PSA 88.01, QED 0.28
Compound (SMILES): CC1(CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2N2CCc3cc(F)c(O[C@H]4CC[C@@](C)(C(=O)O)CC4)cc3C2=O)CCC1
InChIKey: JGLMSPGHRXWNOV-OIVIFXHFSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 540.68, ALogP 4.96, HBA 4, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): O=C(CSc1nnc(-c2ccc3ncccc3c2)o1)NCCc1cccc(F)c1
InChIKey: SSPDLOMUBNQTLS-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 408.46, ALogP 3.87, HBA 6, HBD 1, PSA 80.91, QED 0.47
Compound (SMILES): CC1C/C=C/C(O)C2CCC2CN2CC3(CCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1C
InChIKey: ISJBGABZIRLDNK-HWKANZROSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 585.17, ALogP 4.85, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CCN1C(=O)[C@H](C)N(C(=O)Cc2c(OC)ccc3c2Oc2c(ccc(OC)c2CC(=O)O)C3(C)C)[C@@H]1c1cc([N+](=O)[O-])cc(OC)c1OCC(=O)O
InChIKey: GMLVOFPHFCRHAS-USXNREEHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 721.72, ALogP 4.46, HBA 11, HBD 2, PSA 204.51, QED 0.19
Compound (SMILES): CCCCCCCCCCCCNC(=S)NCCCC[C@H](NS(C)(=O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: DRQJTIKBBAGTFG-HJOGWXRNSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged Sirt2 (50 to 356 residues) expressed in Escherichia coli using QPKKac as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 677.98, ALogP 1.2, HBA 7, HBD 9, PSA 233.42, QED 0.03
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccccc4Cl)s3)cc2)S1
InChIKey: JVDJJUWMYUUYAB-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 489, ALogP 5.06, HBA 8, HBD 2, PSA 101.05, QED 0.28
Compound (SMILES): c1ccc([C@H]2CCC[C@H](N3CCN(Cc4cccnc4)CC3)CC2)cc1
InChIKey: LEOHZUDNCHSZFZ-GOTSBHOMSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.52, ALogP 4.32, HBA 3, HBD 0, PSA 19.37, QED 0.77
Compound (SMILES): CCNc1ncnc(N)c1-c1ccc2c(c1)CCN2C(=O)Cc1cccc(OC(F)(F)F)c1
InChIKey: FRNUKXNCVLPNLI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.46, ALogP 4.19, HBA 6, HBD 2, PSA 93.37, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)CC2)nc1
InChIKey: YRBVXUGCXHRUFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 397.52, ALogP 3.57, HBA 5, HBD 1, PSA 65.9, QED 0.8
Compound (SMILES): Cc1cccc(C)c1N(C(=O)c1ccccc1F)C1CCN(CCc2ccccc2)CC1
InChIKey: JNWBOKFPWFYLIL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.57, ALogP 5.8, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): FC(F)(F)c1ccccc1CSc1nnc(-c2cnccn2)o1
InChIKey: XXKWADMZJOSEAI-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 338.31, ALogP 3.84, HBA 6, HBD 0, PSA 64.7, QED 0.67
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3F)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: ZMQLMNIQYCUZLM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 5889 nM (pChEMBL 5.230000019073486)
Descriptors: MW 790.87, ALogP 8.37, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cc5cnccc5[nH]4)cc3)cc2)n1
InChIKey: NAOYFKPOWCMSDM-WTYVLRPYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 171.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 561.65, ALogP 6.43, HBA 7, HBD 3, PSA 125.13, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NC3COC3)nc3c(C(C)C)cnn23)cc1
InChIKey: CAGQJBIABPQRCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 436.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.47, ALogP 2.63, HBA 8, HBD 3, PSA 105.47, QED 0.56
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCC1
InChIKey: VFSNEIFJRHPMTM-NGSHPTGOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 506.6, ALogP 1.13, HBA 5, HBD 4, PSA 141.83, QED 0.4
Compound (SMILES): CN1CCC(COC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)CC1
InChIKey: GGUFXFJFGJKSMI-SEAIMCLSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 748.88, ALogP 4.38, HBA 10, HBD 6, PSA 173.45, QED 0.06
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccn(C)c(=O)c4)c(C)c3)c3c(N)ncnc32)C1
InChIKey: LJNWAUWUNAYLHU-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.55, ALogP 3.22, HBA 9, HBD 1, PSA 121.16, QED 0.43
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)c12
InChIKey: VBXRREYHNWSZHB-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.4, ALogP 3.32, HBA 5, HBD 2, PSA 92.37, QED 0.71
Compound (SMILES): CN1CC(C)(C(O)(c2ccccc2)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: DHCCENVMWQKDAG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 351.37, ALogP 3.77, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)O
InChIKey: XRFGLLXMTCHLDI-NRUUGDAUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.44, ALogP -2.37, HBA 9, HBD 6, PSA 224.97, QED 0.21
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: UWKJXDSZQTXARH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 136.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 407.48, ALogP 4.28, HBA 5, HBD 1, PSA 71.01, QED 0.55
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(Cl)cc3)ncc21
InChIKey: STNHRFUPRYCOOY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 36510 nM (pChEMBL 4.440000057220459)
Descriptors: MW 342.83, ALogP 4.25, HBA 5, HBD 1, PSA 51.85, QED 0.77
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCO)cc1C2=O
InChIKey: XMLWUZJSOFUJFG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant His-tagged STAT3 (127 to 722 residues) (unknown origin) expressed in Escherichia coli BL-21 Star (De3) pLysS by bio-layer interferometry assay
Measurement: Kd = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 306.3, ALogP 0.54, HBA 7, HBD 2, PSA 109.5, QED 0.73
Compound (SMILES): O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RSHIHTOCBJCFPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 642.51, ALogP 6.6, HBA 7, HBD 3, PSA 105.12, QED 0.13
Compound (SMILES): Cc1c[nH]nc1Nc1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: BRMJZZRRPXMLCT-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.49, ALogP 1.51, HBA 8, HBD 2, PSA 113.1, QED 0.79
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(C(=O)N2CCC(C(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)CC2)cc1
InChIKey: GTSQTEZONHOFGG-ZPGRZCPFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 735.88, ALogP 3.88, HBA 9, HBD 5, PSA 164.3, QED 0.1
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(NC2CCC(=O)NC2)n1
InChIKey: FHDFZZHXMTUWSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 615.12, ALogP 5.94, HBA 8, HBD 3, PSA 135.2, QED 0.2
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(C(N)=O)cc2)n(C)c1=O
InChIKey: YIDVFVNHKLSRHO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.52, ALogP 1.72, HBA 8, HBD 3, PSA 132.73, QED 0.33
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCC1)[C@@H](C)O)C(N)=O
InChIKey: MCRYLPSBKXNDLC-QGTQIDPLSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium vivax SUB1 catalytic domain
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 739.78, ALogP -3.44, HBA 12, HBD 9, PSA 318.59, QED 0.03
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1
InChIKey: ZETMUIIASRIGER-UHFFFAOYSA-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 for 10 mins by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.58, ALogP 5.3, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C)c1
InChIKey: HHAPAAFKKUAWAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.44, ALogP 3.91, HBA 6, HBD 1, PSA 61.08, QED 0.77
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(C#N)c3)ncc21
InChIKey: VFYVDJWYYVNIBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.47, HBA 6, HBD 1, PSA 75.64, QED 0.8
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(N(C)C)c4)CC3)c12
InChIKey: WNJHZIAEDRPGFZ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.46, ALogP 3.65, HBA 4, HBD 2, PSA 77.15, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: GHKNITBSUKTBIO-ZKUUFLNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 972.24, ALogP 2.99, HBA 10, HBD 8, PSA 255.31, QED 0.05
Compound (SMILES): Nc1cc(=O)[nH]c(=S)n1CCc1ccccc1
InChIKey: BYKIKPOWQPJKOC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Antagonist activity at human MT2 receptor by BRET assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 247.32, ALogP 1.73, HBA 4, HBD 2, PSA 63.81, QED 0.81
Compound (SMILES): O=c1c2nn(CC(F)(F)F)cc2c2ccc(Cl)cc2n1-c1cccnc1
InChIKey: UPZZPSHTHNLDBW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 3261 nM (pChEMBL 5.489999771118164)
Descriptors: MW 378.74, ALogP 3.95, HBA 5, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CC(F)(F)C4)n(C)n3)n2)c1
InChIKey: WWIUDNDAUFDMEU-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.31, HBA 7, HBD 2, PSA 87.97, QED 0.57
Compound (SMILES): CC(=O)N1CC(C)(C(O)(c2ccccc2)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: XIENCLFCYWFWJB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.38, ALogP 3.69, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CCOc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C)c1
InChIKey: HKYIOJBRGZPVCL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.47, ALogP 4.3, HBA 6, HBD 1, PSA 61.08, QED 0.73
Compound (SMILES): CCCc1cc2ccccc2c2c1OP(=O)(O)Oc1c(CCC)cc3ccccc3c1-2
InChIKey: KLPONTZJGJQVGB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 63950 nM (pChEMBL 4.190000057220459)
Descriptors: MW 432.46, ALogP 7.44, HBA 3, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3Cl)ncc21
InChIKey: XKNMREQQNZWUHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 342.83, ALogP 4.25, HBA 5, HBD 1, PSA 51.85, QED 0.77
Compound (SMILES): CC(C)n1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: QGDXRFMUFQUIQB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Binding affinity to bovine xanthine oxidase assessed as inhibition constant
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 295.3, ALogP 3.45, HBA 5, HBD 1, PSA 92.05, QED 0.8
Compound (SMILES): COc1cc(/C=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)ccc1OCc1ccc(C)cc1
InChIKey: RFUNNAWGSBMBCL-UCQKPKSFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma by luciferase reporter gene assay
Measurement: EC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 509.61, ALogP 4.31, HBA 7, HBD 2, PSA 120.08, QED 0.46
Compound (SMILES): Oc1cccc(N2[C@@H]3CC[C@H]2CN(Cc2ccccc2)C3)c1
InChIKey: HNTCYKMIZDKUDF-HDICACEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in beta-arrestin 2 recruitment incubated for 90 mins by HitHunter cAMP analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.4, ALogP 3.25, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): Cc1c(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cccc1C(=O)NCCO
InChIKey: SXAOESAPPDWTLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 425.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 429.44, ALogP 4.47, HBA 4, HBD 3, PSA 74.25, QED 0.52
Compound (SMILES): COc1cc(OC)cc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)c1
InChIKey: LKGSFQYYLQQZOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 423.45, ALogP 3.69, HBA 8, HBD 2, PSA 102.69, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CC1CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: WJRHCGMTZCQBTJ-NGSHPTGOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 506.6, ALogP 1.13, HBA 5, HBD 4, PSA 141.83, QED 0.38
Compound (SMILES): Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)on1
InChIKey: OHUSKODDCGFOMQ-QJXQVQFTSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.61, ALogP 2.56, HBA 6, HBD 3, PSA 138.76, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: XWAIYDGUZKUVBC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.39, ALogP 3.92, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): CN1CCC[C@H](OC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)C1.O=CO.O=CO
InChIKey: PLJSVAFLQNCQEC-DCWMYFIGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 734.85, ALogP 4.13, HBA 10, HBD 6, PSA 173.45, QED 0.07
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(-c4cc5ccccc5s4)ncnc32)cc1
InChIKey: VWRIGODGUPSDSL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 411.49, ALogP 4.88, HBA 6, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): Cc1cccc(C(C)C)c1N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1
InChIKey: TXHNISDUXLZFPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 430.59, ALogP 6.07, HBA 3, HBD 0, PSA 36.69, QED 0.46
Compound (SMILES): CC(C)=CCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KFAWZPUNGGHZLF-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.54, HBA 7, HBD 2, PSA 89.64, QED 0.48
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: RIXTWYREMSLNAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 456.98, ALogP 5.46, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3\C(=O)Nc4ccccc43)S2)cc1
InChIKey: QMJXAJVVIKYUSC-BUHFOSPRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 630.8 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.44, ALogP 1.55, HBA 6, HBD 3, PSA 130.72, QED 0.66
Compound (SMILES): Oc1cccc(N2[C@@H]3CC[C@H]2CN(CCCc2ccccc2)C3)c1
InChIKey: PEXKBSSCTUNEBX-BGYRXZFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 322.45, ALogP 3.68, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1cc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[nH]c2cc1OC
InChIKey: MHFAWVHGIRXFHE-UHFFFAOYSA-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 for 10 mins by Ellman's method
Measurement: IC50 = 19160 nM (pChEMBL 4.71999979019165)
Descriptors: MW 421.54, ALogP 4.22, HBA 4, HBD 2, PSA 66.59, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C3\C(=O)Nc4ccccc43)n2)cc1
InChIKey: BRLXYYPZEZQDPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.39, ALogP 3.45, HBA 6, HBD 2, PSA 90.17, QED 0.71